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Receptor
PDB id Resolution Class Description Source Keywords
3PXF 1.8 Å EC: 2.7.11.22 CDK2 IN COMPLEX WITH TWO MOLECULES OF 8-ANILINO-1-NAPHTHALEN SULFONATE HOMO SAPIENS PROTEIN KINASE ALLOSTERIC LIGAND TRANSFERASE
Ref.: DISCOVERY OF A POTENTIAL ALLOSTERIC LIGAND BINDING CDK2. ACS CHEM.BIOL. V. 6 492 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2AN A:304;
A:305;
 Valid;
Valid;
 none;
none;
 Kd = 37 uM
299.344 C16 H13 N O3 S c1ccc...
EDO A:299;
A:300;
A:301;
A:302;
A:303;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
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 (153)
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 3IG7 ic50 = 9 nM EFP C18 H22 N4 O3 CC(=O)NC1C....
21 2VTS ic50 = 0.03 uM LZC C16 H23 N7 CC(C)Nc1cc....
22 1P2A ic50 = 12 nM 5BN C17 H15 F N4 O c1cc([nH]c....
23 2BHE ic50 = 1 uM BRY C16 H9 Br N2 O2 c1ccc2c(c1....
24 3UNK ic50 = 15 uM 0BY C17 H13 Cl N4 O2 c1ccc(c(c1....
25 2VTQ ic50 = 0.14 uM LZA C16 H17 F2 N5 O2 c1cc(c(c(c....
26 2C68 ic50 = 1.8 uM CT6 C18 H15 Br N5 c1cc(cc(c1....
27 3TIZ - 3TI C17 H13 N O2 c1ccc2c(c1....
28 3PXY ic50 = 5.9 uM JWS C10 H11 N5 O2 COc1ccc(c(....
29 2R3M ic50 = 10 nM SCX C19 H17 F2 N7 CCc1cnn2c1....
30 5JQ5 Kd = 2341 nM I74 C22 H30 N6 O CC(C)c1cnn....
31 2C6O - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
32 1V1K Ki = 35 uM 3FP C22 H23 F4 N5 O2 CN(C)C[C@H....
33 2VTJ ic50 = 1.9 uM LZ4 C10 H9 Cl N4 O2 S c1cc(ccc1N....
34 3EZV - EZV C25 H25 N7 CN1CCN(CC1....
35 3PXZ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
36 1W0X - OLO C15 H18 N6 O Cn1cnc2c1n....
37 2XMY Ki = 0.11 nM CDK C18 H21 N5 O4 S2 CC1=C(SC(=....
38 2UZO ic50 = 18 uM C62 C14 H10 N2 O5 S2 c1cc(ccc1c....
39 1KE7 ic50 = 8.9 nM LS3 C20 H15 N3 O4 S c1cc2c(cc1....
40 1DM2 - HMD C11 H10 Br N5 O2 C1CNC(=O)C....
41 1DI8 ic50 = 1 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
42 5JQ8 - I73 C22 H30 N6 O CC(C)c1cnn....
43 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
44 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
45 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
46 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
47 1PXP Ki ~ 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
48 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
49 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
50 5K4J - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
51 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
52 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
53 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
54 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
55 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
56 5IEX - 6AF C17 H21 Br N4 O3 S C[C@H]([C@....
57 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
58 3LFN Ki = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
59 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
60 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
61 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
62 6GUH Kd = 26 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
63 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
64 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
65 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
66 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
67 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
68 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
69 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
70 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
71 5FP5 - 1Y6 C7 H5 F O2 c1cc(ccc1C....
72 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
73 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
74 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
75 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
76 1PXO Ki = 2 nM CK7 C14 H12 N6 O2 S Cc1c(sc(n1....
77 1H00 ic50 = 38 uM FAP C21 H23 F2 N5 O2 CN(C)C[C@@....
78 2R3R - 6SC C18 H14 Br N5 c1ccc(cc1)....
79 1B39 Kd = 0.12 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
80 3PXF Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
81 3TI1 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
82 2R3G ic50 = 800 nM SC9 C18 H14 F N5 c1ccc(c(c1....
83 2C69 ic50 = 26 uM CT8 C17 H14 Br N6 c1cc(cc(c1....
84 2VTM ic50 ~ 1 mM LZM C7 H4 N4 c1cnc2c(cn....
85 4ERW - STU C28 H26 N4 O3 C[C@@]12[C....
86 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
87 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
88 5IEV - R0N C18 H23 F3 N4 O3 S C[C@H]([C@....
89 4D1X - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
90 5MHQ - 8QT C19 H27 N7 O CC[C@@H]([....
91 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
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 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
98 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
99 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
100 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
101 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
102 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
103 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
104 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
105 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
106 5A14 - LQ5 C24 H26 F3 N7 O2 CN1CCN(CC1....
107 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
108 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
109 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
110 5D1J ic50 = 48 nM 56H C17 H24 N4 O2 S2 CC(C)(C)c1....
111 5IEY - 6AE C14 H19 N5 O3 S C[C@H]([C@....
112 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
113 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
114 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
115 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
116 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
117 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
118 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
119 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
120 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
121 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
122 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
123 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
124 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
125 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
126 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
127 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
128 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
129 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
130 1H08 - BYP BWP n/a n/a
131 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
132 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
133 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
134 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
135 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
136 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
137 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
138 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
139 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
140 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
141 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
142 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
143 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
144 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
145 6GUK Kd = 725 nM FC8 C19 H24 Cl N7 CCn1cnc2c1....
146 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
147 4D1Z - WG8 C13 H10 N2 O3 S c1cc2ccc(n....
148 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
149 2C5Y ic50 = 0.25 uM MTW C19 H15 N7 O2 c1cc(cc(c1....
150 2R3K ic50 = 100 nM SCQ C18 H14 Br N5 c1ccc(cc1)....
151 2V0D - C53 C9 H7 N3 O S [H]/N=C1/N....
152 2W1H ic50 = 0.052 uM L0F C17 H13 N5 O c1ccc(cc1)....
153 1Y91 ic50 = 0.059 uM CT9 C23 H33 N7 O2 S CC(C)c1cnn....
70% Homology Family (156)
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 3IG7 ic50 = 9 nM EFP C18 H22 N4 O3 CC(=O)NC1C....
21 2VTS ic50 = 0.03 uM LZC C16 H23 N7 CC(C)Nc1cc....
