Receptor
PDB id Resolution Class Description Source Keywords
6NRF 2 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF HUMAN PARP-1 ART DOMAIN BOUND TO INHIBI HOMO SAPIENS PARP-1 POLY(ADP-RIBOSE) POLYMERASE PARP INHIBITOR PARP1 TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DESIGN AND SYNTHESIS OF POLY(ADP-RIBOSE) POLYMERASE INHIBITORS: IMPACT OF ADENOSINE POCKET-BINDING MOTI APPENDAGE TO THE 3-OXO-2,3-DIHYDROBENZOFURAN-7-CARB ON POTENCY AND SELECTIVITY. J.MED.CHEM. V. 62 5330 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1104;
A:1105;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
DMS A:1102;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
CIT A:1101;
Invalid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
KYV A:1103;
Valid;
none;
ic50 = 18 nM
495.529 C28 H25 N5 O4 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6NRF 2 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF HUMAN PARP-1 ART DOMAIN BOUND TO INHIBI HOMO SAPIENS PARP-1 POLY(ADP-RIBOSE) POLYMERASE PARP INHIBITOR PARP1 TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DESIGN AND SYNTHESIS OF POLY(ADP-RIBOSE) POLYMERASE INHIBITORS: IMPACT OF ADENOSINE POCKET-BINDING MOTI APPENDAGE TO THE 3-OXO-2,3-DIHYDROBENZOFURAN-7-CARB ON POTENCY AND SELECTIVITY. J.MED.CHEM. V. 62 5330 2019
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 6NRG ic50 = 56 nM KYY C17 H12 F N5 O3 c1cc2c(c(o....
2 6NRJ ic50 = 36 nM KYJ C26 H20 N4 O4 c1ccc2c(c1....
3 6NRI ic50 = 27 nM KYM C25 H21 N5 O4 c1cc2c(c(c....
4 6NRF ic50 = 18 nM KYV C28 H25 N5 O4 c1ccc2c(c1....
5 6NRH ic50 = 55 nM KYP C25 H23 N5 O4 c1cc2c(c(o....
6 6BHV Kd = 5.87 uM DQV C22 H28 N6 O14 P2 c1cc(cc(c1....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 6NRG ic50 = 56 nM KYY C17 H12 F N5 O3 c1cc2c(c(o....
2 6NRJ ic50 = 36 nM KYJ C26 H20 N4 O4 c1ccc2c(c1....
3 6NRI ic50 = 27 nM KYM C25 H21 N5 O4 c1cc2c(c(c....
4 6NRF ic50 = 18 nM KYV C28 H25 N5 O4 c1ccc2c(c1....
5 6NRH ic50 = 55 nM KYP C25 H23 N5 O4 c1cc2c(c(o....
6 6BHV Kd = 5.87 uM DQV C22 H28 N6 O14 P2 c1cc(cc(c1....
50% Homology Family (43)
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 6NRG ic50 = 56 nM KYY C17 H12 F N5 O3 c1cc2c(c(o....
32 6NRJ ic50 = 36 nM KYJ C26 H20 N4 O4 c1ccc2c(c1....
33 6NRI ic50 = 27 nM KYM C25 H21 N5 O4 c1cc2c(c(c....
34 6NRF ic50 = 18 nM KYV C28 H25 N5 O4 c1ccc2c(c1....
35 6NRH ic50 = 55 nM KYP C25 H23 N5 O4 c1cc2c(c(o....
36 6BHV Kd = 5.87 uM DQV C22 H28 N6 O14 P2 c1cc(cc(c1....
37 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
38 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
39 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
40 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
41 6I8T - H7Z C21 H29 N3 O2 C[C@@H]1c2....
42 6I8M - H7W C21 H29 N3 O2 C[C@H]1c2c....
43 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KYV; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 KYV 1 1
2 KYP 0.694737 0.970588
3 KYY 0.422018 0.607595
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6NRF; Ligand: KYV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6nrf.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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