Receptor
PDB id Resolution Class Description Source Keywords
5FP5 2.16 Å EC: 2.7.11.22 STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 WITH SMALL-MOLECULE L FLUOROBENZOIC ACID (AT222) IN AN ALTERNATE BINDING SITE. HOMO SAPIENS TRANSFERASE KINASE MITOSIS CELL CYCLE FRAGMENT SCREENINGALTERNATE BINDING SITE.
Ref.: DETECTION OF SECONDARY BINDING SITES IN PROTEINS US FRAGMENT SCREENING. PROC.NATL.ACAD.SCI.USA V. 112 15910 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1Y6 A:1297;
A:1298;
Valid;
Valid;
none;
none;
submit data
140.112 C7 H5 F O2 c1cc(...
ACE A:1296;
Invalid;
none;
submit data
44.053 C2 H4 O CC=O
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XMY 1.9 Å EC: 2.7.11.22 DISCOVERY AND CHARACTERISATION OF 2-ANILINO-4-(THIAZOL-5-YL) PYRIMIDINE TRANSCRIPTIONAL CDK INHIBITORS AS ANTICANCER A GENTS HOMO SAPIENS CELL CYCLE TRANSFERASE CDK9 INHIBITOR
Ref.: DISCOVERY AND CHARACTERISATION OF 2-ANILINO-4-( THIAZOL-5-YL)PYRIMIDINE TRANSCRIPTIONAL CDK INHIBIT ANTICANCER AGENTS CHEM.BIOL. V. 17 1111 2010
Members (169)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3PXQ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
2 2R3N ic50 = 70 nM SCZ C21 H19 N5 c1ccc(cc1)....
3 1H0V - UN4 C10 H12 N6 O2 c1[nH]c2c(....
4 4NJ3 Ki = 0.14 uM 2KD C27 H21 Cl N2 O6 COC(=O)[C@....
5 1JSV - U55 C10 H11 N5 O2 S c1cc(ccc1N....
6 1OIQ ic50 = 2.9 uM HDU C14 H13 N5 O Cc1c(n2ccc....
7 2W17 ic50 = 0.002 uM I19 C24 H30 F N7 O Cc1ncc(n1C....
8 2VTP ic50 = 0.003 uM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
9 1JVP ic50 = 1.6 uM LIG C15 H11 N3 c1ccc-2c(c....
10 1FVT - 106 C14 H9 Br N4 O3 S c1cc(ccc1/....
11 4KD1 - 1QK C21 H29 N6 O2 CCc1cnn2c1....
12 3LE6 ic50 = 0.035 uM 2BZ C17 H10 Cl N5 O2 Cc1c-2nc(c....
13 2VTI ic50 = 0.66 uM LZ3 C14 H12 N4 O3 S c1ccc2c(c1....
14 3LFS Ki = 2.5 uM A07 C17 H16 Cl N3 O CCCC(=O)Nc....
15 1PXI - CK1 C8 H5 Cl2 N3 S c1cnc(nc1c....
16 4LYN - 1YG C20 H23 N3 O2 S2 C[C@@H](c1....
17 1YKR ic50 = 0.56 uM 628 C20 H14 Cl2 N4 O3 S c1cc(c(c(c....
18 1PXN Ki ~ 0.32 uM CK6 C15 H15 N5 O S Cc1c(sc(n1....
19 2R3J ic50 = 10 nM SCJ C18 H14 Br N5 c1ccc(cc1)....
20 6Q3F - HEW C5 H5 Br N2 c1cnc(cc1B....
21 3IG7 ic50 = 9 nM EFP C18 H22 N4 O3 CC(=O)NC1C....
22 2VTS ic50 = 0.03 uM LZC C16 H23 N7 CC(C)Nc1cc....
23 1P2A ic50 = 12 nM 5BN C17 H15 F N4 O c1cc([nH]c....
24 2BHE ic50 = 1 uM BRY C16 H9 Br N2 O2 c1ccc2c(c1....
25 3UNK ic50 = 15 uM 0BY C17 H13 Cl N4 O2 c1ccc(c(c1....
26 2VTQ ic50 = 0.14 uM LZA C16 H17 F2 N5 O2 c1cc(c(c(c....
27 2C68 ic50 = 1.8 uM CT6 C18 H15 Br N5 c1cc(cc(c1....
28 3TIZ - 3TI C17 H13 N O2 c1ccc2c(c1....
29 3PXY ic50 = 5.9 uM JWS C10 H11 N5 O2 COc1ccc(c(....
30 2R3M ic50 = 10 nM SCX C19 H17 F2 N7 CCc1cnn2c1....
31 5JQ5 Kd = 2341 nM I74 C22 H30 N6 O CC(C)c1cnn....
32 2C6O - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
33 1V1K Ki = 35 uM 3FP C22 H23 F4 N5 O2 CN(C)C[C@H....
34 2VTJ ic50 = 1.9 uM LZ4 C10 H9 Cl N4 O2 S c1cc(ccc1N....
35 3EZV - EZV C25 H25 N7 CN1CCN(CC1....
36 3PXZ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
37 1W0X - OLO C15 H18 N6 O Cn1cnc2c1n....
38 2XMY Ki = 0.11 nM CDK C18 H21 N5 O4 S2 CC1=C(SC(=....
39 2UZO ic50 = 18 uM C62 C14 H10 N2 O5 S2 c1cc(ccc1c....
40 1KE7 ic50 = 8.9 nM LS3 C20 H15 N3 O4 S c1cc2c(cc1....
41 1DM2 - HMD C11 H10 Br N5 O2 C1CNC(=O)C....
42 1DI8 ic50 = 1 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
43 5JQ8 - I73 C22 H30 N6 O CC(C)c1cnn....
44 6Q4H - HGH C13 H11 N5 O3 c1cc(cc(c1....
45 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
46 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
47 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
48 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
49 1PXP Ki ~ 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
50 6Q3C - BYZ C3 H3 Br N2 c1c(cn[nH]....
51 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
52 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
53 5K4J - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
54 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
55 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
56 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
57 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
58 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
59 5IEX - 6AF C17 H21 Br N4 O3 S C[C@H]([C@....
60 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
61 3LFN Ki = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
62 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
63 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
64 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
65 6GUH Kd = 26 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
66 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
67 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
68 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
69 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
70 6Q4K - HHW C16 H12 Cl N O3 c1cc(cc(c1....
71 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
72 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
73 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
74 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
75 5FP5 - 1Y6 C7 H5 F O2 c1cc(ccc1C....
76 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
77 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
78 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
79 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
80 1PXO Ki = 2 nM CK7 C14 H12 N6 O2 S Cc1c(sc(n1....
81 1H00 ic50 = 38 uM FAP C21 H23 F2 N5 O2 CN(C)C[C@@....
82 2R3R - 6SC C18 H14 Br N5 c1ccc(cc1)....
83 1B39 Kd = 0.12 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
84 6Q4C - HH8 C8 H5 Br N2 c1cc2c(ccn....
85 3PXF Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
86 3TI1 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
87 2R3G ic50 = 800 nM SC9 C18 H14 F N5 c1ccc(c(c1....
88 2C69 ic50 = 26 uM CT8 C17 H14 Br N6 c1cc(cc(c1....
89 2VTM ic50 ~ 1 mM LZM C7 H4 N4 c1cnc2c(cn....