22 1P2A ic50 = 12 nM 5BN C17 H15 F N4 O c1cc([nH]c....
23 2BHE ic50 = 1 uM BRY C16 H9 Br N2 O2 c1ccc2c(c1....
24 3UNK ic50 = 15 uM 0BY C17 H13 Cl N4 O2 c1ccc(c(c1....
25 2VTQ ic50 = 0.14 uM LZA C16 H17 F2 N5 O2 c1cc(c(c(c....
26 2C68 ic50 = 1.8 uM CT6 C18 H15 Br N5 c1cc(cc(c1....
27 3TIZ - 3TI C17 H13 N O2 c1ccc2c(c1....
28 3PXY ic50 = 5.9 uM JWS C10 H11 N5 O2 COc1ccc(c(....
29 2R3M ic50 = 10 nM SCX C19 H17 F2 N7 CCc1cnn2c1....
30 5JQ5 Kd = 2341 nM I74 C22 H30 N6 O CC(C)c1cnn....
31 2C6O - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
32 1V1K Ki = 35 uM 3FP C22 H23 F4 N5 O2 CN(C)C[C@H....
33 2VTJ ic50 = 1.9 uM LZ4 C10 H9 Cl N4 O2 S c1cc(ccc1N....
34 3EZV - EZV C25 H25 N7 CN1CCN(CC1....
35 3PXZ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
36 1W0X - OLO C15 H18 N6 O Cn1cnc2c1n....
37 2XMY Ki = 0.11 nM CDK C18 H21 N5 O4 S2 CC1=C(SC(=....
38 2UZO ic50 = 18 uM C62 C14 H10 N2 O5 S2 c1cc(ccc1c....
39 1KE7 ic50 = 8.9 nM LS3 C20 H15 N3 O4 S c1cc2c(cc1....
40 1DM2 - HMD C11 H10 Br N5 O2 C1CNC(=O)C....
41 1DI8 ic50 = 1 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
42 5JQ8 - I73 C22 H30 N6 O CC(C)c1cnn....
43 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
44 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
45 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
46 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
47 1PXP Ki ~ 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
48 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
49 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
50 5K4J - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
51 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
52 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
53 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
54 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
55 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
56 5IEX - 6AF C17 H21 Br N4 O3 S C[C@H]([C@....
57 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
58 3LFN Ki = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
59 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
60 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
61 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
62 6GUH Kd = 26 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
63 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
64 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
65 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
66 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
67 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
68 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
69 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
70 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
71 5FP5 - 1Y6 C7 H5 F O2 c1cc(ccc1C....
72 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
73 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
74 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
75 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
76 1PXO Ki = 2 nM CK7 C14 H12 N6 O2 S Cc1c(sc(n1....
77 1H00 ic50 = 38 uM FAP C21 H23 F2 N5 O2 CN(C)C[C@@....
78 2R3R - 6SC C18 H14 Br N5 c1ccc(cc1)....
79 1B39 Kd = 0.12 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
80 3PXF Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
81 3TI1 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
82 2R3G ic50 = 800 nM SC9 C18 H14 F N5 c1ccc(c(c1....
83 2C69 ic50 = 26 uM CT8 C17 H14 Br N6 c1cc(cc(c1....
84 2VTM ic50 ~ 1 mM LZM C7 H4 N4 c1cnc2c(cn....
85 4ERW - STU C28 H26 N4 O3 C[C@@]12[C....
86 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
87 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
88 5IEV - R0N C18 H23 F3 N4 O3 S C[C@H]([C@....
89 4D1X - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
90 5MHQ - 8QT C19 H27 N7 O CC[C@@H]([....
91 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
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 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
98 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
99 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
100 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
101 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
102 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
103 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
104 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
105 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
106 5A14 - LQ5 C24 H26 F3 N7 O2 CN1CCN(CC1....
107 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
108 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
109 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
110 5D1J ic50 = 48 nM 56H C17 H24 N4 O2 S2 CC(C)(C)c1....
111 5IEY - 6AE C14 H19 N5 O3 S C[C@H]([C@....
112 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
113 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
114 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
115 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
116 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
117 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
118 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
119 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
120 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
121 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
122 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
123 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
124 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
125 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
126 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
127 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
128 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
129 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
130 1H08 - BYP BWP n/a n/a
131 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
132 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
133 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
134 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
135 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
136 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
137 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
138 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
139 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
140 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
141 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
142 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
143 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
144 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
145 6GUK Kd = 725 nM FC8 C19 H24 Cl N7 CCn1cnc2c1....
146 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
147 4D1Z - WG8 C13 H10 N2 O3 S c1cc2ccc(n....
148 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
149 2C5Y ic50 = 0.25 uM MTW C19 H15 N7 O2 c1cc(cc(c1....
150 2R3K ic50 = 100 nM SCQ C18 H14 Br N5 c1ccc(cc1)....
151 2V0D - C53 C9 H7 N3 O S [H]/N=C1/N....
152 2W1H ic50 = 0.052 uM L0F C17 H13 N5 O c1ccc(cc1)....
153 1Y91 ic50 = 0.059 uM CT9 C23 H33 N7 O2 S CC(C)c1cnn....
154 4AU8 ic50 = 551 nM Z3R C11 H8 N2 O2 S3 c1ccc2c(c1....
155 1V0P ic50 = 0.13 uM PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
156 1V0O ic50 = 5.5 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
50% Homology Family (420)
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 2XF0 ic50 = 30 uM 4UB C15 H11 N5 c1ccc(cc1)....
5 2YM6 ic50 = 0.88 uM YM6 C14 H16 N6 O c1cncc2c1c....
6 6FCK ic50 = 0.031 uM D4Z C20 H22 N4 O c1ccc(cc1)....
7 4QYG ic50 = 0.0041 uM 3DW C22 H21 N5 O2 CN1CCN(CC1....
8 3TKH ic50 = 47 nM 07S C23 H27 N7 O2 S c1cc(cnc1)....
9 2XEZ ic50 = 1.5 uM XEZ C12 H9 N7 c1c[nH]nc1....
10 2HXL ic50 = 12 nM 422 C23 H24 N6 c1cc2c(cc1....
11 5OQ7 ic50 = 0.8743 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
12 5F4N ic50 = 2.2 nM 5UY C17 H19 N7 O3 COC(=O)c1c....
