Receptor
PDB id Resolution Class Description Source Keywords
5LX6 1.25 Å EC: 2.4.2.30 HUMAN PARP10 (ARTD10), CATALYTIC FRAGMENT IN COMPLEX WITH PA INHIBITOR VELIPARIB HOMO SAPIENS TRANSFERASE DOMAIN ADP-RIBOSYLATION PARP INHIBITOR TRANSF
Ref.: STRUCTURAL BASIS FOR POTENCY AND PROMISCUITY IN POLY(ADP-RIBOSE) POLYMERASE (PARP) AND TANKYRASE IN J. MED. CHEM. V. 60 1262 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
78P A:1101;
B:1101;
Valid;
Valid;
none;
none;
ic50 = 43800 nM
244.292 C13 H16 N4 O C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LX6 1.25 Å EC: 2.4.2.30 HUMAN PARP10 (ARTD10), CATALYTIC FRAGMENT IN COMPLEX WITH PA INHIBITOR VELIPARIB HOMO SAPIENS TRANSFERASE DOMAIN ADP-RIBOSYLATION PARP INHIBITOR TRANSF
Ref.: STRUCTURAL BASIS FOR POTENCY AND PROMISCUITY IN POLY(ADP-RIBOSE) POLYMERASE (PARP) AND TANKYRASE IN J. MED. CHEM. V. 60 1262 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 5LX6 ic50 = 43800 nM 78P C13 H16 N4 O C[C@@]1(CC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 5LX6 ic50 = 43800 nM 78P C13 H16 N4 O C[C@@]1(CC....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3SMI - QDR C12 H12 N6 O S Cc1cccc2c1....
2 5LXP ic50 = 0.76 uM 7AG C24 H28 N6 O3 C[C@@H](Cn....
3 5LYH ic50 = 0.49 uM 7B8 C24 H27 N7 O7 S c1cc(cc(c1....
4 3SE2 - LDR C13 H9 N O c1ccc2c(c1....
5 5V7T ic50 = 610 nM 91V C27 H32 N6 O c1ccc(cc1)....
6 3SMJ - FDR C10 H10 N2 O S CC1=Nc2c(c....
7 4F1L - 0RY C11 H10 N2 O4 c1cc(cc(c1....
8 5LX6 ic50 = 43800 nM 78P C13 H16 N4 O C[C@@]1(CC....
9 4F0E - 0RU C14 H12 N4 O S Cc1cccc2c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 78P; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 78P 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LX6; Ligand: 78P; Similar sites found: 43
This union binding pocket(no: 1) in the query (biounit: 5lx6.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1MJH ATP 0.01319 0.41827 None
2 1GZF NIR 0.001093 0.45165 1.57068
3 3QH2 3NM 0.008642 0.40809 1.57068
4 1GZF ADP 0.001239 0.40267 1.57068
5 4YJK URA 0.01564 0.40151 2.09424
6 1N07 ADP 0.01138 0.41985 2.45399
7 1N07 FMN 0.02319 0.41897 2.45399
8 4TXJ THM 0.01924 0.421 2.6178
9 5CEO 50D 0.01116 0.41658 2.6178
10 2XIQ MLC 0.03412 0.40764 2.6178
11 1XK9 P34 0.000004312 0.45411 3.14136
12 3QXV MTX 0.02186 0.40172 3.1746
13 1QKQ MAN 0.02704 0.40441 3.52113
14 3ANP DAO 0.03402 0.40136 3.66492
15 3ANP DCC 0.03204 0.40131 3.66492
16 4TQG NDP 0.03186 0.40805 4.18848
17 5E7V M7E 0.04253 0.4013 4.18848
18 2QZ3 XYP XYP XYP 0.008428 0.4283 4.86486
19 1OG1 TAD 0.000005308 0.59253 5.2356
20 4ZH7 FUC GAL NAG GAL FUC 0.006899 0.41821 5.2356
21 2G30 ALA ALA PHE 0.001262 0.4102 5.2356
22 4GK9 MAN BMA MAN MAN MAN 0.01764 0.40356 5.2356
23 3JQQ FAD 0.04934 0.40793 5.37975
24 2WN6 NDP 0.001403 0.40547 5.75916
25 1N62 FAD 0.03294 0.41677 6.59722
26 5EWK P34 0.0001245 0.50231 6.80628
27 5XDT MB3 0.003822 0.46222 6.80628
28 5JCM FAD 0.03305 0.43346 7.32984
29 5JCM NAD 0.03382 0.43346 7.32984
30 5JCM ISD 0.03382 0.43346 7.32984
31 4DSU BZI 0.00232 0.4386 7.40741
32 1OFL NGK GCD 0.005835 0.42195 7.8534
33 4BV6 FAD 0.007497 0.45495 8.37696
34 2VDF OCT 0.0006153 0.45077 8.37696
35 4BQH 9VU 0.008364 0.42292 8.90052
36 4Z9D NAD 0.000465 0.40469 9.14286
37 4FK7 P34 0.00003921 0.54168 9.42408
38 4FXQ G9L 0.0007332 0.46427 9.42408
39 3Q9O NAD 0.000003213 0.45903 9.42408
40 4YC0 5OF 0.000003123 0.44616 9.42408
41 5KJW 53C 0.008875 0.40889 9.42408
42 3B82 NAD 0.000001326 0.45055 11.5183
43 3ESS 18N 0.0000001503 0.6517 14.1361
Pocket No.: 2; Query (leader) PDB : 5LX6; Ligand: 78P; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 5lx6.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1N4W FAD 0.01772 0.43801 4.18848
2 1QM5 GLC GLC GLC PO4 SGC GLC 0.04168 0.40772 4.18848
3 4XB4 45D 0.04194 0.40496 5.26316
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