90 4ERW - STU C28 H26 N4 O3 C[C@@]12[C....
91 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
92 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
93 5IEV - R0N C18 H23 F3 N4 O3 S C[C@H]([C@....
94 6Q48 - HHQ C5 H4 I N O C1C(=CC=NC....
95 4D1X - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
96 5MHQ - 8QT C19 H27 N7 O CC[C@@H]([....
97 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
98 6Q4D - HHT C9 H9 Br O3 COc1cc(ccc....
99 1URW ic50 < 0.003 uM I1P C21 H24 N8 O2 S CN(C)CCCNS....
100 5FP6 - MFZ C11 H7 Cl2 N O c1cc(c2c(c....
101 1CKP - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
102 1KE6 ic50 = 5.7 nM LS2 C17 H15 N5 O3 S2 CNS(=O)(=O....
103 2C6K ic50 = 0.73 uM DT2 C17 H21 N7 O2 S c1cc(ccc1N....
104 6Q4F - 26D C5 H7 N3 c1cc(nc(c1....
105 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
106 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
107 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
108 6Q4I - HGK C13 H11 N O4 c1cc(ccc1C....
109 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
110 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
111 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
112 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
113 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
114 6Q4B - HHN C4 H3 Br N2 c1c(cncn1)....
115 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
116 5A14 - LQ5 C24 H26 F3 N7 O2 CN1CCN(CC1....
117 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
118 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
119 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
120 6Q4J - HHB C12 H11 N3 O2 c1cc(cc(c1....
121 5D1J ic50 = 48 nM 56H C17 H24 N4 O2 S2 CC(C)(C)c1....
122 5IEY - 6AE C14 H19 N5 O3 S C[C@H]([C@....
123 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
124 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
125 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
126 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
127 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
128 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
129 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
130 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
131 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
132 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
133 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
134 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
135 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
136 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
137 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
138 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
139 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
140 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
141 6Q4A - HGW C4 H3 I N2 c1c(cncn1)....
142 1H08 - BYP BWP n/a n/a
143 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
144 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
145 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
146 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
147 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
148 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
149 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
150 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
151 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
152 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
153 6Q3B - PYZ C3 H3 I N2 c1c(cn[nH]....
154 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
155 6Q49 - HGQ C5 H4 Br N O C1=CNC(=O)....
156 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
157 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
158 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
159 6GUK Kd = 725 nM FC8 C19 H24 Cl N7 CCn1cnc2c1....
160 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
161 4D1Z - WG8 C13 H10 N2 O3 S c1cc2ccc(n....
162 6Q4E Kd = 350 uM HH5 C5 H4 I N5 c1[nH]c2c(....
163 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
164 2C5Y ic50 = 0.25 uM MTW C19 H15 N7 O2 c1cc(cc(c1....
165 6Q4G Kd = 50 uM HJK C13 H11 N5 O2 c1cc(cc(c1....
166 2R3K ic50 = 100 nM SCQ C18 H14 Br N5 c1ccc(cc1)....
167 2V0D - C53 C9 H7 N3 O S [H]/N=C1/N....
168 2W1H ic50 = 0.052 uM L0F C17 H13 N5 O c1ccc(cc1)....
169 1Y91 ic50 = 0.059 uM CT9 C23 H33 N7 O2 S CC(C)c1cnn....
70% Homology Family (172)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 3PXQ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
2 2R3N ic50 = 70 nM SCZ C21 H19 N5 c1ccc(cc1)....
3 1H0V - UN4 C10 H12 N6 O2 c1[nH]c2c(....
4 4NJ3 Ki = 0.14 uM 2KD C27 H21 Cl N2 O6 COC(=O)[C@....
5 1JSV - U55 C10 H11 N5 O2 S c1cc(ccc1N....
6 1OIQ ic50 = 2.9 uM HDU C14 H13 N5 O Cc1c(n2ccc....
7 2W17 ic50 = 0.002 uM I19 C24 H30 F N7 O Cc1ncc(n1C....
8 2VTP ic50 = 0.003 uM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
9 1JVP ic50 = 1.6 uM LIG C15 H11 N3 c1ccc-2c(c....
10 1FVT - 106 C14 H9 Br N4 O3 S c1cc(ccc1/....
11 4KD1 - 1QK C21 H29 N6 O2 CCc1cnn2c1....
12 3LE6 ic50 = 0.035 uM 2BZ C17 H10 Cl N5 O2 Cc1c-2nc(c....
13 2VTI ic50 = 0.66 uM LZ3 C14 H12 N4 O3 S c1ccc2c(c1....
14 3LFS Ki = 2.5 uM A07 C17 H16 Cl N3 O CCCC(=O)Nc....
15 1PXI - CK1 C8 H5 Cl2 N3 S c1cnc(nc1c....
16 4LYN - 1YG C20 H23 N3 O2 S2 C[C@@H](c1....
17 1YKR ic50 = 0.56 uM 628 C20 H14 Cl2 N4 O3 S c1cc(c(c(c....
18 1PXN Ki ~ 0.32 uM CK6 C15 H15 N5 O S Cc1c(sc(n1....
19 2R3J ic50 = 10 nM SCJ C18 H14 Br N5 c1ccc(cc1)....
20 6Q3F - HEW C5 H5 Br N2 c1cnc(cc1B....
21 3IG7 ic50 = 9 nM EFP C18 H22 N4 O3 CC(=O)NC1C....
22 2VTS ic50 = 0.03 uM LZC C16 H23 N7 CC(C)Nc1cc....
23 1P2A ic50 = 12 nM 5BN C17 H15 F N4 O c1cc([nH]c....
24 2BHE ic50 = 1 uM BRY C16 H9 Br N2 O2 c1ccc2c(c1....
25 3UNK ic50 = 15 uM 0BY C17 H13 Cl N4 O2 c1ccc(c(c1....
26 2VTQ ic50 = 0.14 uM LZA C16 H17 F2 N5 O2 c1cc(c(c(c....
27 2C68 ic50 = 1.8 uM CT6 C18 H15 Br N5 c1cc(cc(c1....
28 3TIZ - 3TI C17 H13 N O2 c1ccc2c(c1....
29 3PXY ic50 = 5.9 uM JWS C10 H11 N5 O2 COc1ccc(c(....
30 2R3M ic50 = 10 nM SCX C19 H17 F2 N7 CCc1cnn2c1....
31 5JQ5 Kd = 2341 nM I74 C22 H30 N6 O CC(C)c1cnn....
32 2C6O - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
33 1V1K Ki = 35 uM 3FP C22 H23 F4 N5 O2 CN(C)C[C@H....
34 2VTJ ic50 = 1.9 uM LZ4 C10 H9 Cl N4 O2 S c1cc(ccc1N....
35 3EZV - EZV C25 H25 N7 CN1CCN(CC1....
36 3PXZ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
37 1W0X - OLO C15 H18 N6 O Cn1cnc2c1n....
38 2XMY Ki = 0.11 nM CDK C18 H21 N5 O4 S2 CC1=C(SC(=....
39 2UZO ic50 = 18 uM C62 C14 H10 N2 O5 S2 c1cc(ccc1c....
40 1KE7 ic50 = 8.9 nM LS3 C20 H15 N3 O4 S c1cc2c(cc1....
41 1DM2 - HMD C11 H10 Br N5 O2 C1CNC(=O)C....