13 2E9N ic50 = 6.2 nM 76A C29 H27 N3 O3 c1cc(ccc1c....
14 2YM3 ic50 = 1.2 uM YM3 C14 H19 N5 O3 CCOC(=O)c1....
15 2YDI - YDI C16 H20 N4 O3 S CN(C)CCOc1....
16 5OP5 ic50 = 0.4964 uM 3FE C17 H15 N5 O c1cc(cc(c1....
17 3NLB ic50 = 35 nM 5BE C21 H28 N6 O Cc1c(c([nH....
18 3JVR Ki = 1.89 uM AGX C16 H13 Cl2 N3 O2 C[C@@H](c1....
19 2WMX ic50 = 0.86 uM ZY6 C17 H19 N5 O c1ccc(cc1)....
20 2C3J Ki = 0.659 uM DBQ C11 H11 N5 O2 c1c[nH]c2c....
21 2YM7 ic50 = 0.13 uM YM7 C15 H18 N8 c1c(ncnc1N....
22 2X8I ic50 = 0.19 uM X8I C17 H13 N3 O2 CC1=CC2=NN....
23 2YDJ ic50 = 0.005 uM YDJ C17 H19 F N4 O2 S c1cc(cc(c1....
24 4QYE ic50 = 1.2 uM 3DL C17 H12 N2 O3 c1cc(cc(c1....
25 5OP7 - A1K C19 H21 Cl N6 O3 CNc1c2c(c[....
26 5OOP - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
27 5OPR ic50 = 5.8506 uM A3E C21 H26 N6 O CC(C)n1cc(....
28 2BRG ic50 = 6.1 uM DFY C21 H19 N3 O2 CN(CCO)c1c....
29 5OQ5 ic50 = 0.052 uM 4K4 C31 H38 N8 O3 CN1CCN(CC1....
30 2CGU ic50 = 13.4 uM 3A3 C17 H13 N O7 c1cc-2c(cc....
31 2WMR ic50 = 52 uM ZYR C10 H10 N2 O S C1CCc2c(c3....
32 3PA5 ic50 = 2 nM C73 C17 H19 Cl N4 O2 S c1cc(ccc1c....
33 2WMV ic50 = 9.2 uM ZYV C10 H14 N6 O c1[nH]c2c(....
34 5OQ8 ic50 = 4.0577 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
35 2CGX ic50 = 15.6 uM 3D3 C7 H8 N6 O S c1nc(c2c(n....
36 4QYF - 3DV C17 H13 N3 O3 c1cc(cc(c1....
37 5OPS ic50 = 1.9827 uM A3Q C14 H9 N3 O c1cc(cc(c1....
38 3JVS Ki = 0.146 uM AGY C22 H22 N4 O4 CC(C)(C)c1....
39 2WMW ic50 = 0.39 uM ZYW C11 H14 Br N5 O c1c2c(c(cn....
40 2BR1 Ki = 7.2 uM PFP C22 H21 N3 O4 COc1ccc(cc....
41 2C3L Ki = 0.026 uM IDZ C14 H10 N4 c1ccc2c(c1....
42 5OP2 ic50 = 0.5543 uM A0Q C24 H26 N4 O2 CN1CCN(CC1....
43 2X8E ic50 = 0.014 uM X8E C16 H12 N4 O CC1=CC2=NN....
44 2X8D ic50 = 0.8 uM X8D C11 H9 N3 O CC1=CC2=NN....
45 2YEX ic50 = 0.0001 uM YEX C15 H12 N4 O CC1=CC2=NN....
46 2BRM Ki = 1.3 uM DFZ C20 H18 N4 O c1ccc(cc1)....
47 1NVQ Ki = 5.6 nM UCN C28 H26 N4 O4 C[C@@]12[C....
48 5OOR - STU C28 H26 N4 O3 C[C@@]12[C....
49 3PA4 ic50 = 3 nM C72 C19 H19 Cl N4 O S c1cc(ccc1c....
50 4RVK ic50 = 13.5 nM 3XK C19 H13 N5 O CC(=O)Nc1c....
51 2HOG ic50 = 0.3 nM 710 C24 H25 N7 O c1cc2c(cc1....
52 6FC8 ic50 = 0.012 uM D4Q C19 H19 F N4 O S c1cc(cc(c1....
53 3LFN Ki = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
54 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
55 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
56 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
57 6GUH Kd = 26 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
58 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
59 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
60 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
61 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
62 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
63 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
64 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
65 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
66 5FP5 - 1Y6 C7 H5 F O2 c1cc(ccc1C....
67 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
68 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
69 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
70 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
71 1PXO Ki = 2 nM CK7 C14 H12 N6 O2 S Cc1c(sc(n1....
72 1H00 ic50 = 38 uM FAP C21 H23 F2 N5 O2 CN(C)C[C@@....
73 2R3R - 6SC C18 H14 Br N5 c1ccc(cc1)....
74 1B39 Kd = 0.12 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
75 3PXF Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
76 3TI1 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
77 2R3G ic50 = 800 nM SC9 C18 H14 F N5 c1ccc(c(c1....
78 2C69 ic50 = 26 uM CT8 C17 H14 Br N6 c1cc(cc(c1....
79 2VTM ic50 ~ 1 mM LZM C7 H4 N4 c1cnc2c(cn....
80 4ERW - STU C28 H26 N4 O3 C[C@@]12[C....
81 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
82 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
83 5IEV - R0N C18 H23 F3 N4 O3 S C[C@H]([C@....
84 4D1X - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
85 5MHQ - 8QT C19 H27 N7 O CC[C@@H]([....
86 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
87 1URW ic50 < 0.003 uM I1P C21 H24 N8 O2 S CN(C)CCCNS....
88 5FP6 - MFZ C11 H7 Cl2 N O c1cc(c2c(c....
89 1CKP - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
90 1KE6 ic50 = 5.7 nM LS2 C17 H15 N5 O3 S2 CNS(=O)(=O....
91 2C6K ic50 = 0.73 uM DT2 C17 H21 N7 O2 S c1cc(ccc1N....
92 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
93 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
94 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
95 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
96 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
97 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
98 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
99 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
100 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
101 5A14 - LQ5 C24 H26 F3 N7 O2 CN1CCN(CC1....
102 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
103 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
104 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
105 5D1J ic50 = 48 nM 56H C17 H24 N4 O2 S2 CC(C)(C)c1....
