Receptor
PDB id Resolution Class Description Source Keywords
6IIK 1.97 Å EC: 3.4.19.12 USP14 CATALYTIC DOMAIN WITH IU1 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
IU1 A:501;
B:501;
 Valid;
Valid;
 none;
none;
 ic50 = 12.25 uM
300.371 C18 H21 F 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: IU1; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 IU1 1 1
2 A8F 0.714286 0.924528
3 A8L 0.56338 0.830508
Similar Ligands (3D)
Ligand no: 1; Ligand: IU1; Similar ligands found: 16
No: Ligand Similarity coefficient
1 5OD 0.8888
2 CIH 0.8787
3 F2J 0.8786
4 54P 0.8783
5 4UE 0.8769
6 Y9B 0.8753
7 3XM 0.8728
8 4PI 0.8683
9 HMO 0.8660
10 6NF 0.8623
11 YRA 0.8614
12 4DE 0.8604
13 5DE 0.8561
14 OFI 0.8554
15 6AN 0.8549
16 4BG 0.8548
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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