42 1DI8 ic50 = 1 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
43 5JQ8 - I73 C22 H30 N6 O CC(C)c1cnn....
44 6Q4H - HGH C13 H11 N5 O3 c1cc(cc(c1....
45 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
46 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
47 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
48 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
49 1PXP Ki ~ 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
50 6Q3C - BYZ C3 H3 Br N2 c1c(cn[nH]....
51 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
52 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
53 5K4J - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
54 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
55 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
56 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
57 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
58 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
59 5IEX - 6AF C17 H21 Br N4 O3 S C[C@H]([C@....
60 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
61 3LFN Ki = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
62 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
63 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
64 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
65 6GUH Kd = 26 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
66 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
67 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
68 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
69 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
70 6Q4K - HHW C16 H12 Cl N O3 c1cc(cc(c1....
71 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
72 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
73 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
74 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
75 5FP5 - 1Y6 C7 H5 F O2 c1cc(ccc1C....
76 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
77 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
78 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
79 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
80 1PXO Ki = 2 nM CK7 C14 H12 N6 O2 S Cc1c(sc(n1....
81 1H00 ic50 = 38 uM FAP C21 H23 F2 N5 O2 CN(C)C[C@@....
82 2R3R - 6SC C18 H14 Br N5 c1ccc(cc1)....
83 1B39 Kd = 0.12 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
84 6Q4C - HH8 C8 H5 Br N2 c1cc2c(ccn....
85 3PXF Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
86 3TI1 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
87 2R3G ic50 = 800 nM SC9 C18 H14 F N5 c1ccc(c(c1....
88 2C69 ic50 = 26 uM CT8 C17 H14 Br N6 c1cc(cc(c1....
89 2VTM ic50 ~ 1 mM LZM C7 H4 N4 c1cnc2c(cn....
90 4ERW - STU C28 H26 N4 O3 C[C@@]12[C....
91 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
92 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
93 5IEV - R0N C18 H23 F3 N4 O3 S C[C@H]([C@....
94 6Q48 - HHQ C5 H4 I N O C1C(=CC=NC....
95 4D1X - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
96 5MHQ - 8QT C19 H27 N7 O CC[C@@H]([....
97 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
98 6Q4D - HHT C9 H9 Br O3 COc1cc(ccc....
99 1URW ic50 < 0.003 uM I1P C21 H24 N8 O2 S CN(C)CCCNS....
100 5FP6 - MFZ C11 H7 Cl2 N O c1cc(c2c(c....
101 1CKP - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
102 1KE6 ic50 = 5.7 nM LS2 C17 H15 N5 O3 S2 CNS(=O)(=O....
103 2C6K ic50 = 0.73 uM DT2 C17 H21 N7 O2 S c1cc(ccc1N....
104 6Q4F - 26D C5 H7 N3 c1cc(nc(c1....
105 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
106 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
107 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
108 6Q4I - HGK C13 H11 N O4 c1cc(ccc1C....
109 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
110 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
111 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
112 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
113 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
114 6Q4B - HHN C4 H3 Br N2 c1c(cncn1)....
115 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
116 5A14 - LQ5 C24 H26 F3 N7 O2 CN1CCN(CC1....
117 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
118 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
119 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
120 6Q4J - HHB C12 H11 N3 O2 c1cc(cc(c1....
121 5D1J ic50 = 48 nM 56H C17 H24 N4 O2 S2 CC(C)(C)c1....
122 5IEY - 6AE C14 H19 N5 O3 S C[C@H]([C@....
123 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
124 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
125 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
126 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
127 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
128 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
129 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
130 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
131 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
132 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
133 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
134 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
135 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
136 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
137 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
138 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
139 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
140 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
141 6Q4A - HGW C4 H3 I N2 c1c(cncn1)....
142 1H08 - BYP BWP n/a n/a
143 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
144 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
145 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
146 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
147 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
148 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
149 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
150 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
151 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
152 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
153 6Q3B - PYZ C3 H3 I N2 c1c(cn[nH]....
154 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
155 6Q49 - HGQ C5 H4 Br N O C1=CNC(=O)....
156 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
157 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
158 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
159 6GUK Kd = 725 nM FC8 C19 H24 Cl N7 CCn1cnc2c1....
160 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
161 4D1Z - WG8 C13 H10 N2 O3 S c1cc2ccc(n....
162 6Q4E Kd = 350 uM HH5 C5 H4 I N5 c1[nH]c2c(....
163 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
164 2C5Y ic50 = 0.25 uM MTW C19 H15 N7 O2 c1cc(cc(c1....
165 6Q4G Kd = 50 uM HJK C13 H11 N5 O2 c1cc(cc(c1....
166 2R3K ic50 = 100 nM SCQ C18 H14 Br N5 c1ccc(cc1)....
167 2V0D - C53 C9 H7 N3 O S [H]/N=C1/N....
168 2W1H ic50 = 0.052 uM L0F C17 H13 N5 O c1ccc(cc1)....
169 1Y91 ic50 = 0.059 uM CT9 C23 H33 N7 O2 S CC(C)c1cnn....
170 4AU8 ic50 = 551 nM Z3R C11 H8 N2 O2 S3 c1ccc2c(c1....
171 1V0P ic50 = 0.13 uM PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
172 1V0O ic50 = 5.5 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
50% Homology Family (477)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3IGO - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 3NCG - BK1 C19 H19 N5 CC(C)n1c2c....
3 3MWU - BK3 C22 H24 N6 c1ccc2c(c1....
4 6NG0 Ki = 10 nM B49 C22 H27 F N4 O2 CCN(CC)CCN....
5 2XF0 ic50 = 30 uM 4UB C15 H11 N5 c1ccc(cc1)....
6 2YM6 ic50 = 0.88 uM YM6 C14 H16 N6 O c1cncc2c1c....
7 6FCK ic50 = 0.031 uM D4Z C20 H22 N4 O c1ccc(cc1)....
8 4QYG ic50 = 0.0041 uM 3DW C22 H21 N5 O2 CN1CCN(CC1....
9 3TKH ic50 = 47 nM 07S C23 H27 N7 O2 S c1cc(cnc1)....
10 2XEZ ic50 = 1.5 uM XEZ C12 H9 N7 c1c[nH]nc1....
11 2HXL ic50 = 12 nM 422 C23 H24 N6 c1cc2c(cc1....
12 5OQ7 ic50 = 0.8743 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
13 5F4N ic50 = 2.2 nM 5UY C17 H19 N7 O3 COC(=O)c1c....
14 2E9N ic50 = 6.2 nM 76A C29 H27 N3 O3 c1cc(ccc1c....
15 2YM3 ic50 = 1.2 uM YM3 C14 H19 N5 O3 CCOC(=O)c1....
16 2YDI - YDI C16 H20 N4 O3 S CN(C)CCOc1....
17 5OP5 ic50 = 0.4964 uM 3FE C17 H15 N5 O c1cc(cc(c1....
18 3NLB ic50 = 35 nM 5BE C21 H28 N6 O Cc1c(c([nH....
19 3JVR Ki = 1.89 uM AGX C16 H13 Cl2 N3 O2 C[C@@H](c1....
20 2WMX ic50 = 0.86 uM ZY6 C17 H19 N5 O c1ccc(cc1)....
21 2C3J Ki = 0.659 uM DBQ C11 H11 N5 O2 c1c[nH]c2c....