106 5IEY - 6AE C14 H19 N5 O3 S C[C@H]([C@....
107 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
108 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
109 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
110 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
111 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
112 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
113 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
114 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
115 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
116 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
117 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
118 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
119 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
120 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
121 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
122 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
123 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
124 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
125 1H08 - BYP BWP n/a n/a
126 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
127 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
128 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
129 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
130 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
131 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
132 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
133 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
134 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
135 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
136 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
137 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
138 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
139 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
140 6GUK Kd = 725 nM FC8 C19 H24 Cl N7 CCn1cnc2c1....
141 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
142 4D1Z - WG8 C13 H10 N2 O3 S c1cc2ccc(n....
143 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
144 2C5Y ic50 = 0.25 uM MTW C19 H15 N7 O2 c1cc(cc(c1....
145 2R3K ic50 = 100 nM SCQ C18 H14 Br N5 c1ccc(cc1)....
146 2V0D - C53 C9 H7 N3 O S [H]/N=C1/N....
147 2W1H ic50 = 0.052 uM L0F C17 H13 N5 O c1ccc(cc1)....
148 1Y91 ic50 = 0.059 uM CT9 C23 H33 N7 O2 S CC(C)c1cnn....
149 4FII - ARG PRO LYS PRO LEU VAL ASP PRO n/a n/a
150 4NJD ic50 = 0.79 uM NJD C21 H20 N8 O COc1nc(nc(....
151 4JDK - ARG ARG ARG ARG SER TRP TYR n/a n/a
152 5XVG Ki = 0.009 uM 8FX C20 H22 Cl N7 O C[C@@H]1CN....
153 2ZV2 - 609 C19 H10 N2 O3 c1ccc2c(c1....
154 4ONA ic50 = 0.002 uM UW1 C19 H23 N5 O2 CCOc1ccc2c....
155 4JBV ic50 = 0.003 uM V68 C26 H32 N6 O CC(C)COc1c....
156 3NYV - DTQ C16 H15 N3 O3 COc1cc2c(c....
157 3T3U Ki = 0.0025 uM BK6 C22 H24 N6 O COc1ccc2cc....
158 3KU2 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
159 4M84 ic50 = 0.049 uM 21E C17 H19 N5 O CC(C)(C)n1....
160 3HX4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
161 3UPX Ki = 0.0075 uM B6A C20 H22 N4 O c1ccc(cc1)....
162 3SXF Ki = 0.0025 uM BK5 C20 H21 N5 O CCOc1ccc2c....
163 3T3V Ki = 0.003 uM BK4 C19 H19 N5 O CC(C)n1c2c....
164 3I7B ic50 = 0.066 uM BK1 C19 H19 N5 CC(C)n1c2c....
165 3V5P Ki = 0.011 uM C88 C19 H24 N6 O Cc1cc(ccc1....
166 3V51 - I76 C25 H22 Cl N5 O CC(C)n1c2c....
167 3UPZ - B5A C11 H16 N6 c1c2c(ncnc....
168 3I7C ic50 = 0.018 uM BK2 C19 H19 N5 CC(C)(C)n1....
169 3V5T - UW9 C24 H30 N6 O CCOc1ccc2c....
170 3N51 - BK3 C22 H24 N6 c1ccc2c(c1....
171 5OTO - AQW C24 H23 Cl2 N3 CCc1ccccc1....
172 3AT4 Kd = 2.26 nM CCK C20 H20 N6 O2 CC(C)Nc1cc....
173 3OWJ Ki = 0.86 uM 1EL C17 H14 N2 O2 Cc1c2c(c(c....
174 6EII - B5W C22 H23 Cl N c1ccc(cc1)....
175 5CU0 - 54R C18 H21 Cl N2 O CC(=O)NCCC....
176 5H8E ic50 < 0.003 uM 5Y3 C21 H25 N9 O CC(=O)Nc1c....
177 5OWH - B0K C10 H9 Br4 N3 c1nc2c(n1C....
178 3WAR - NIO C6 H5 N O2 c1cc(cnc1)....
179 5MOE Kd = 500 uM OQC C11 H10 Cl N O c1cc(c(cc1....
180 5OUE - AVZ C18 H19 Cl N3 c1ccc(cc1)....
181 5MOD Kd = 300 uM 86L C10 H14 Cl N O CC(C)Oc1cc....
182 5OWL - B0K C10 H9 Br4 N3 c1nc2c(n1C....
183 5CU3 Kd = 0.32 uM 54S C26 H26 Cl N3 O4 c1ccc(cc1)....
184 5OTR - AU8 C13 H12 Cl2 N c1ccc(cc1)....
185 4KWP Ki = 0.04 uM EXX C12 H10 Br4 N2 O3 c1nc2c(n1[....
186 5OSL - A9K C13 H12 Cl N O c1ccc(c(c1....
187 5N9N Ki = 0.4 nM KC5 C20 H15 Cl2 N O4 COc1ccc(cc....
188 5CSP Kd = 58 uM 54G C8 H8 O3 Cc1ccc(c(c....
189 5CTP - 54R C18 H21 Cl N2 O CC(=O)NCCC....
190 5MOW - BR9 C5 H6 Br N3 c1c(cnc(c1....
191 4UB7 Ki = 2.5 nM 3G5 C16 H8 Br2 O5 c1cc(ccc1C....
192 5MMF - JMB C16 H19 Cl N CCC[NH2+]C....
193 5OTH - AQ8 C25 H26 Cl N3 O CCc1ccccc1....
194 1PJK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
195 3NSZ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
196 5OTI - AOK C25 H26 Cl N3 CCc1ccccc1....
197 3AXW - TID C9 H7 N3 O2 S c1cc(ccc1c....
198 5MO6 - KXZ C19 H21 Cl N2 O3 c1ccc(cc1)....
199 2PVR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
200 3C13 - EMO C15 H10 O5 Cc1cc2c(c(....
201 5CS6 Kd = 630 uM K82 C10 H14 Cl N O CCCOc1ccc(....
202 3PE2 Ki = 0.175 nM E1B C20 H12 N4 O2 C#Cc1cccc(....
203 5CT0 - 54P C16 H18 Cl N O c1ccc(cc1)....
204 5CU6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
205 5M4C - 7EY C16 H14 N2 O2 S2 Cc1ccc(cc1....
206 5MO7 - YRA C16 H17 Cl N2 O c1ccc(cc1)....
