Receptor
PDB id Resolution Class Description Source Keywords
3UKR 2.48 Å NON-ENZYME: MOBILE CRYSTAL STRUCTURE OF BOS TAURUS ARP2/3 COMPLEX WITH BOUND IN CK-666 BOS TAURUS BETA-PROPELLER ACTIN FOLD STRUCTURAL PROTEIN ATP BINDING
Ref.: STRUCTURAL CHARACTERIZATION AND COMPUTER-AIDED OPTI OF A SMALL-MOLECULE INHIBITOR OF THE ARP2/3 COMPLEX REGULATOR OF THE ACTIN CYTOSKELETON. CHEMMEDCHEM V. 7 1286 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CKH B:401;
 Valid;
 none;
 ic50 = 12 uM
296.339 C18 H17 F N2 O Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UKR 2.48 Å NON-ENZYME: MOBILE CRYSTAL STRUCTURE OF BOS TAURUS ARP2/3 COMPLEX WITH BOUND IN CK-666 BOS TAURUS BETA-PROPELLER ACTIN FOLD STRUCTURAL PROTEIN ATP BINDING
Ref.: STRUCTURAL CHARACTERIZATION AND COMPUTER-AIDED OPTI OF A SMALL-MOLECULE INHIBITOR OF THE ARP2/3 COMPLEX REGULATOR OF THE ACTIN CYTOSKELETON. CHEMMEDCHEM V. 7 1286 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 68 families.
1 3UKR ic50 = 12 uM CKH C18 H17 F N2 O Cc1c(c2ccc....
2 2P9I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 59 families.
1 3UKR ic50 = 12 uM CKH C18 H17 F N2 O Cc1c(c2ccc....
2 2P9I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 40 families.
1 3UKR ic50 = 12 uM CKH C18 H17 F N2 O Cc1c(c2ccc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CKH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CKH 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: CKH; Similar ligands found: 10
No: Ligand Similarity coefficient
1 0SZ 0.8891
2 HCC 0.8885
3 JV8 0.8758
4 1OX 0.8728
5 6IP 0.8721
6 EX7 0.8665
7 6Q9 0.8629
8 JHT 0.8621
9 16L 0.8605
10 YKN 0.8585
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UKR; Ligand: CKH; 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: 3ukr.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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