22 2YM7 ic50 = 0.13 uM YM7 C15 H18 N8 c1c(ncnc1N....
23 2X8I ic50 = 0.19 uM X8I C17 H13 N3 O2 CC1=CC2=NN....
24 2YDJ ic50 = 0.005 uM YDJ C17 H19 F N4 O2 S c1cc(cc(c1....
25 4QYE ic50 = 1.2 uM 3DL C17 H12 N2 O3 c1cc(cc(c1....
26 5OP7 - A1K C19 H21 Cl N6 O3 CNc1c2c(c[....
27 5OOP - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
28 5OPR ic50 = 5.8506 uM A3E C21 H26 N6 O CC(C)n1cc(....
29 2BRG ic50 = 6.1 uM DFY C21 H19 N3 O2 CN(CCO)c1c....
30 5OQ5 ic50 = 0.052 uM 4K4 C31 H38 N8 O3 CN1CCN(CC1....
31 2CGU ic50 = 13.4 uM 3A3 C17 H13 N O7 c1cc-2c(cc....
32 2WMR ic50 = 52 uM ZYR C10 H10 N2 O S C1CCc2c(c3....
33 3PA5 ic50 = 2 nM C73 C17 H19 Cl N4 O2 S c1cc(ccc1c....
34 2WMV ic50 = 9.2 uM ZYV C10 H14 N6 O c1[nH]c2c(....
35 5OQ8 ic50 = 4.0577 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
36 2CGX ic50 = 15.6 uM 3D3 C7 H8 N6 O S c1nc(c2c(n....
37 4QYF - 3DV C17 H13 N3 O3 c1cc(cc(c1....
38 5OPS ic50 = 1.9827 uM A3Q C14 H9 N3 O c1cc(cc(c1....
39 3JVS Ki = 0.146 uM AGY C22 H22 N4 O4 CC(C)(C)c1....
40 2WMW ic50 = 0.39 uM ZYW C11 H14 Br N5 O c1c2c(c(cn....
41 2BR1 Ki = 7.2 uM PFP C22 H21 N3 O4 COc1ccc(cc....
42 2C3L Ki = 0.026 uM IDZ C14 H10 N4 c1ccc2c(c1....
43 5OP2 ic50 = 0.5543 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
44 2X8E ic50 = 0.014 uM X8E C16 H12 N4 O CC1=CC2=NN....
45 2X8D ic50 = 0.8 uM X8D C11 H9 N3 O CC1=CC2=NN....
46 2YEX ic50 = 0.0001 uM YEX C15 H12 N4 O CC1=CC2=NN....
47 2BRM Ki = 1.3 uM DFZ C20 H18 N4 O c1ccc(cc1)....
48 1NVQ Ki = 5.6 nM UCN C28 H26 N4 O4 C[C@@]12[C....
49 5OOR - STU C28 H26 N4 O3 C[C@@]12[C....
50 3PA4 ic50 = 3 nM C72 C19 H19 Cl N4 O S c1cc(ccc1c....
51 4RVK ic50 = 13.5 nM 3XK C19 H13 N5 O CC(=O)Nc1c....
52 2HOG ic50 = 0.3 nM 710 C24 H25 N7 O c1cc2c(cc1....
53 6FC8 ic50 = 0.012 uM D4Q C19 H19 F N4 O S c1cc(cc(c1....
54 3LFN Ki = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
55 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
56 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
57 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
58 6GUH Kd = 26 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
59 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
60 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
61 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
62 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
63 6Q4K - HHW C16 H12 Cl N O3 c1cc(cc(c1....
64 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
65 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
66 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
67 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
68 5FP5 - 1Y6 C7 H5 F O2 c1cc(ccc1C....
69 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
70 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
71 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
72 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
73 1PXO Ki = 2 nM CK7 C14 H12 N6 O2 S Cc1c(sc(n1....
74 1H00 ic50 = 38 uM FAP C21 H23 F2 N5 O2 CN(C)C[C@@....
75 2R3R - 6SC C18 H14 Br N5 c1ccc(cc1)....
76 1B39 Kd = 0.12 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
77 6Q4C - HH8 C8 H5 Br N2 c1cc2c(ccn....
78 3PXF Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
79 3TI1 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
80 2R3G ic50 = 800 nM SC9 C18 H14 F N5 c1ccc(c(c1....
81 2C69 ic50 = 26 uM CT8 C17 H14 Br N6 c1cc(cc(c1....
82 2VTM ic50 ~ 1 mM LZM C7 H4 N4 c1cnc2c(cn....
83 4ERW - STU C28 H26 N4 O3 C[C@@]12[C....
84 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
85 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
86 5IEV - R0N C18 H23 F3 N4 O3 S C[C@H]([C@....
87 6Q48 - HHQ C5 H4 I N O C1C(=CC=NC....
88 4D1X - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
89 5MHQ - 8QT C19 H27 N7 O CC[C@@H]([....
90 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
91 6Q4D - HHT C9 H9 Br O3 COc1cc(ccc....
92 1URW ic50 < 0.003 uM I1P C21 H24 N8 O2 S CN(C)CCCNS....
93 5FP6 - MFZ C11 H7 Cl2 N O c1cc(c2c(c....
94 1CKP - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
95 1KE6 ic50 = 5.7 nM LS2 C17 H15 N5 O3 S2 CNS(=O)(=O....
96 2C6K ic50 = 0.73 uM DT2 C17 H21 N7 O2 S c1cc(ccc1N....
97 6Q4F - 26D C5 H7 N3 c1cc(nc(c1....
98 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
99 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
100 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
101 6Q4I - HGK C13 H11 N O4 c1cc(ccc1C....
102 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
103 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
104 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
105 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
106 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
107 6Q4B - HHN C4 H3 Br N2 c1c(cncn1)....
108 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
109 5A14 - LQ5 C24 H26 F3 N7 O2 CN1CCN(CC1....
110 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
111 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
112 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
113 6Q4J - HHB C12 H11 N3 O2 c1cc(cc(c1....
114 5D1J ic50 = 48 nM 56H C17 H24 N4 O2 S2 CC(C)(C)c1....
115 5IEY - 6AE C14 H19 N5 O3 S C[C@H]([C@....
116 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
117 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
118 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
119 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
120 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
121 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
122 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
123 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
124 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
125 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
126 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
127 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
128 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
129 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
130 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
131 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
132 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
133 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
134 6Q4A - HGW C4 H3 I N2 c1c(cncn1)....
135 1H08 - BYP BWP n/a n/a
136 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
137 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
138 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
139 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
140 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
141 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
142 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
143 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
144 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
145 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
146 6Q3B - PYZ C3 H3 I N2 c1c(cn[nH]....
147 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
148 6Q49 - HGQ C5 H4 Br N O C1=CNC(=O)....
149 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
150 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
151 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
152 6GUK Kd = 725 nM FC8 C19 H24 Cl N7 CCn1cnc2c1....
153 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
154 4D1Z - WG8 C13 H10 N2 O3 S c1cc2ccc(n....
155 6Q4E Kd = 350 uM HH5 C5 H4 I N5 c1[nH]c2c(....
156 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
157 2C5Y ic50 = 0.25 uM MTW C19 H15 N7 O2 c1cc(cc(c1....
158 6Q4G Kd = 50 uM HJK C13 H11 N5 O2 c1cc(cc(c1....