207 5N9L Ki = 15 nM 8QH C20 H15 Cl2 N O3 Cc1ccc(cc1....
208 5OT5 - AWK C25 H26 Cl N3 CCc1ccccc1....
209 3OWK ic50 = 1.5 uM 18E C16 H11 Cl N2 O Cc1cnc(c2c....
210 5MMR - H83 C17 H21 Cl N2 c1ccc(cc1)....
211 5MPJ - J2P C15 H17 Cl N CC[NH2+]Cc....
212 5OQU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
213 6GIH - EZN C15 H13 Cl N2 c1cc(c2cc[....
214 5CSV - GAB C7 H7 N O2 c1cc(cc(c1....
215 5MOT - HBD C7 H7 N O2 c1cc(ccc1C....
216 3R0T ic50 = 0.91 nM FU9 C22 H16 F3 N5 O2 c1cc(cc(c1....
217 3PE1 Ki = 0.38 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
218 3JUH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
219 5CLP - 42J C8 H9 Cl2 N c1cc(c(cc1....
220 5ORH Kd = 41 uM A4N C14 H14 Cl N Cc1ccccc1c....
221 3H30 Ki = 29.2 uM RFZ C12 H12 Cl2 N2 O4 c1c2c(cc(c....
222 2ZJW ic50 = 0.04 uM REF C14 H6 O8 c1c2c-3c(c....
223 5OSZ - AHK C24 H25 Cl N3 CCc1ccccc1....
224 4GRB ic50 = 17 nM 0XG C19 H18 N4 O4 S CN(C)C(=O)....
225 5OT6 - AJK C19 H20 Cl N2 c1ccc(cc1)....
226 6EHK - AUW C24 H23 Cl2 N3 CCc1ccccc1....
227 3MB7 ic50 = 200 nM 14I C16 H8 O6 c1cc2c(cc(....
228 5OS8 - J27 C14 H14 Cl F N Cc1cc(ccc1....
229 5OTY - AUW C24 H23 Cl2 N3 CCc1ccccc1....
230 5OTD - AOW C24 H24 Cl N4 O2 CCc1ccccc1....
231 6GMD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
232 5CVF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
233 5CX9 - 551 C20 H23 Cl N2 O3 COC(=O)CC(....
234 5OUL - AWE C13 H11 Cl F N c1cc(cc(c1....
235 3SHE - I85 C24 H22 F3 N5 O2 c1cc(cc(c1....
236 5IZJ - 6J9 C10 H13 N5 c1c[nH]c2c....
237 3AG9 Ki = 9 nM A02 C40 H70 N18 O9 [H]/N=C(N)....
238 5IZF Kd = 1.7 nM 6J9 AZ1 DAR ACA DAR NH2 n/a n/a
239 2VZ6 - FEF C20 H19 N3 O4 c1ccc2c(c1....
240 2Z7R ic50 = 3 nM STU C28 H26 N4 O3 C[C@@]12[C....
241 4J8M ic50 = 48 nM CJ5 C26 H25 F3 N8 O c1cc(cc(c1....
242 5ORO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
243 5OS4 Kd = 1665 uM A8H C14 H15 N O2 c1ccc(cc1)....
244 6HJJ ic50 = 1.7 uM G7T C26 H24 F4 N6 O2 Cc1cc(ccc1....
245 5ORS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
246 5ORL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
247 5DR9 - 5E2 C16 H9 Br Cl N O2 c1cc(cc(c1....
248 4DEA ic50 = 256 nM NHI C18 H14 N4 O4 c1cc(ccc1C....
249 5DN3 Kd = 3.77 uM 5DN C16 H9 Br F N O2 c1cc(cc(c1....
250 5ORP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
251 4DEE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
252 5OSE Kd = 681 uM A98 C6 H9 N3 O2 S2 CCSc1nnc(s....
253 5DNR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
254 3UOD Kd = 49 nM 0C3 C18 H13 F3 N4 O2 c1ccc(c(c1....
255 3EFW - AK8 C25 H21 F3 N6 O2 Cc1cc(ccc1....
256 5DT0 - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
257 3UO4 Kd = 299 nM 0C0 C23 H18 N4 O2 c1ccc(cc1)....
258 3UP2 Kd = 40 nM 0C8 C18 H13 F3 N4 O3 c1ccc(c(c1....
259 5ORX ic50 = 308 uM A6H C11 H8 Cl2 N2 O c1cc(c(c(c....
260 5ORN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
261 5OS5 ic50 = 108 uM A8K C12 H10 O2 S c1cc(ccc1O....
262 5DR2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
263 3DJ5 - AK5 C21 H20 Br N5 O3 S COc1ccc(cc....
264 3UOL ic50 = 3.1 nM 0C7 C17 H13 Cl N8 c1ccc(c(c1....
265 3D14 ic50 = 22 nM AK1 C19 H15 F3 N6 O S2 c1cc(cc(c1....
266 5OSD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
267 5OS2 Kd = 1821 uM A7K C13 H21 N2 O c1ccc(c(c1....
268 4BN1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
269 2NP8 ic50 = 42 nM CC3 C21 H18 F3 N5 O c1cc(cc(c1....
270 5ORR ic50 = 899 uM A5Q C9 H6 F3 N3 S c1cc(ccc1c....
271 4JBQ - VX6 C23 H28 N8 O S Cc1cc([nH]....
272 5OS3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
273 5DRD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
274 5DPV - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
275 5ORZ ic50 = 245 uM A6W C10 H9 N O2 S2 COC(=O)c1c....
276 4UYN ic50 = 2 nM Y3M C25 H22 N4 O4 S CCOC(=O)c1....
277 5DT3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
278 2WTV Ki = 1.8 nM ZZL C25 H15 Cl F2 N4 O2 c1cc(c(c(c....
279 6HJK ic50 = 25 nM G7W C25 H20 F4 N6 O2 CC(C)n1c2c....
280 3O50 - LJE C24 H17 F3 N4 O2 Cc1cc(ccc1....
281 2J4Z ic50 = 65 nM 626 C23 H24 N6 O2 S CN1CCN(CC1....
282 3LAU ic50 = 0.044 uM OFI C17 H17 N3 O2 CCCC(=O)Nc....
283 3DAJ ic50 = 2.9 uM FXG C22 H29 N7 O2 CCCCNC(=O)....
