Receptor
PDB id Resolution Class Description Source Keywords
5LXP 2.07 Å EC: 2.4.2.30 HUMAN PARP14 (ARTD8), CATALYTIC FRAGMENT IN COMPLEX WITH INH HOMO SAPIENS ADP-RIBOSYLATION INHIBITOR COMPLEX TRANSFERASE DOMAIN TRA
Ref.: SMALL MOLECULE MICROARRAY BASED DISCOVERY OF PARP14 INHIBITORS. ANGEW. CHEM. INT. ED. ENGL. V. 56 248 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7AG A:1901;
B:1901;
 Valid;
Valid;
 none;
none;
 ic50 = 0.76 uM
448.518 C24 H28 N6 O3 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LYH 2.17 Å EC: 2.4.2.30 HUMAN PARP14 (ARTD8), CATALYTIC FRAGMENT IN COMPLEX WITH INH HOMO SAPIENS ADP-RIBOSYLATION INHIBITOR COMPLEX TRANSFERASE DOMAIN TRA
Ref.: SMALL MOLECULE MICROARRAY BASED DISCOVERY OF PARP14 INHIBITORS. ANGEW. CHEM. INT. ED. ENGL. V. 56 248 2017
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 6G0W ic50 = 5.2 uM EGW C25 H23 F N2 O3 c1cc(cc(c1....
2 3SMI - QDR C12 H12 N6 O S Cc1cccc2c1....
3 5LXP ic50 = 0.76 uM 7AG C24 H28 N6 O3 C[C@@H](Cn....
4 5LYH ic50 = 0.49 uM 7B8 C24 H27 N7 O7 S c1cc(cc(c1....
5 3SE2 - LDR C13 H9 N O c1ccc2c(c1....
6 6FYM - EBB C15 H14 N4 O S Cc1ccc2c(c....
7 5V7T ic50 = 610 nM 91V C27 H32 N6 O c1ccc(cc1)....
8 3SMJ - FDR C10 H10 N2 O S CC1=Nc2c(c....
9 4F1L - 0RY C11 H10 N2 O4 c1cc(cc(c1....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 6G0W ic50 = 5.2 uM EGW C25 H23 F N2 O3 c1cc(cc(c1....
2 3SMI - QDR C12 H12 N6 O S Cc1cccc2c1....
3 5LXP ic50 = 0.76 uM 7AG C24 H28 N6 O3 C[C@@H](Cn....
4 5LYH ic50 = 0.49 uM 7B8 C24 H27 N7 O7 S c1cc(cc(c1....
5 3SE2 - LDR C13 H9 N O c1ccc2c(c1....
6 6FYM - EBB C15 H14 N4 O S Cc1ccc2c(c....
7 5V7T ic50 = 610 nM 91V C27 H32 N6 O c1ccc(cc1)....
8 3SMJ - FDR C10 H10 N2 O S CC1=Nc2c(c....
9 4F1L - 0RY C11 H10 N2 O4 c1cc(cc(c1....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6G0W ic50 = 5.2 uM EGW C25 H23 F N2 O3 c1cc(cc(c1....
2 3SMI - QDR C12 H12 N6 O S Cc1cccc2c1....
3 5LXP ic50 = 0.76 uM 7AG C24 H28 N6 O3 C[C@@H](Cn....
4 5LYH ic50 = 0.49 uM 7B8 C24 H27 N7 O7 S c1cc(cc(c1....
5 5LX6 ic50 = 1900 nM 78P C13 H16 N4 O C[C@@]1(CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7AG; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7AG 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 7AG; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LYH; Ligand: 7B8; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5lyh.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 6W65 T9D 21.7617
Pocket No.: 2; Query (leader) PDB : 5LYH; Ligand: 7B8; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 5lyh.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 6W65 T9D 21.7617
2 6W65 T9D 21.7617
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