159 2R3K ic50 = 100 nM SCQ C18 H14 Br N5 c1ccc(cc1)....
160 2V0D - C53 C9 H7 N3 O S [H]/N=C1/N....
161 2W1H ic50 = 0.052 uM L0F C17 H13 N5 O c1ccc(cc1)....
162 1Y91 ic50 = 0.059 uM CT9 C23 H33 N7 O2 S CC(C)c1cnn....
163 4FII - ARG PRO LYS PRO LEU VAL ASP PRO n/a n/a
164 4NJD ic50 = 0.79 uM NJD C21 H20 N8 O COc1nc(nc(....
165 4JDK - ARG ARG ARG ARG SER TRP TYR n/a n/a
166 5XVG Ki = 0.009 uM 8FX C20 H22 Cl N7 O C[C@@H]1CN....
167 5VED - STU C28 H26 N4 O3 C[C@@]12[C....
168 2X4Z Ki = 18.7 nM 7KC C25 H30 N8 O S Cc1nc2ccsc....
169 5XVA Ki = 0.051 uM 8FU C18 H20 Cl N7 O Cc1cc(n[nH....
170 2CDZ - 23D C19 H24 Cl N7 CCn1cnc2c1....
171 4JDI - ARG ARG ARG ARG SER TRP TYR n/a n/a
172 2ZV2 - 609 C19 H10 N2 O3 c1ccc2c(c1....
173 4ONA ic50 = 0.002 uM UW1 C19 H23 N5 O2 CCOc1ccc2c....
174 4JBV ic50 = 0.003 uM V68 C26 H32 N6 O CC(C)COc1c....
175 3NYV - DTQ C16 H15 N3 O3 COc1cc2c(c....
176 3T3U Ki = 0.0025 uM BK6 C22 H24 N6 O COc1ccc2cc....
177 3KU2 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
178 4M84 ic50 = 0.049 uM 21E C17 H19 N5 O CC(C)(C)n1....
179 3HX4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
180 3UPX Ki = 0.0075 uM B6A C20 H22 N4 O c1ccc(cc1)....
181 3SXF Ki = 0.0025 uM BK5 C20 H21 N5 O CCOc1ccc2c....
182 3T3V Ki = 0.003 uM BK4 C19 H19 N5 O CC(C)n1c2c....
183 3I7B ic50 = 0.066 uM BK1 C19 H19 N5 CC(C)n1c2c....
184 3V5P Ki = 0.011 uM C88 C19 H24 N6 O Cc1cc(ccc1....
185 3V51 - I76 C25 H22 Cl N5 O CC(C)n1c2c....
186 3UPZ - B5A C11 H16 N6 c1c2c(ncnc....
187 3I7C ic50 = 0.018 uM BK2 C19 H19 N5 CC(C)(C)n1....
188 3V5T - UW9 C24 H30 N6 O CCOc1ccc2c....
189 3N51 - BK3 C22 H24 N6 c1ccc2c(c1....
190 6HME - FXB C21 H21 N O3 CC(C)n1c2c....
191 6HOP - FER C10 H10 O4 COc1cc(ccc....
192 5OTO - AQW C24 H23 Cl2 N3 CCc1ccccc1....
193 3AT4 Kd = 2.26 nM CCK C20 H20 N6 O2 CC(C)Nc1cc....
194 3OWJ Ki = 0.86 uM 1EL C17 H14 N2 O2 Cc1c2c(c(c....
195 6EII - B5W C22 H23 Cl N c1ccc(cc1)....
196 5CU0 - 54R C18 H21 Cl N2 O CC(=O)NCCC....
197 5H8E ic50 < 0.003 uM 5Y3 C21 H25 N9 O CC(=O)Nc1c....
198 5OWH - B0K C10 H9 Br4 N3 c1nc2c(n1C....
199 3WAR - NIO C6 H5 N O2 c1cc(cnc1)....
200 5MOE Kd = 500 uM OQC C11 H10 Cl N O c1cc(c(cc1....
201 5OUE - AVZ C18 H19 Cl N3 c1ccc(cc1)....
202 5MOD Kd = 300 uM 86L C10 H14 Cl N O CC(C)Oc1cc....
203 5OWL - B0K C10 H9 Br4 N3 c1nc2c(n1C....
204 6HBN - FXB C21 H21 N O3 CC(C)n1c2c....
205 5CU3 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
206 5OTR - AU8 C13 H12 Cl2 N c1ccc(cc1)....
207 4KWP Ki = 0.04 uM EXX C12 H10 Br4 N2 O3 c1nc2c(n1[....
208 5OSL - A9K C13 H12 Cl N O c1ccc(c(c1....
209 5N9N Ki = 0.4 nM KC5 C20 H15 Cl2 N O4 COc1ccc(cc....
210 5CSP Kd = 58 uM 54G C8 H8 O3 Cc1ccc(c(c....
211 5CTP - 54R C18 H21 Cl N2 O CC(=O)NCCC....
212 5MOW - BR9 C5 H6 Br N3 c1c(cnc(c1....
213 4UB7 Ki = 2.5 nM 3G5 C16 H8 Br2 O5 c1cc(ccc1C....
214 5MMF - JMB C16 H19 Cl N CCC[NH2+]C....
215 5OTH - AQ8 C25 H26 Cl N3 O CCc1ccccc1....
216 1PJK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
217 3NSZ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
218 5OTI - AOK C25 H26 Cl N3 CCc1ccccc1....
219 3AXW - TID C9 H7 N3 O2 S c1cc(ccc1c....
220 5MO6 - KXZ C19 H21 Cl N2 O3 c1ccc(cc1)....
221 2PVR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
222 3C13 - EMO C15 H10 O5 Cc1cc2c(c(....
223 5CS6 Kd = 630 uM K82 C10 H14 Cl N O CCCOc1ccc(....
224 3PE2 Ki = 0.175 nM E1B C20 H12 N4 O2 C#Cc1cccc(....
225 5CT0 - 54P C16 H18 Cl N O c1ccc(cc1)....
226 5CU6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
227 5M4C - 7EY C16 H14 N2 O2 S2 Cc1ccc(cc1....
228 5MO7 - YRA C16 H17 Cl N2 O c1ccc(cc1)....
229 5N9L Ki = 15 nM 8QH C20 H15 Cl2 N O3 Cc1ccc(cc1....
230 5OT5 - AWK C25 H26 Cl N3 CCc1ccccc1....
231 3OWK ic50 = 1.5 uM 18E C16 H11 Cl N2 O Cc1cnc(c2c....
232 5MMR - H83 C17 H21 Cl N2 c1ccc(cc1)....
233 5MPJ - J2P C15 H17 Cl N CC[NH2+]Cc....
234 5OQU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
235 6GIH - EZN C15 H13 Cl N2 c1cc(c2cc[....
236 5CSV - GAB C7 H7 N O2 c1cc(cc(c1....
237 5MOT - HBD C7 H7 N O2 c1cc(ccc1C....
238 3R0T ic50 = 0.91 nM FU9 C22 H16 F3 N5 O2 c1cc(cc(c1....
239 3PE1 Ki = 0.38 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
240 3JUH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
241 5CLP - 42J C8 H9 Cl2 N c1cc(c(cc1....
242 5ORH Kd = 41 uM A4N C14 H14 Cl N Cc1ccccc1c....