284 4JBO ic50 = 24 nM WPH C31 H32 N6 O3 CN(C)CCOc1....
285 5ORW Kd = 796 uM A6E C13 H16 F N O2 S c1cc(ccc1O....
286 2C6D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
287 5OS0 Kd = 2792 uM A6Z C12 H15 Cl N3 c1cc(cc(c1....
288 3K5U ic50 = 309 nM PFQ C20 H17 N3 O2 c1ccc(cc1)....
289 4KS7 - X4Z C25 H28 N8 O S Cc1nc2ccsc....
290 4DGN ic50 = 0.35 uM LU2 C15 H10 O6 c1cc(c(cc1....
291 1M2Q - MNX C13 H7 N O6 c1cc(c2c(c....
292 2OXY - K17 C7 H2 Br4 N2 c1[nH]c2c(....
293 1M2R - MNY C14 H10 N2 O4 c1cc(c2c(c....
294 3KXN - K8X C7 H2 I4 N2 c1[nH]c2c(....
295 1ZOE Ki = 0.04 uM K25 C9 H7 Br4 N3 CN(C)c1[nH....
296 2PVL Ki = 0.024 uM P55 C18 H20 N8 CCN1CCN(CC....
297 1LP4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
298 2PVN Ki = 0.00035 uM P63 C20 H16 N8 O CC(=O)Nc1c....
299 3KXG - K6X C7 H Br5 N2 c12c(c(c(c....
300 3BE9 Ki = 24 nM P04 C19 H21 N7 O c1cc2cc(c1....
301 2OXX - K22 C7 H2 Br4 N2 S c12c(c(c(c....
302 3KXM - K74 C11 H9 Br4 N3 O S CNC(=O)CSc....
303 1LR4 - BEN C7 H8 N2 [H]/N=C(c1....
304 1OM1 Ki = 0.17 uM IQA C17 H12 N2 O3 c1ccc2c(c1....
305 1ZOH Ki = 0.1 uM K44 C10 H7 Br4 N3 C[N@@]1CCn....
306 2PVK Ki = 0.008 uM P45 C19 H14 Cl N7 c1ccc(cc1)....
307 1DAY - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
308 3EH9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
309 1IG1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
310 5AUW ic50 = 8.9 uM QUE C15 H10 O7 c1cc(c(cc1....
311 5AV2 - KMP C15 H10 O6 c1cc(ccc1C....
312 5AUU ic50 = 21 uM LU2 C15 H10 O6 c1cc(c(cc1....
313 3EHA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
314 5AV3 - KMP C15 H10 O6 c1cc(ccc1C....
315 5AUT Kd = 6.7 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
316 5AV0 ic50 = 280 uM 47X C15 H10 O5 c1cc(c(cc1....
317 1JKK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
318 3F5U - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
319 5AV4 - GEN C15 H10 O5 c1cc(ccc1C....
320 5AUX ic50 = 10 uM KMP C15 H10 O6 c1cc(ccc1C....
321 5AUV ic50 = 31 uM AGI C15 H10 O5 c1cc(ccc1C....
322 2XK6 - EQH C18 H21 N3 O2 S c1csc(c1C2....
323 2W5A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
324 5M55 ic50 = 0.24 uM 7GG C17 H20 N6 CCN(CC)/C=....
325 2XNM ic50 = 0.16 uM WGZ C27 H27 F3 N4 O3 S C[C@H](c1c....
326 2XKF ic50 = 0.87 uM BX1 C19 H24 N4 O5 COc1cc(cc(....
327 2JAV ic50 ~ 8 uM 5Z5 C17 H16 Cl N3 O2 Cc1c([nH]c....
328 5M53 ic50 = 0.62 uM 7GJ C21 H26 N6 O2 CN(C)C(=O)....
329 2XK8 ic50 = 2.4 uM 5R1 C21 H21 N3 O6 COc1cc(ccc....
330 2WQO - VGK C21 H20 N2 O5 COc1cc(cc(....
331 2XKE ic50 = 4.2 uM WI2 C17 H20 N4 O3 COc1cccc(c....
332 2XNN - 430 C21 H16 F3 N3 O2 S C[C@H](c1c....
333 2XK7 ic50 = 1.5 uM 30E C21 H28 N4 O5 CC[C@H]1C[....
334 1Z5M ic50 = 30 nM LI8 C23 H31 Br N8 O3 CC(C)(C(=O....
335 5HKM ic50 = 0.013 uM 61Y C16 H15 N7 CCc1cc(nc(....
336 3QD0 ic50 = 0.00000001 M 3Q4 C24 H26 N8 O C[C@@H]1CC....
337 3ORZ - BI4 C27 H26 N4 O2 C[N@]1CCC[....
338 5LVN Kd = 20 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
339 2XCH ic50 = 374 nM CKG C22 H25 N7 O c1c2c(nc(n....
340 4AW0 - MJF C18 H15 Cl O5 c1ccc(cc1)....
341 3OTU - BI4 C27 H26 N4 O2 C[N@]1CCC[....
342 3QCX ic50 = 0.00000001 M 3Q2 C16 H19 N7 O C[C@@H]1CO....
343 1UU3 ic50 = 0.75 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
344 5LVL Kd = 1.25 uM 537 C14 H8 N2 O c1ccc2c(c1....
345 3QC4 ic50 = 0.002 uM MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
346 3QCY ic50 = 0.00000001 M 3Q3 C22 H22 N8 O2 c1ccc(cc1)....
347 1UU8 ic50 = 9 uM BI1 C25 H24 N4 O2 CN(C)CCCn1....
348 4CT1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
349 4A07 - AZ7 C17 H13 Cl3 N2 O2 c1cc(ccc1[....
350 2X39 ic50 = 30 nM X39 C19 H21 Cl N6 O c1cc(ccc1C....
351 3E87 - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
352 4QNA ic50 = 0.023 uM X11 C9 H9 N5 O c1ccc(c(c1....
353 4QMO ic50 = 0.019 uM 34L C13 H8 N4 O S c1cc2c(c3c....
354 4QMW ic50 = 0.086 uM KS1 C17 H17 N7 c1c[nH]c2c....
355 3A7H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
356 4QML - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
357 4QO9 ic50 = 0.16 uM 627 C26 H30 N6 O3 CN1CCN(CC1....
358 4QMQ ic50 = 0.26 uM 34U C24 H27 N5 O2 COCCOc1ccc....
