Receptor
PDB id Resolution Class Description Source Keywords
2PAX 2.4 Å EC: 2.4.2.30 THE CATALYTIC FRAGMENT OF POLY(ADP-RIBOSE) POLYMERASE COMPLEXED WITH 4-AMINO-1,8-NAPHTHALIMIDE GALLUS GALLUS TRANSFERASE GLYCOSYLTRANSFERASE NAD(+) ADP- RIBOSYLTRANSFERASE DNA-BINDING
Ref.: INHIBITOR AND NAD+ BINDING TO POLY(ADP-RIBOSE) POLYMERASE AS DERIVED FROM CRYSTAL STRUCTURES AND HOMOLOGY MODELING. BIOCHEMISTRY V. 37 3893 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4AN A:1;
Valid;
none;
ic50 = 0.18 uM
212.204 C12 H8 N2 O2 c1cc2...
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- RIBOSE) POLYMERASE COMPLEXED WITH A BENZIMIDAZOLE INHIBITOR GALLUS GALLUS CRYSTAL STRUCTURE BENZIMIDAZOLE INHIBITOR CATALYTIC FRAGMENT POLYMERASE TRANSFERASE
Ref.: RESISTANCE-MODIFYING AGENTS. 9. SYNTHESIS AND BIOLOGICAL PROPERTIES OF BENZIMIDAZOLE INHIBITORS OF THE DNA REPAIR 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 14 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 (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4R6E ic50 = 132 nM 3JD C19 H20 N4 O c1cc2cn(nc....
2 4ZZZ Kd = 0.087 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
3 3GJW Ki = 0.005 uM GJW C16 H17 N3 O c1cc2n(c1)....
4 4L6S Kd = 0.003 uM 1WQ C21 H21 Cl N2 O2 C[C@H]1C(=....
5 4HHY ic50 = 0.0019 uM 15R C33 H30 F N5 O4 c1ccc2c(c1....
6 4UND - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
7 3L3L Ki = 33 nM L3L C14 H17 N3 O2 c1cc2c(c(c....
8 4PJT ic50 = 0.57 nM 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
9 3L3M Ki = 0.006 uM A92 C19 H19 F N4 O c1cc(c2c(c....
10 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
11 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
12 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
13 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
14 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4TVJ ic50 = 251 nM 09L C24 H23 F N4 O3 c1ccc2c(c1....
2 4ZZY Kd = 1.389 uM D7N C20 H24 F3 N3 O2 c1c(cc(c2c....
3 4PJV - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
4 3KCZ - 3AB C7 H8 N2 O c1cc(cc(c1....
5 3KJD Kd = 2.9 nM 78P C13 H16 N4 O C[C@@]1(CC....
6 4ZZX Kd = 0.125 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
7 4R6E ic50 = 132 nM 3JD C19 H20 N4 O c1cc2cn(nc....
8 4ZZZ Kd = 0.087 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
9 3GJW Ki = 0.005 uM GJW C16 H17 N3 O c1cc2n(c1)....
10 4L6S Kd = 0.003 uM 1WQ C21 H21 Cl N2 O2 C[C@H]1C(=....
11 4HHY ic50 = 0.0019 uM 15R C33 H30 F N5 O4 c1ccc2c(c1....
12 4UND - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
13 3L3L Ki = 33 nM L3L C14 H17 N3 O2 c1cc2c(c(c....
14 4PJT ic50 = 0.57 nM 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
15 3L3M Ki = 0.006 uM A92 C19 H19 F N4 O c1cc(c2c(c....
16 3C4H Kd = 2 uM DRL C8 H10 N2 O S CC1=NC2=C(....
17 4L7P - M95 C20 H19 N3 O3 c1ccc(cc1)....
18 4L7L - 1VA C20 H21 N3 O3 c1ccc(cc1)....
19 4L7N - 1VB C19 H20 N4 O4 S C[C@@H](c1....
20 4L7R - M00 C15 H19 N3 O3 CC[C@@H](C....
21 4L6Z - 1DC C18 H18 N4 O2 C[C@@H](c1....
22 3FHB Kd > 2 uM GAB C7 H7 N O2 c1cc(cc(c1....
23 4L70 - 1V9 C20 H21 N3 O2 CC[C@@H](c....
24 4GV4 ic50 = 0.89 uM MEJ C19 H19 N3 O2 C[C@@H](c1....
25 4GV0 ic50 = 1.3 uM 8ME C18 H18 N4 O2 C[C@@H](c1....
26 4L7O - 1VD C22 H21 N5 O2 C[C@@H](c1....
27 4GV2 - 5ME C18 H18 N4 O2 C[C@H](c1c....
28 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
29 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
30 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
31 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
32 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4AN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 4AN 1 1
2 18N 0.413043 0.83871
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EFY; Ligand: BZC; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 1efy.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3Q9O NAD 0.0000287 0.50756 1.14286
2 1XK9 P34 0.00005681 0.49468 2.7907
3 4H03 NAD 0.006548 0.40853 3.14286
4 1OG1 TAD 0.0003852 0.45857 4.42478
5 5EWK P34 0.0003485 0.40069 4.5
6 1GZF NAD 0.00707 0.40361 5.21327
7 2A9K NAD 0.007856 0.40161 5.38117
8 3ESS 18N 0.00000001748 0.51137 5.65217
9 3B82 NAD 0.00002059 0.51838 6.28571
10 4YC0 5OF 0.00008787 0.48862 10.8787
11 4XSH NAI 0.00609 0.40981 25.1142
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