243 3H30 Ki = 29.2 uM RFZ C12 H12 Cl2 N2 O4 c1c2c(cc(c....
244 2ZJW ic50 = 0.04 uM REF C14 H6 O8 c1c2c-3c(c....
245 6HOU - V55 C8 H8 O3 COc1cc(ccc....
246 5OSZ - AHK C24 H25 Cl N3 CCc1ccccc1....
247 4GRB ic50 = 17 nM 0XG C19 H18 N4 O4 S CN(C)C(=O)....
248 5OT6 - AJK C19 H20 Cl N2 c1ccc(cc1)....
249 6EHK - AUW C24 H23 Cl2 N3 CCc1ccccc1....
250 3MB7 ic50 = 200 nM 14I C16 H8 O6 c1cc2c(cc(....
251 5OS8 - J27 C14 H14 Cl F N Cc1cc(ccc1....
252 5OTY - AUW C24 H23 Cl2 N3 CCc1ccccc1....
253 5OTD - AOW C24 H24 Cl N4 O2 CCc1ccccc1....
254 6GMD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
255 5CVF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
256 6HNY - GHT C19 H19 N O4 CN1CCc2cc(....
257 5CX9 - 551 C20 H23 Cl N2 O3 COC(=O)CC(....
258 5OUL - AWE C13 H11 Cl F N c1cc(cc(c1....
259 3SHE - I85 C24 H22 F3 N5 O2 c1cc(cc(c1....
260 5IZJ - 6J9 C10 H13 N5 c1c[nH]c2c....
261 3AG9 Ki = 9 nM A02 C40 H70 N18 O9 [H]/N=C(N)....
262 5IZF Kd = 1.7 nM 6J9 AZ1 DAR ACA DAR NH2 n/a n/a
263 2VZ6 - FEF C20 H19 N3 O4 c1ccc2c(c1....
264 2Z7R ic50 = 3 nM STU C28 H26 N4 O3 C[C@@]12[C....
265 4J8M ic50 = 48 nM CJ5 C26 H25 F3 N8 O c1cc(cc(c1....
266 5ORO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
267 5OS4 Kd = 1665 uM A8H C14 H15 N O2 c1ccc(cc1)....
268 6HJJ ic50 = 1.7 uM G7T C26 H24 F4 N6 O2 Cc1cc(ccc1....
269 5ORS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
270 5ORL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
271 5DR9 - 5E2 C16 H9 Br Cl N O2 c1cc(cc(c1....
272 4DEA ic50 = 256 nM NHI C18 H14 N4 O4 c1cc(ccc1C....
273 5DN3 Kd = 3.77 uM 5DN C16 H9 Br F N O2 c1cc(cc(c1....
274 6C2T - EGJ C27 H26 Cl F N4 O2 S C[C@H]1C[C....
275 5ORP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
276 4DEE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
277 5OSE Kd = 681 uM A98 C6 H9 N3 O2 S2 CCSc1nnc(s....
278 6R4B - JSN C14 H15 F2 N3 O2 CC1=NC(=O)....
279 5DNR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
280 3UOD Kd = 49 nM 0C3 C18 H13 F3 N4 O2 c1ccc(c(c1....
281 3EFW - AK8 C25 H21 F3 N6 O2 Cc1cc(ccc1....
282 5DT0 - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
283 3UO4 Kd = 299 nM 0C0 C23 H18 N4 O2 c1ccc(cc1)....
284 3UP2 Kd = 40 nM 0C8 C18 H13 F3 N4 O3 c1ccc(c(c1....
285 5ORX ic50 = 308 uM A6H C11 H8 Cl2 N2 O c1cc(c(c(c....
286 5ORN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
287 5OS5 ic50 = 108 uM A8K C12 H10 O2 S c1cc(ccc1O....
288 5DR2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
289 3DJ5 - AK5 C21 H20 Br N5 O3 S COc1ccc(cc....
290 6R4D - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
291 3UOL ic50 = 3.1 nM 0C7 C17 H13 Cl N8 c1ccc(c(c1....
292 3D14 ic50 = 22 nM AK1 C19 H15 F3 N6 O S2 c1cc(cc(c1....
293 5OSD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
294 5OS2 Kd = 1821 uM A7K C13 H21 N2 O c1ccc(c(c1....
295 4BN1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
296 2NP8 ic50 = 42 nM CC3 C21 H18 F3 N5 O c1cc(cc(c1....
297 5ORR ic50 = 899 uM A5Q C9 H6 F3 N3 S c1cc(ccc1c....
298 4JBQ - VX6 C23 H28 N8 O S Cc1cc([nH]....
299 5OS3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
300 5DRD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
301 5DPV - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
302 5ORZ ic50 = 245 uM A6W C10 H9 N O2 S2 COC(=O)c1c....
303 4UYN ic50 = 2 nM Y3M C25 H22 N4 O4 S CCOC(=O)c1....
304 5DT3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
305 2WTV Ki = 1.8 nM ZZL C25 H15 Cl F2 N4 O2 c1cc(c(c(c....
306 6HJK ic50 = 25 nM G7W C25 H20 F4 N6 O2 CC(C)n1c2c....
307 3O50 - LJE C24 H17 F3 N4 O2 Cc1cc(ccc1....
308 2J4Z ic50 = 65 nM 626 C23 H24 N6 O2 S CN1CCN(CC1....
309 3LAU ic50 = 0.044 uM OFI C17 H17 N3 O2 CCCC(=O)Nc....
310 3DAJ ic50 = 2.9 uM FXG C22 H29 N7 O2 CCCCNC(=O)....
311 4JBO ic50 = 24 nM WPH C31 H32 N6 O3 CN(C)CCOc1....
312 5ORW Kd = 796 uM A6E C13 H16 F N O2 S c1cc(ccc1O....
313 2C6D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
314 5OS0 Kd = 2792 uM A6Z C12 H15 Cl N3 c1cc(cc(c1....
315 3K5U ic50 = 309 nM PFQ C20 H17 N3 O2 c1ccc(cc1)....
316 4KS7 - 7KC C25 H30 N8 O S Cc1nc2ccsc....
317 4KS8 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
318 4DGN ic50 = 0.35 uM LU2 C15 H10 O6 c1cc(c(cc1....
319 1M2Q - MNX C13 H7 N O6 c1cc(c2c(c....
320 2OXY - K17 C7 H2 Br4 N2 c1[nH]c2c(....
321 1M2R - MNY C14 H10 N2 O4 c1cc(c2c(c....
322 3KXN - K8X C7 H2 I4 N2 c1[nH]c2c(....
323 6QS5 ic50 = 0.57 uM JGB C10 H8 N2 O3 c1cc(c(cc1....
324 1ZOE Ki = 0.04 uM K25 C9 H7 Br4 N3 CN(C)c1[nH....
325 2PVL Ki = 0.024 uM P55 C18 H20 N8 CCN1CCN(CC....
326 1LP4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
327 2PVN Ki = 0.00035 uM P63 C20 H16 N8 O CC(=O)Nc1c....
328 3KXG - K6X C7 H Br5 N2 c12c(c(c(c....
329 3BE9 Ki = 24 nM P04 C19 H21 N7 O c1cc2cc(c1....
330 2OXX - K22 C7 H2 Br4 N2 S c12c(c(c(c....