359 4EL9 - AFE C21 H20 O10 C[C@H]1[C@....
360 5D9L ic50 = 0.024 uM 583 C15 H12 N2 O2 c1cc(ccc1c....
361 2XK9 ic50 = 0.03 nM XK9 C18 H17 N7 O4 C/C(=NNC(=....
362 2YCS ic50 = 1.36 nM NXP C18 H18 N6 O C/C(=NNC(=....
363 2WTI ic50 = 0.092 uM WTI C18 H15 N3 O3 S c1cc(ccc1c....
364 2YIR ic50 = 0.17 nM YIR C20 H19 N7 O3 [H]/N=C(N)....
365 2XBJ ic50 = 0.86 uM XBJ C23 H27 F N4 O4 CC(C)([C@@....
366 2XM9 ic50 = 0.009 uM LWH C21 H20 N6 O c1ccc2c(c1....
367 2YIQ ic50 = 12.67 nM YIQ C20 H19 N7 O C/C(=NNC(=....
368 2CN5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
369 3HZT - J60 C22 H27 Cl N4 O2 CCN(CC)CCN....
370 4FG8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
371 5L2S - 6ZV C27 H32 F2 N8 CCN1CCN(CC....
372 4AUA ic50 = 7.2 uM 4AU C12 H9 N3 O c1ccc2c(c1....
373 5K00 ic50 = 7.1 nM 6PV C32 H34 N6 O4 COc1cccc(c....
374 5MAG - 7KC C25 H30 N8 O S Cc1nc2ccsc....
375 5IHC ic50 = 0.013 uM 6BB C20 H21 F N4 O c1ccc(c(c1....
376 6BUU - GLY ARG PRO ARG THR THR ZXW PHE ALA GLU n/a n/a
377 3QKM ic50 = 0.038 uM SM9 C31 H43 N5 O4 S CCOCCN(C[C....
378 3CQU ic50 = 151 nM CQU C15 H13 N7 Cc1[nH]c(n....
379 2WEI ic50 = 3.4 nM VGG C17 H21 N5 Cc1cccc(c1....
380 3C0G - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
381 3MFR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
382 4OTI ic50 = 43 nM MI1 C16 H20 N6 O C[C@@H]1CC....
383 3OFM - 4B0 C9 H7 Br4 N3 O C(Cn1c2c(c....
384 5YF9 - NIO C6 H5 N O2 c1cc(cnc1)....
385 5ONI - 9YE C23 H25 N O3 CC(C)n1c2c....
386 3WF7 ic50 = 206 nM FS9 C18 H17 F3 N6 O c1cc(cc(c1....
387 4L3J - 5FI C19 H21 F3 N6 CCc1cncnc1....
388 3WF6 ic50 = 33 nM FZ9 C18 H16 N6 c1ccc2c(c1....
389 4AU8 ic50 = 551 nM Z3R C11 H8 N2 O2 S3 c1ccc2c(c1....
390 6B16 Ki = 32 nM C7Y C19 H20 N8 C[C@@H](c1....
391 5DFP Ki = 22 nM 59U C28 H32 Cl N7 O CCN1c2c(cn....
392 3FXZ ic50 = 130 nM FLL C30 H18 Cl F N5 O4 Ru c1ccc(cc1)....
393 5IME Ki = 4.6 nM 6BZ C22 H22 Cl N7 O2 CC1=NC=CN(....
394 4ZY6 Ki = 5 nM 4T6 C18 H17 Cl N8 c1cc2c(c(c....
395 3Q53 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
396 4EQC ic50 = 0.008 uM XR1 C29 H28 Cl N7 O S CCN1c2c(cn....
397 5JZJ - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
398 5AX9 ic50 = 8 nM 4KT C24 H24 N4 O3 COc1ccc(cc....
399 2J7T - 274 C28 H30 Cl N5 O4 S Cc1c([nH]c....
400 4JQE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
401 4MWH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
402 4LFI - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
403 3GGF - GVD C22 H19 N7 c1ccc2c(c1....
404 4U44 ic50 = 0.008 uM 3D9 C17 H13 N5 c1ccc(cc1)....
405 3DAK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
406 1QL6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
407 1PHK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
408 3M2W ic50 < 0.003 uM L8I C23 H21 F N4 O CN1CC2(C1)....
409 3BHY - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
410 2J90 - IZA C18 H16 F N3 O CC(C)(C)c1....
411 5VJA - DUK C14 H12 Cl N5 O2 S C[C@H](C(=....
412 5A6N ic50 = 2.1 uM U7E C7 H7 N5 O2 S c1cc(cc(c1....
413 6CMJ ic50 = 5 nM F6J C24 H22 N2 O2 CC(C)Cc1cc....
414 2VN9 - GVD C22 H19 N7 c1ccc2c(c1....
415 4EJN ic50 = 0.005 uM 0R4 C33 H26 F N7 O2 CC(=O)Nc1c....
416 4WNO ic50 = 160 nM 3RF C20 H19 N7 c1ccc2c(c1....
417 4WNP ic50 = 8 nM 3RJ C22 H20 N8 c1ccc2c(c1....
418 5CI7 ic50 = 120 nM 51W C18 H24 I N7 O c1cc(cc(c1....
419 2V7O - DRN C25 H23 N5 O2 S [H]/N=C(/N....
