Receptor
PDB id Resolution Class Description Source Keywords
4L7R 2.2 Å EC: 2.4.2.30 HUMAN ARTD3 (PARP3) - CATALYTIC DOMAIN IN COMPLEX WITH INHIB ME0400 HOMO SAPIENS DIPHTHERIA TOXIN LIKE ADP-RIBOSE TRANSFERASE TRANSFERASE ARIBOSYLATION TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: CHEMICAL PROBES TO STUDY ADP-RIBOSYLATION: SYNTHESI BIOCHEMICAL EVALUATION OF INHIBITORS OF THE HUMAN ADP-RIBOSYLTRANSFERASE ARTD3/PARP3. J.MED.CHEM. V. 56 9556 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
M00 A:601;
 Valid;
 none;
 submit data
289.33 C15 H19 N3 O3 CC[C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GV4 1.8 Å EC: 2.4.2.30 HUMAN ARTD3 (PARP3) - CATALYTIC DOMAIN IN COMPLEX WITH INHIB ME0328 HOMO SAPIENS NAD ADP-RIBOSE PARP3 ARTD3 ARTD TRANSFERASE DOMAIN ADP-RIBOSYLATION TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX TRANSFERASE ADP-RIBOSYLATION
Ref.: PARP INHIBITOR WITH SELECTIVITY TOWARD ADP-RIBOSYLTRANSFERASE ARTD3/PARP3 ACS CHEM.BIOL. V. 8 1698 2013
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3C4H Kd = 2 uM DRL C8 H10 N2 O S CC1=NC2=C(....
2 4L7P - M95 C20 H19 N3 O3 c1ccc(cc1)....
3 4L7L - 1VA C20 H21 N3 O3 c1ccc(cc1)....
4 4L7N - 1VB C19 H20 N4 O4 S C[C@@H](c1....
5 4L7R - M00 C15 H19 N3 O3 CC[C@@H](C....
6 4L6Z - 1DC C18 H18 N4 O2 C[C@@H](c1....
7 3FHB Kd > 2 uM GAB C7 H7 N O2 c1cc(cc(c1....
8 4L70 - 1V9 C20 H21 N3 O2 CC[C@@H](c....
9 4GV4 ic50 = 0.89 uM MEJ C19 H19 N3 O2 C[C@@H](c1....
10 4GV0 ic50 = 1.3 uM 8ME C18 H18 N4 O2 C[C@@H](c1....
11 4L7O - 1VD C22 H21 N5 O2 C[C@@H](c1....
12 4GV2 - 5ME C18 H18 N4 O2 C[C@H](c1c....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3C4H Kd = 2 uM DRL C8 H10 N2 O S CC1=NC2=C(....
2 4L7P - M95 C20 H19 N3 O3 c1ccc(cc1)....
3 4L7L - 1VA C20 H21 N3 O3 c1ccc(cc1)....
4 4L7N - 1VB C19 H20 N4 O4 S C[C@@H](c1....
5 4L7R - M00 C15 H19 N3 O3 CC[C@@H](C....
6 4L6Z - 1DC C18 H18 N4 O2 C[C@@H](c1....
7 3FHB Kd > 2 uM GAB C7 H7 N O2 c1cc(cc(c1....
8 4L70 - 1V9 C20 H21 N3 O2 CC[C@@H](c....
9 4GV4 ic50 = 0.89 uM MEJ C19 H19 N3 O2 C[C@@H](c1....
10 4GV0 ic50 = 1.3 uM 8ME C18 H18 N4 O2 C[C@@H](c1....
11 4L7O - 1VD C22 H21 N5 O2 C[C@@H](c1....
12 4GV2 - 5ME C18 H18 N4 O2 C[C@H](c1c....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5XSU Kd = 180 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 Kd = 0.000000064 M 8EC C15 H13 F N4 O S c1c(cc2c(c....
5 6VKK - RPB C19 H18 F N3 O CNCc1ccc(c....
6 3GJW Ki = 0.005 uM GJW C16 H17 N3 O c1cc2n(c1)....
7 4L6S Kd = 0.003 uM 1WQ C21 H21 Cl N2 O2 C[C@H]1C(=....
8 4HHY ic50 = 1.92 nM 15R C33 H30 F N5 O4 c1ccc2c(c1....