331 3KXM - K74 C11 H9 Br4 N3 O S CNC(=O)CSc....
332 1LR4 - BEN C7 H8 N2 [H]/N=C(c1....
333 1OM1 Ki = 0.17 uM IQA C17 H12 N2 O3 c1ccc2c(c1....
334 1ZOH Ki = 0.1 uM K44 C10 H7 Br4 N3 C[N@@]1CCn....
335 2PVK Ki = 0.008 uM P45 C19 H14 Cl N7 c1ccc(cc1)....
336 1DAY - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
337 3EH9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
338 1IG1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
339 5AUW ic50 = 8.9 uM QUE C15 H10 O7 c1cc(c(cc1....
340 5AV2 - KMP C15 H10 O6 c1cc(ccc1C....
341 5AUU ic50 = 21 uM LU2 C15 H10 O6 c1cc(c(cc1....
342 3EHA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
343 5AV3 - KMP C15 H10 O6 c1cc(ccc1C....
344 5AUT Kd = 6.7 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
345 5AV0 ic50 = 280 uM 47X C15 H10 O5 c1cc(c(cc1....
346 1JKK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
347 3F5U - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
348 5AV4 - GEN C15 H10 O5 c1cc(ccc1C....
349 5AUX ic50 = 10 uM KMP C15 H10 O6 c1cc(ccc1C....
350 5AUV ic50 = 31 uM AGI C15 H10 O5 c1cc(ccc1C....
351 2XK6 - EQH C18 H21 N3 O2 S c1csc(c1C2....
352 2W5A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
353 5M55 ic50 = 0.24 uM 7GG C17 H20 N6 CCN(CC)/C=....
354 2XNM ic50 = 0.16 uM WGZ C27 H27 F3 N4 O3 S C[C@H](c1c....
355 2XKF ic50 = 0.87 uM BX1 C19 H24 N4 O5 COc1cc(cc(....
356 2JAV ic50 ~ 8 uM 5Z5 C17 H16 Cl N3 O2 Cc1c([nH]c....
357 5M53 ic50 = 0.62 uM 7GJ C21 H26 N6 O2 CN(C)C(=O)....
358 2XK8 ic50 = 2.4 uM 5R1 C21 H21 N3 O6 COc1cc(ccc....
359 2WQO - VGK C21 H20 N2 O5 COc1cc(cc(....
360 2XKE ic50 = 4.2 uM WI2 C17 H20 N4 O3 COc1cccc(c....
361 2XNN - 430 C21 H16 F3 N3 O2 S C[C@H](c1c....
362 2XK7 ic50 = 1.5 uM 30E C21 H28 N4 O5 CC[C@H]1C[....
363 1Z5M ic50 = 30 nM LI8 C23 H31 Br N8 O3 CC(C)(C(=O....
364 5HKM ic50 = 0.013 uM 61Y C16 H15 N7 CCc1cc(nc(....
365 3QD0 ic50 = 0.00000001 M 3Q4 C24 H26 N8 O C[C@@H]1CC....
366 3ORZ - BI4 C27 H26 N4 O2 C[N@]1CCC[....
367 5LVN Kd = 20 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
368 2XCH ic50 = 374 nM CKG C22 H25 N7 O c1c2c(nc(n....
369 4AW0 - MJF C18 H15 Cl O5 c1ccc(cc1)....
370 3OTU - BI4 C27 H26 N4 O2 C[N@]1CCC[....
371 3QCX ic50 = 0.00000001 M 3Q2 C16 H19 N7 O C[C@@H]1CO....
372 1UU3 ic50 = 0.75 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
373 5LVL Kd = 1.25 uM 537 C14 H8 N2 O c1ccc2c(c1....
374 3QC4 ic50 = 0.002 uM MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
375 3QCY ic50 = 0.00000001 M 3Q3 C22 H22 N8 O2 c1ccc(cc1)....
376 1UU8 ic50 = 9 uM BI1 C25 H24 N4 O2 CN(C)CCCn1....
377 4CT1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
378 4A07 - AZ7 C17 H13 Cl3 N2 O2 c1cc(ccc1[....
379 2X39 ic50 = 30 nM X39 C19 H21 Cl N6 O c1cc(ccc1C....
380 3E87 - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
381 4QNA ic50 = 0.023 uM X11 C9 H9 N5 O c1ccc(c(c1....
382 4QMO ic50 = 0.019 uM 34L C13 H8 N4 O S c1cc2c(c3c....
383 4QMW ic50 = 0.086 uM KS1 C17 H17 N7 c1c[nH]c2c....
384 3A7H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
385 4QML - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
386 4QO9 ic50 = 0.16 uM 627 C26 H30 N6 O3 CN1CCN(CC1....
387 4QMQ ic50 = 0.26 uM 34U C24 H27 N5 O2 COCCOc1ccc....
388 4QMY ic50 = 0.004 uM STU C28 H26 N4 O3 C[C@@]12[C....
389 3A7J - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
390 4W8D - 3JA C14 H16 N6 O Cn1cc(cn1)....
391 4QMN ic50 = 0.003 uM DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
392 4QMS ic50 = 7.4 uM 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
393 4QMV ic50 = 0.023 uM 34W C23 H25 F3 N6 O2 CC(=O)NCC(....
394 3A7I - ADE C5 H5 N5 c1[nH]c2c(....
395 6ISJ - 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
396 4EL9 - AFE C21 H20 O10 C[C@H]1[C@....
397 5D9L ic50 = 0.024 uM 583 C15 H12 N2 O2 c1cc(ccc1c....
398 2XK9 ic50 = 0.03 nM XK9 C18 H17 N7 O4 C/C(=NNC(=....
399 2YCS ic50 = 1.36 nM NXP C18 H18 N6 O C/C(=NNC(=....
400 2WTI ic50 = 0.092 uM WTI C18 H15 N3 O3 S c1cc(ccc1c....
401 2YIR ic50 = 0.17 nM YIR C20 H19 N7 O3 [H]/N=C(N)....
402 2XBJ ic50 = 0.86 uM XBJ C23 H27 F N4 O4 CC(C)([C@@....
403 2XM9 ic50 = 0.009 uM LWH C21 H20 N6 O c1ccc2c(c1....
404 2YIQ ic50 = 12.67 nM YIQ C20 H19 N7 O C/C(=NNC(=....
405 2CN5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
406 3HZT - J60 C22 H27 Cl N4 O2 CCN(CC)CCN....
407 4FG8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
408 5K00 ic50 = 7.1 nM 6PV C32 H34 N6 O4 COc1cccc(c....
409 5MAG - 7KC C25 H30 N8 O S Cc1nc2ccsc....
410 5IHC ic50 = 0.013 uM 6BB C20 H21 F N4 O c1ccc(c(c1....
411 2F57 - 23D C19 H24 Cl N7 CCn1cnc2c1....
412 5L2S - 6ZV C27 H32 F2 N8 CCN1CCN(CC....
413 4AUA ic50 = 7.2 uM 4AU C12 H9 N3 O c1ccc2c(c1....
414 6BUU - GLY ARG PRO ARG THR THR ZXW PHE ALA GLU n/a n/a
415 3QKM ic50 = 0.038 uM SM9 C31 H43 N5 O4 S CCOCCN(C[C....
416 3CQU ic50 = 151 nM CQU C15 H13 N7 Cc1[nH]c(n....
