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Receptor
PDB id Resolution Class Description Source Keywords
1EFY 2.2 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF THE CATALYTIC FRAGMENT OF POLY (ADP-RIB POLYMERASE COMPLEXED WITH A BENZIMIDAZOLE INHIBITOR GALLUS GALLUS BENZIMIDAZOLE INHIBITOR CATALYTIC FRAGMENT POLYMERASE TR
Ref.: RESISTANCE-MODIFYING AGENTS. 9. SYNTHESIS AND BIOLO PROPERTIES OF BENZIMIDAZOLE INHIBITORS OF THE DNA R ENZYME POLY(ADP-RIBOSE) POLYMERASE. J.MED.CHEM. V. 43 4084 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BZC A:201;
Valid;
none;
Ki = 6 nM
267.283 C15 H13 N3 O2 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EFY 2.2 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF THE CATALYTIC FRAGMENT OF POLY (ADP-RIB POLYMERASE COMPLEXED WITH A BENZIMIDAZOLE INHIBITOR GALLUS GALLUS BENZIMIDAZOLE INHIBITOR CATALYTIC FRAGMENT POLYMERASE TR
Ref.: RESISTANCE-MODIFYING AGENTS. 9. SYNTHESIS AND BIOLO PROPERTIES OF BENZIMIDAZOLE INHIBITORS OF THE DNA R ENZYME POLY(ADP-RIBOSE) POLYMERASE. J.MED.CHEM. V. 43 4084 2000
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
2 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
3 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
4 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
5 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 5XSU ic50 = 244 nM 8E3 C15 H13 F N4 O2 c1c(cc2c(c....
2 4R6E ic50 = 132 nM 3JD C19 H20 N4 O c1cc2cn(nc....
3 4ZZZ Kd = 0.087 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
4 5XSR ic50 = 17 nM 8EC C15 H13 F N4 O S c1c(cc2c(c....
5 3GJW Ki = 0.005 uM GJW C16 H17 N3 O c1cc2n(c1)....
6 4L6S Kd = 0.003 uM 1WQ C21 H21 Cl N2 O2 C[C@H]1C(=....
7 4HHY ic50 = 0.0019 uM 15R C33 H30 F N5 O4 c1ccc2c(c1....
8 4UND - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
9 5XST ic50 = 27 nM 8E6 C15 H13 F N4 O S c1c(cc2c(c....
10 3L3L Ki = 33 nM L3L C14 H17 N3 O2 c1cc2c(c(c....
11 4PJT ic50 = 0.57 nM 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
12 3L3M Ki = 0.006 uM A92 C19 H19 F N4 O c1cc(c2c(c....
13 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
14 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
15 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
16 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
17 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5XSU ic50 = 244 nM 8E3 C15 H13 F N4 O2 c1c(cc2c(c....
2 4R6E ic50 = 132 nM 3JD C19 H20 N4 O c1cc2cn(nc....
3 4ZZZ Kd = 0.087 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
4 5XSR ic50 = 17 nM 8EC C15 H13 F N4 O S c1c(cc2c(c....
5 3GJW Ki = 0.005 uM GJW C16 H17 N3 O c1cc2n(c1)....
6 4L6S Kd = 0.003 uM 1WQ C21 H21 Cl N2 O2 C[C@H]1C(=....
7 4HHY ic50 = 0.0019 uM 15R C33 H30 F N5 O4 c1ccc2c(c1....
8 4UND - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
9 5XST ic50 = 27 nM 8E6 C15 H13 F N4 O S c1c(cc2c(c....
10 3L3L Ki = 33 nM L3L C14 H17 N3 O2 c1cc2c(c(c....
11 4PJT ic50 = 0.57 nM 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
12 3L3M Ki = 0.006 uM A92 C19 H19 F N4 O c1cc(c2c(c....
13 4TVJ ic50 = 251 nM 09L C24 H23 F N4 O3 c1ccc2c(c1....