420 3AQV - TAK C24 H25 N5 O c1cc(ccc1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2AN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2AN 1 1
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: 823
This union binding pocket(no: 1) in the query (biounit: 2xmy.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZW2 NAG GAL FUC None
2 5X3R 7Y3 None
3 3ZW0 FUC None
4 3IWD M2T None
5 3ZW2 GLA NAG GAL FUC None
6 1P0Z FLC None
7 3N0Y APC None
8 1M6P M6P None
9 6CZI 38E None
10 1QAW TRP None
11 2Z77 HE7 None
12 1B55 4IP None
13 3GWN FAD None
14 1L6O SER LEU LYS LEU MET THR THR VAL None
15 5IXH OTP None
16 5I35 ANP 1.34228
17 3W54 RNB 1.34228
18 5GM9 CBI 1.40845
19 3PDT ADP 1.45455
20 1ZGS XMM 1.67785
21 5KJW 53C 1.67785
22 5Y72 DST 1.67785
23 2AQX ATP 1.7301
24 4GGZ BTN 1.73913
25 1Y60 H4M 1.77515
26 4CSD MFU 1.83824
27 2AGC MYR 1.85185
28 3KMZ EQO 1.8797
29 5FU3 BGC BGC BGC 1.88679
30 1M3U KPL 1.89394
31 3BF1 ADP 2.00803
32 5ZCT ANP 2.01342
33 3TY5 ATP 2.01342
34 1M0W ANP 2.01342
35 1OFL NGK GCD 2.01342
36 6GW4 CHO 2.01342
37 4UDK BMA 2.01342
38 1ODM ASV 2.01342
39 3KV4 OGA 2.01342
40 4Q9N 0WE 2.01342
41 5MBC FMN 2.01342
42 5Z5I XYP 2.01342
43 4B7H NDP 2.01342
44 4NES UD1 2.01342
45 5G09 6DF 2.01342
46 2WA4 069 2.01342
47 1DMY AZM 2.01613
48 4ZGP ADP 2.04778
49 1TMX BEZ 2.04778
50 4D06 NAR 2.12014
51 5TZO 7V7 2.12766
52 5UMY TNN 2.14286
53 3W21 AKG 2.1978
54 1IS3 LAT 2.22222
55 1KQW RTL 2.23881
56 4DE3 DN8 2.28137
57 1UYY BGC BGC 2.29008
58 3P7N FMN 2.32558
59 6FE1 V14 2.33463
60 5GZ9 ANP 2.34899
61 3AKK ADP 2.34899
62 2IF8 ADP 2.34899
63 2YW2 ATP 2.34899
64 4P25 FUC GAL NAG FUC 2.34899
65 4N14 WR7 2.34899
66 1TV5 N8E 2.34899
67 4XCP PLM 2.34899
68 2EXK XYS XYS 2.34899
69 4ZVI 4S4 2.34899
70 4E90 7RG 2.34899
71 5IM3 DTP 2.34899
72 4DMG SAM 2.34899
73 4GCZ FMN 2.34899
74 1TI7 NAP 2.34899
75 3TPV ADE 2.34899
76 3KAL ADP 2.34899
77 2VUT NAD 2.34899
78 4BJ8 BTN 2.38095
79 3ZJX BOG 2.42215
80 3VKC FPQ 2.44755
81 5FKP 6UL 2.45614
82 5CJF 520 2.50896
83 2IUW AKG 2.52101
84 1NBU PH2 2.52101
85 5T7I LAT NAG GAL 2.58065
86 5TH5 MET 2.6616
87 2JIG PD2 2.67857
88 4ZS4 ATP 2.68456
89 4RDL FUC GAL NDG FUC 2.68456
90 1I7L ATP 2.68456
91 5VZ0 ADP 2.68456
92 3X01 AMP 2.68456
93 1F52 ADP 2.68456
94 3ORQ ADP 2.68456
95 5G48 1FL 2.68456
96 4MZU TYD 2.68456
97 3OV6 MK0 2.68456
98 2WKQ FMN 2.68456
99 3FQ8 PMP 2.68456
100 2YOO K2B 2.68456
101 3C1O NAP 2.68456
102 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.72109
103 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 2.72374
104 1MJJ HAL 2.73973
105 5UR6 8KM 2.76243
106 2AKO ADP 2.78884
107 1KQR MNA 2.7933
108 2BCG GER 2.91262
109 6E8I PTR 2.95858
110 1OPB RET 2.98507
111 3PN1 IVH 3.02013
112 5MRH Q9Z 3.02013
113 5C1P ADP 3.02013
114 4W9N TCL 3.02013
115 5C3R HMU 3.02013
116 5C3R AKG 3.02013
117 2VPQ ANP 3.02013
118 1JS8 MAN MAN BMA 3.02013
119 3DNT ATP 3.02013
120 2Q09 DI6 3.02013
121 3AVR OGA 3.02013
122 3B99 U51 3.02013
123 4BGB ADP 3.02013
124 6E1Q CFA 3.02013
125 5OLK DTP 3.02013
126 6F6D AKG 3.02013
127 5JM8 ATP 3.02013
128 4UWH JXM 3.02013
129 3NC9 TR3 3.02013
130 5C1P DAL DAL 3.02013
131 3WMX NAD 3.02013
132 2YCH ATP 3.02013
133 3TM0 ANP 3.04183
134 2P3I MNA 3.10559
135 4FE2 AIR 3.13725
136 4FE2 ADP 3.13725
137 4EWN 0VR 3.16206
138 5H9P TD2 3.16456
139 6AYU MLI 3.17003
140 5L9B AKG 3.1746
141 5OX6 A1Z 3.1746
142 1EWJ BLM 3.1746
143 1FX8 BOG 3.20285
144 4JGP PYR 3.22581
145 2WLG SOP 3.25581
146 1QIN GIP 3.27869
147 2DDQ HRB 3.28639
148 3VOT ADP 3.3557
149 2W5P CL8 3.3557
150 5GS9 ARG 3.3557
151 2OS2 OGA 3.3557
152 2Q8E OGA 3.3557
153 5WXU FLC 3.3557
154 5FPE 3TR 3.3557
155 1OBD AMP 3.3557
156 1OBD ATP 3.3557
157 1G51 AMP 3.3557
158 5COU ATP 3.3557
159 3FW9 SLX 3.3557
160 2I6A 5I5 3.3557
161 1YKD CMP 3.3557
162 1TKK ALA GLU 3.3557
163 3WG3 A2G GAL NAG FUC 3.37079
164 2GQS C2R 3.37553
165 2GQS ADP 3.37553
166 2GQR ADP 3.37553
167 2OQ2 A3P 3.44828
168 5I0U DCY 3.5
169 4REF 3N0 3.51562
170 3L0E G58 3.55731
171 1IA9 ANP 3.57143
172 1Y7P RIP 3.58744
173 4WJT NAG 3.59281
174 4OCT AKG 3.6036
175 3NJQ NJQ 3.62694
176 1CKN GTP 3.69128
177 1CKM GTP 3.69128
178 5U7W ADE 3.69128
179 6GVZ CHO 3.69128
180 2VFT SOR 3.69128
181 2YRX AMP 3.69128
182 5B25 4QJ 3.69128
183 6GNO XDI 3.7037
184 2ZMF CMP 3.7037
185 1WW5 SGA BGC 3.75
186 3SAO NKN 3.75
187