Receptor
PDB id Resolution Class Description Source Keywords
2R3J 1.65 Å EC: 2.7.11.22 CRYSTAL STRUCTURE OF CYCLIN-DEPENDENT KINASE 2 WITH INHIBITOR HOMO SAPIENS SERINE/THREONINE-PROTEIN KINASE CELL CYCLE INHIBITION CYCLIN-DEPENDENT KINASE CANCER ATP-BINDING CELL DIVISIONMITOSIS NUCLEOTIDE-BINDING PHOSPHORYLATION POLYMORPHISMTRANSFERASE
Ref.: STRUCTURE-GUIDED DISCOVERY OF CYCLIN-DEPENDENT KINASE INHIBITORS. BIOPOLYMERS V. 89 372 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SCJ A:501;
Valid;
none;
ic50 = 10 nM
380.241 C18 H14 Br N5 c1ccc...
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 (81)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 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 5ORJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
31 3MB6 ic50 = 100 nM 01I C16 H8 O6 c1cc2c(cc(....
32 5M4F - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
33 6EHU - B5E C25 H24 F3 N3 CCc1ccccc1....
34 5CVH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 3BQC ic50 ~ 2 uM EMO C15 H10 O5 Cc1cc2c(c(....
36 5N9K Ki = 0.4 nM 8QK C20 H13 Cl2 N O4 COc1ccc(cc....
37 5OTQ - AUH C25 H27 N3 O CCc1ccccc1....
38 5CU2 - 54G C8 H8 O3 Cc1ccc(c(c....
39 5MO5 - 4IH C17 H21 Cl N2 O2 S CS(=O)(=O)....
40 5M4I - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
41 5MP8 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
42 5MOV - HC4 C9 H8 O3 c1cc(ccc1C....
43 5MOH - YTX C9 H10 O4 COc1cc(ccc....
44 5CSH Kd = 270 uM 54E C13 H12 Cl N c1ccc(cc1)....
45 5OTL - AQT C25 H26 Cl N3 O CCc1ccccc1....
46 5ORK Kd = 234 uM A4T C13 H11 Cl F N c1ccc(c(c1....
47 4UZH ic50 = 9800 nM JVE C15 H13 F N4 O c1ccc(c(c1....
48 5OS1 ic50 = 1105 uM A7H C10 H11 N O S CCOc1ccc2c....
49 2C6E - HPM C28 H31 N7 O4 COc1cc2c(c....
50 3H0Y ic50 = 0.006 uM 48B C23 H17 Cl F N5 O2 c1ccc(c(c1....
51 4B0G ic50 = 0.015 uM VEK C19 H21 Br N8 O Cc1cc(no1)....
52 4JBP ic50 = 41 nM YPH C34 H36 N6 O4 c1ccc(cc1)....
53 3H10 - 97B C30 H25 Cl F2 N6 O CN1CCN(CC1....
54 1M2P - HNA C14 H7 N O6 c1cc2c(c(c....
55 1LPU - BEN C7 H8 N2 [H]/N=C(c1....
56 2QC6 ic50 = 0.1 uM G12 C10 H6 Br2 O3 CC1=C(C(=O....
57 4ANM ic50 = 28 nM WUL C15 H14 Br N3 O3 c1cc2c(cc1....
58 1DAW - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
59 4RLK - E91 C21 H14 N2 O2 c1ccc2c(c1....
60 2OXD - K32 C7 H2 Br4 N2 O c12c(c(c(c....
61 2PVM Ki = 0.36 uM P29 C17 H15 N9 c1ccc(cc1)....
62 1J91 - TBS C6 H Br4 N3 c12c(c(c(c....
63 3FL5 - TXQ C14 H8 O6 c1cc(c(c2c....
64 3PWD ic50 = 0.22 uM CZ0 C14 H9 N O5 CC1=CC(=O)....
65 1JKL - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
66 3F5G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
67 5AUZ ic50 = 98 uM GEN C15 H10 O5 c1cc(ccc1C....
68 4FG9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
69 5L2T - 6ZZ C23 H30 N8 O CN(C)C(=O)....
70 3GC0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
71 3MFU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
72 3C0H - AMP C10 H14 N5 O7 P c1nc(c2c(n....
73 3C0I - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
74 3MFS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
75 5Y9M - NIO C6 H5 N O2 c1cc(cnc1)....
76 5M56 - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
77 5M4U - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
78 5OMY - 9YE C23 H25 N O3 CC(C)n1c2c....
79 2YAB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
80 2YAA - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
81 4JR7 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SCJ; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 SCJ 1 1
2 6SC 0.739726 1
3 6ZK 0.698795 0.877193
4 2SC 0.692308 0.821429
5 SCZ 0.654321 0.884615
6 5SC 0.414141 0.806452
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: 27
This union binding pocket(no: 1) in the query (biounit: 2xmy.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
1 4OUC 5ID 4.69799
2 4YMJ 4EJ 32.8859
3 3UIM ANP 32.8859
4 1U59 STU 33.101
5 4U44 3D9 33.8926
6 2X2M X2M 34.2282
7 6F3G CJN 34.2373
8 3LXN MI1 34.5638
9 5Y80 IRE 34.5638
10 4GJ3 0XP 34.5638
11 5AX9 4KT 34.8993
12 5WO4 B7V 34.8993
13 5WNL STU 34.8993
14 4E1Z 0MX 35.7388
15 1BYG STU 36.3309
16 5HVJ ANP 36.5772
17 3SRV S19 38.9892
18 4WNP 3RJ 40.4181
19 3HMO STU 42.953
20 4JR7 GNP 44.6309
21 2V7O DRN 44.6309
22 2VZ6 FEF 44.9664
23 2VN9 GVD 45.302
24 4DC2 ADE 45.302
25 3GGF GVD 46.9799
26 2ZV2 609 47.9866
27 3C0G 3AM 48.6577
28 3HZT J60 50
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