417 2WEI ic50 = 3.4 nM VGG C17 H21 N5 Cc1cccc(c1....
418 3C0G - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
419 3MFR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
420 4OTI ic50 = 43 nM MI1 C16 H20 N6 O C[C@@H]1CC....
421 6QF4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
422 6HMB - 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
423 3OFM - 4B0 C9 H7 Br4 N3 O C(Cn1c2c(c....
424 6HMC - FXB C21 H21 N O3 CC(C)n1c2c....
425 5YF9 - NIO C6 H5 N O2 c1cc(cnc1)....
426 5ONI - 9YE C23 H25 N O3 CC(C)n1c2c....
427 3WF7 ic50 = 206 nM FS9 C18 H17 F3 N6 O c1cc(cc(c1....
428 4L3J - 5FI C19 H21 F3 N6 CCc1cncnc1....
429 3WF6 ic50 = 33 nM FZ9 C18 H16 N6 c1ccc2c(c1....
430 4AU8 ic50 = 551 nM Z3R C11 H8 N2 O2 S3 c1ccc2c(c1....
431 6B16 Ki = 32 nM C7Y C19 H20 N8 C[C@@H](c1....
432 5DFP Ki = 22 nM 59U C28 H32 Cl N7 O CCN1c2c(cn....
433 3FXZ ic50 = 130 nM FLL C30 H18 Cl F N5 O4 Ru c1ccc(cc1)....
434 5IME Ki = 4.6 nM 6BZ C22 H22 Cl N7 O2 CC1=NC=CN(....
435 4ZY6 Ki = 5 nM 4T6 C18 H17 Cl N8 c1cc2c(c(c....
436 3Q53 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
437 4EQC ic50 = 0.008 uM XR1 C29 H28 Cl N7 O S CCN1c2c(cn....
438 4ZJJ Kd = 9.9 nM 4OR C24 H29 Cl F N5 O CCN1c2ccc(....
439 5KBR ic50 = 260 nM IPW C22 H20 Cl N5 O c1cc(ccc1C....
440 4ZLO ic50 = 54 uM 4PV C18 H18 F2 N4 CN1CCN(CC1....
441 4ZJI Kd = 340 nM 4OQ C20 H22 Cl F N4 CCN1c2ccc(....
442 5DEY Ki = 3.7 nM 59T C25 H25 Cl N6 O3 Cc1cccc(n1....
443 3Q4Z - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
444 4ZY5 Ki = 26 nM 4T5 C17 H25 N7 c1cnc(nc1N....
445 5JZJ - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
446 3SLS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
447 5AX9 ic50 = 8 nM 4KT C24 H24 N4 O3 COc1ccc(cc....
448 2J7T - 274 C28 H30 Cl N5 O4 S Cc1c([nH]c....
449 4JQE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
450 4MWH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
451 4LFI - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
452 3GGF - GVD C22 H19 N7 c1ccc2c(c1....
453 4U44 ic50 = 0.008 uM 3D9 C17 H13 N5 c1ccc(cc1)....
454 4RVT ic50 = 1.9 uM 3XM C17 H19 N O4 CCCCCC(=O)....
455 4OBO ic50 = 0.077 uM 2QV C14 H10 Cl N3 c1cc(cc(c1....
456 3DAK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
457 3EQC - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
458 3EQI - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
459 1QL6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
460 1PHK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
461 3M2W ic50 < 0.003 uM L8I C23 H21 F N4 O CN1CC2(C1)....
462 3BHY - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
463 2J90 - IZA C18 H16 F N3 O CC(C)(C)c1....
464 5VJA - DUK C14 H12 Cl N5 O2 S C[C@H](C(=....
465 5A6N ic50 = 2.1 uM U7E C7 H7 N5 O2 S c1cc(cc(c1....
466 6CMJ ic50 = 5 nM F6J C24 H22 N2 O2 CC(C)Cc1cc....
467 2VN9 - GVD C22 H19 N7 c1ccc2c(c1....
468 4EJN ic50 = 0.005 uM 0R4 C33 H26 F N7 O2 CC(=O)Nc1c....
469 4WNO ic50 = 160 nM 3RF C20 H19 N7 c1ccc2c(c1....
470 4WNP ic50 = 8 nM 3RJ C22 H20 N8 c1ccc2c(c1....
471 6QAS - 34W C23 H25 F3 N6 O2 CC(=O)NCC(....
472 6MNH - JVD C12 H16 N4 O C[C@H](C(C....
473 5CI7 ic50 = 120 nM 51W C18 H24 I N7 O c1cc(cc(c1....
474 2V7O - DRN C25 H23 N5 O2 S [H]/N=C(/N....
475 2UV2 - GVD C22 H19 N7 c1ccc2c(c1....
476 2JFL - DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
477 3AQV - TAK C24 H25 N5 O c1cc(ccc1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1Y6; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 1Y6 1 1
2 4FC 0.666667 0.833333
3 4MA 0.466667 0.625
4 MBO 0.466667 0.647059
5 Z82 0.466667 0.875
6 174 0.466667 0.875
7 BEZ 0.464286 0.666667
8 FBC 0.459459 0.833333
9 WL3 0.45 0.681818
10 BE7 0.4375 0.6
11 26C 0.421053 0.75
12 S1D 0.414634 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XMY; Ligand: CDK; Similar sites found with APoc: 46
This union binding pocket(no: 1) in the query (biounit: 2xmy.bio1) has 81 residues
No: Leader PDB Ligand Sequence Similarity
1 4OUC 5ID 4.69799
2 6JKM ADP 24.8322
3 3UIM ANP 32.8859
4 1U59 STU 33.101
5 4Y8D 49J 33.557
6 4U44 3D9 33.8926
7 4U44 3D9 33.8926
8 2X2M X2M 34.2282
9 6F3G CJN 34.2373
10 3LXN MI1 34.5638
11 5Y80 IRE 34.5638
12 4GJ3 0XP 34.5638
13 5AX9 4KT 34.8993
14 5WO4 B7V 34.8993
15 5WO4 B7V 34.8993
16 5AX9 4KT 34.8993
17 5WNL STU 34.8993
18 5WNL STU 34.8993
19 5AX9 4KT 34.8993
20 4E1Z 0MX 35.7388
21 1BYG STU 36.3309
22 2H8H H8H 37.9195
23 3SRV S19 38.9892
24 2Z7R STU 39.9329
25 4G31 0WH 39.9329
26 4WNP 3RJ 40.4181
27 4WNP 3RJ 40.4181
28 3HMO STU 42.953
29 3HMO STU 42.953
30 3VRY B43 42.953
31 4JR7 GNP 44.6309
32 2V7O DRN 44.6309
33 2VZ6 FEF 44.9664
34 2VZ6 FEF 44.9664
35 2VN9 GVD 45.302
36 2VN9 GVD 45.302
37 4DC2 ADE 45.302
38 3GGF GVD 46.9799
39 3GGF GVD 46.9799
40 3GGF GVD 46.9799
41 3GGF GVD 46.9799
42 6QF4 ADP 46.9799
43 2ZV2 609 47.9866
44 6N3O KA7 48.3221
45 3C0G 3AM 48.6577
46 3IGO ANP 49.3289
47 6QAV HVH 50
48 6QAV HVH 50
49 6QAV HVH 50
50 6QAV HVH 50
51 3HZT J60 50
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