9 4UND - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
10 5XST ic50 = 27 nM 8E6 C15 H13 F N4 O S c1c(cc2c(c....
11 3L3L Ki = 33 nM L3L C14 H17 N3 O2 c1cc2c(c(c....
12 4PJT ic50 = 0.57 nM 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
13 3L3M Ki = 0.006 uM A92 C19 H19 F N4 O c1cc(c2c(c....
14 6XVW - O3H C19 H21 N5 O S c1ccc2c(c1....
15 4TVJ ic50 = 251 nM 09L C24 H23 F N4 O3 c1ccc2c(c1....
16 4ZZY Kd = 1.389 uM D7N C20 H24 F3 N3 O2 c1c(cc(c2c....
17 4PJV - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
18 3KCZ - 3AB C7 H8 N2 O c1cc(cc(c1....
19 3KJD Kd = 2.9 nM 78P C13 H16 N4 O C[C@@]1(CC....
20 4ZZX Kd = 0.125 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
21 3C4H Kd = 2 uM DRL C8 H10 N2 O S CC1=NC2=C(....
22 4L7P - M95 C20 H19 N3 O3 c1ccc(cc1)....
23 4L7L - 1VA C20 H21 N3 O3 c1ccc(cc1)....
24 4L7N - 1VB C19 H20 N4 O4 S C[C@@H](c1....
25 4L7R - M00 C15 H19 N3 O3 CC[C@@H](C....
26 4L6Z - 1DC C18 H18 N4 O2 C[C@@H](c1....
27 3FHB Kd > 2 uM GAB C7 H7 N O2 c1cc(cc(c1....
28 4L70 - 1V9 C20 H21 N3 O2 CC[C@@H](c....
29 4GV4 ic50 = 0.89 uM MEJ C19 H19 N3 O2 C[C@@H](c1....
30 4GV0 ic50 = 1.3 uM 8ME C18 H18 N4 O2 C[C@@H](c1....
31 4L7O - 1VD C22 H21 N5 O2 C[C@@H](c1....
32 4GV2 - 5ME C18 H18 N4 O2 C[C@H](c1c....
33 6NRG ic50 = 56 nM KYY C17 H12 F N5 O3 c1cc2c(c(o....
34 6NRJ ic50 = 36 nM KYJ C26 H20 N4 O4 c1ccc2c(c1....
35 6NRI ic50 = 27 nM KYM C25 H21 N5 O4 c1cc2c(c(c....
36 6NTU - GLC FRU n/a n/a
37 6NRF ic50 = 18 nM KYV C28 H25 N5 O4 c1ccc2c(c1....
38 6NRH ic50 = 55 nM KYP C25 H23 N5 O4 c1cc2c(c(o....
39 6BHV Kd = 5.87 uM DQV C22 H28 N6 O14 P2 c1cc(cc(c1....
40 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
41 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
42 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
43 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
44 6I8T - H7Z C21 H29 N3 O2 C[C@@H]1c2....
45 6I8M - H7W C21 H29 N3 O2 C[C@H]1c2c....
46 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: M00; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 M00 1 1
2 1VA 0.716216 0.925926
3 1V9 0.689189 0.814815
4 MEJ 0.662162 0.763636
5 5ME 0.631579 0.736842
6 8ME 0.631579 0.736842
7 1DC 0.631579 0.75
8 1VD 0.564706 0.636364
9 1DY 0.473684 0.75
10 2C8 0.472527 0.671875
Similar Ligands (3D)
Ligand no: 1; Ligand: M00; Similar ligands found: 24
No: Ligand Similarity coefficient
1 5V3 0.9001
2 F33 0.8934
3 W2E 0.8872
4 87F 0.8872
5 9M9 0.8860
6 9C8 0.8850
7 F08 0.8816
8 1UT 0.8798
9 06R 0.8708
10 29F 0.8705
11 31F 0.8685
12 S1C 0.8672
13 5RU 0.8668
14 87C 0.8658
15 GN5 0.8642
16 IPL 0.8633
17 5HG 0.8629
18 2ZI 0.8627
19 F5N 0.8606
20 E92 0.8573
21 E98 0.8570
22 EBB 0.8566
23 1UR 0.8563
24 F37 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GV4; Ligand: MEJ; 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: 4gv4.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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