14 4ZZY Kd = 1.389 uM D7N C20 H24 F3 N3 O2 c1c(cc(c2c....
15 4PJV - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
16 3KCZ - 3AB C7 H8 N2 O c1cc(cc(c1....
17 3KJD Kd = 2.9 nM 78P C13 H16 N4 O C[C@@]1(CC....
18 4ZZX Kd = 0.125 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
19 3C4H Kd = 2 uM DRL C8 H10 N2 O S CC1=NC2=C(....
20 4L7P - M95 C20 H19 N3 O3 c1ccc(cc1)....
21 4L7L - 1VA C20 H21 N3 O3 c1ccc(cc1)....
22 4L7N - 1VB C19 H20 N4 O4 S C[C@@H](c1....
23 4L7R - M00 C15 H19 N3 O3 CC[C@@H](C....
24 4L6Z - 1DC C18 H18 N4 O2 C[C@@H](c1....
25 3FHB Kd > 2 uM GAB C7 H7 N O2 c1cc(cc(c1....
26 4L70 - 1V9 C20 H21 N3 O2 CC[C@@H](c....
27 4GV4 ic50 = 0.89 uM MEJ C19 H19 N3 O2 C[C@@H](c1....
28 4GV0 ic50 = 1.3 uM 8ME C18 H18 N4 O2 C[C@@H](c1....
29 4L7O - 1VD C22 H21 N5 O2 C[C@@H](c1....
30 4GV2 - 5ME C18 H18 N4 O2 C[C@H](c1c....
31 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
32 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
33 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
34 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
35 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
36 6BHV Kd = 5.87 uM DQV C22 H28 N6 O14 P2 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BZC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BZC 1 1
2 NU3 0.53125 0.906977
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EFY; Ligand: BZC; Similar sites found with APoc: 54
This union binding pocket(no: 1) in the query (biounit: 1efy.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3Q9O NAD 1.14286
2 3KVY URA 1.61812
3 1TOX NAD 2
4 5W75 SUC 2
5 4ZH7 FUC GAL NAG GAL FUC 2.28571
6 1NW4 IMH 2.53623
7 4FXQ G9L 2.57143
8 4EWN 0VR 2.7668
9 1XK9 P34 2.7907
10 4WOE 3S5 2.85714
11 5IFK HPA 2.88462
12 2BHW XAT 3.01724
13 2FKA BEF 3.10078
14 4RF7 ARG 3.14286
15 4H03 NAD 3.14286
16 1CT9 AMP 3.14286
17 3A16 PXO 3.14286
18 5X7Q GLC GLC GLC 3.42857
19 5X7Q GLC GLC GLC GLC 3.42857
20 5YJS SAL 3.42857
21 5C9P FUC 3.42857
22 5F7J ADE 3.4375
23 3BJE URA 3.4384
24 3QPB URA 3.71429
25 1G51 AMP 3.71429
26 2F6U CIT 3.84615
27 4Y24 TD2 3.8961
28 4FK7 P34 3.93013
29 6E2B PT7 3.94737
30 1VMK GUN 3.97112
31 2WN6 NDP 4
32 5U9J GER 4.14201
33 4YJK URA 4.36508
34 1OG1 TAD 4.42478
35 5EWK P34 4.5
36 1GZF NIR 5.21327
37 1GZF NAD 5.21327
38 4CJN QNZ 5.42857
39 3ESS 18N 5.65217
40 5M37 9SZ 5.65217
41 3B82 NAD 6.28571
42 3WD6 GSH 8.59375
43 2A5F NAD 9.71429
44 2VDF OCT 9.88142
45 4YC0 5OF 10.8787
46 5ZJ5 NAI 11.1111
47 5YSI NCA 11.1842
48 3CBC DBS 11.6162
49 2GOO NDG 12.2807
50 3LGS ADE 14.2322
51 6FA4 D1W 15.0289
52 2GJ5 VD3 16.6667
53 5H9P TD2 17.7215
54 4XSH NAI 25.1142
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