Receptor
PDB id Resolution Class Description Source Keywords
6IIL 2.2 Å EC: 3.4.19.12 USP14 CATALYTIC DOMAIN BIND TO IU1-47 HOMO SAPIENS USP14 INHIBITOR COMPLEX STRUCTURAL PROTEIN HYDROLASE
Ref.: SMALL MOLECULE INHIBITORS REVEAL ALLOSTERIC REGULAT USP14 VIA STERIC BLOCKADE. CELL RES. V. 28 1186 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A8F A:501;
B:501;
 Valid;
Valid;
 none;
none;
 ic50 = 0.68 uM
330.852 C19 H23 Cl N2 O Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6IIL 2.2 Å EC: 3.4.19.12 USP14 CATALYTIC DOMAIN BIND TO IU1-47 HOMO SAPIENS USP14 INHIBITOR COMPLEX STRUCTURAL PROTEIN HYDROLASE
Ref.: SMALL MOLECULE INHIBITORS REVEAL ALLOSTERIC REGULAT USP14 VIA STERIC BLOCKADE. CELL RES. V. 28 1186 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6IIM - A8L C19 H23 Cl N2 O2 Cc1cc(c(n1....
2 6IIL ic50 = 0.68 uM A8F C19 H23 Cl N2 O Cc1cc(c(n1....
3 6IIK ic50 = 12.25 uM IU1 C18 H21 F N2 O Cc1cc(c(n1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6IIM - A8L C19 H23 Cl N2 O2 Cc1cc(c(n1....
2 6IIL ic50 = 0.68 uM A8F C19 H23 Cl N2 O Cc1cc(c(n1....
3 6IIK ic50 = 12.25 uM IU1 C18 H21 F N2 O Cc1cc(c(n1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6IIM - A8L C19 H23 Cl N2 O2 Cc1cc(c(n1....
2 6IIL ic50 = 0.68 uM A8F C19 H23 Cl N2 O Cc1cc(c(n1....
3 6IIK ic50 = 12.25 uM IU1 C18 H21 F N2 O Cc1cc(c(n1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: A8F; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 A8F 1 1
2 IU1 0.714286 0.924528
3 A8L 0.712121 0.896552
Similar Ligands (3D)
Ligand no: 1; Ligand: A8F; Similar ligands found: 9
No: Ligand Similarity coefficient
1 F2J 0.8750
2 Y9B 0.8726
3 JE4 0.8718
4 UQD 0.8693
5 54P 0.8687
6 OFI 0.8658
7 5OD 0.8633
8 1EO 0.8609
9 4PI 0.8582
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6IIL; Ligand: A8F; 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: 6iil.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6IIL; Ligand: A8F; 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: 6iil.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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