Receptor
PDB id Resolution Class Description Source Keywords
4F0E 2.4 Å EC: 2.4.2.30 HUMAN ADP-RIBOSYLTRANSFERASE 7 (ARTD7/PARP15), CATALYTIC DOM COMPLEX WITH STO1102 HOMO SAPIENS ARTD PARP POLY (ADP-RIBOSE) POLYMERASE ADP-RIBOSE BAL3 AGGRESSIVE LYMPHOMA PROTEIN 3 TRANSFERASE GLYCOSYLTRANSFENUCLEUS TRANSCRIPTION TRANSCRIPTION REGULATION TRANSFERATRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF LIGANDS FOR ADP-RIBOSYLTRANSFERASES VI DOCKING-BASED VIRTUAL SCREENING. J.MED.CHEM. V. 55 7706 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0RU A:701;
C:701;
D:701;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
284.336 C14 H12 N4 O S Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4F0E 2.4 Å EC: 2.4.2.30 HUMAN ADP-RIBOSYLTRANSFERASE 7 (ARTD7/PARP15), CATALYTIC DOM COMPLEX WITH STO1102 HOMO SAPIENS ARTD PARP POLY (ADP-RIBOSE) POLYMERASE ADP-RIBOSE BAL3 AGGRESSIVE LYMPHOMA PROTEIN 3 TRANSFERASE GLYCOSYLTRANSFENUCLEUS TRANSCRIPTION TRANSCRIPTION REGULATION TRANSFERATRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF LIGANDS FOR ADP-RIBOSYLTRANSFERASES VI DOCKING-BASED VIRTUAL SCREENING. J.MED.CHEM. V. 55 7706 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4F0E - 0RU C14 H12 N4 O S Cc1cccc2c1....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 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 4F0E - 0RU C14 H12 N4 O S Cc1cccc2c1....
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: 0RU; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 0RU 1 1
2 MAQ 0.430769 0.647059
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4F0E; Ligand: 0RU; Similar sites found: 19
This union binding pocket(no: 1) in the query (biounit: 4f0e.bio6) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GZF ADP 0.0001625 0.42964 2.5
2 1GZF NAD 0.0001856 0.41024 2.5
3 1OG1 TAD 0.0002131 0.40543 2.5
4 1GZF NIR 0.01116 0.40269 2.5
5 1G51 AMP 0.01409 0.40222 3
6 1J6W MET 0.01812 0.40039 3.42857
7 4FK7 P34 0.001368 0.45673 3.5
8 2A5F NAD 0.000859 0.42108 3.62694
9 5EWK P34 0.008868 0.41002 4
10 1OJZ NAD 0.0006731 0.40756 4.5
11 3ESS 18N 0.0000001895 0.64621 5
12 1H3F TYE 0.009977 0.41291 5.5
13 2A9K NAD 0.000103 0.40934 5.88235
14 4K91 SIN 0.006177 0.40438 6
15 3Q9O NAD 0.000001689 0.47192 6.5
16 4YC0 5OF 0.000004751 0.44974 13.5
17 1XK9 P34 0.000001912 0.47057 16.5
18 3B82 NAD 0.0000009619 0.46004 16.5
19 1PVC ILE SER GLU VAL 0.007145 0.41037 26.4706
Pocket No.: 2; Query (leader) PDB : 4F0E; Ligand: 0RU; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 4f0e.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1RTF BEN 0.01168 0.40484 4.5
2 3LQV ADE 0.004447 0.43724 7.82609
3 3IHB GLU 0.002373 0.44054 13
4 1TMT DPN PRO ARG 0.0235 0.40192 25
Pocket No.: 3; Query (leader) PDB : 4F0E; Ligand: 0RU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4f0e.bio5) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4F0E; Ligand: 0RU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4f0e.bio5) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4F0E; Ligand: 0RU; Similar sites found: 2
This union binding pocket(no: 5) in the query (biounit: 4f0e.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OFV 242 0.03672 0.41028 2.5
2 3AD8 FAD 0.04878 0.42475 19.5
Pocket No.: 6; Query (leader) PDB : 4F0E; Ligand: 0RU; Similar sites found: 8
This union binding pocket(no: 6) in the query (biounit: 4f0e.bio4) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BNF UTP 0.03736 0.40833 2.5
2 1PS9 FAD 0.01552 0.41711 3
3 2E2R 2OH 0.02123 0.41533 3
4 4MO4 ACP 0.02015 0.42785 4
5 4UTW RFW 0.04211 0.40056 4
6 1YP4 ADP 0.006881 0.41961 8
7 4DSU BZI 0.001531 0.40369 8.99471
8 1CF2 NAP 0.0344 0.41082 14
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