Receptor
PDB id Resolution Class Description Source Keywords
5NQR 2.2 Å EC: 3.6.1.13 POTENT INHIBITORS OF NUDT5 SILENCE HORMONE SIGNALING IN BREA HOMO SAPIENS NUDIX INHIBITOR HYDROLASE
Ref.: TARGETED NUDT5 INHIBITORS BLOCK HORMONE SIGNALING I CANCER CELLS. NAT COMMUN V. 9 250 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
958 A:302;
A:303;
A:301;
 Valid;
Valid;
Valid;
 none;
none;
none;
 ic50 = 70 nM
395.415 C19 H21 N7 O3 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NQR 2.2 Å EC: 3.6.1.13 POTENT INHIBITORS OF NUDT5 SILENCE HORMONE SIGNALING IN BREA HOMO SAPIENS NUDIX INHIBITOR HYDROLASE
Ref.: TARGETED NUDT5 INHIBITORS BLOCK HORMONE SIGNALING I CANCER CELLS. NAT COMMUN V. 9 250 2018
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3AC9 - 8GD C10 H15 N5 O11 P2 C1[C@@H]([....
2 3L85 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
3 3ACA - 8DD C10 H15 N5 O10 P2 c1nc(c2c(n....
4 2DSC - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
5 5NQR ic50 = 70 nM 958 C19 H21 N7 O3 Cc1cccc(c1....
6 3BM4 - ADV C16 H25 N5 O13 P2 c1nc(c2c(n....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3AC9 - 8GD C10 H15 N5 O11 P2 C1[C@@H]([....
2 3L85 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
3 3ACA - 8DD C10 H15 N5 O10 P2 c1nc(c2c(n....
4 2DSC - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
5 5NQR ic50 = 70 nM 958 C19 H21 N7 O3 Cc1cccc(c1....
6 3BM4 - ADV C16 H25 N5 O13 P2 c1nc(c2c(n....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3AC9 - 8GD C10 H15 N5 O11 P2 C1[C@@H]([....
2 3L85 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
3 3ACA - 8DD C10 H15 N5 O10 P2 c1nc(c2c(n....
4 2DSC - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
5 5NQR ic50 = 70 nM 958 C19 H21 N7 O3 Cc1cccc(c1....
6 3BM4 - ADV C16 H25 N5 O13 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 958; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 958 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 958; Similar ligands found: 1
No: Ligand Similarity coefficient
1 HAJ 0.8594
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NQR; Ligand: 958; 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: 5nqr.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5NQR; Ligand: 958; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5nqr.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5NQR; Ligand: 958; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5nqr.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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