Receptor
PDB id Resolution Class Description Source Keywords
6BG3 1.05 Å NON-ENZYME: OTHER STRUCTURE OF (3S,4S)-1-BENZYL-4-(3-(3-(TRIFLUOROMETHYL)PHENY PIPERIDIN-3-YL ACETATE BOUND TO DCN1 ENTEROBACTERIA PHAGE T4, HOMO SAPIENS E3 LIGASE HYDROLASE LIGASE-INHIBITOR COMPLEX
Ref.: PIPERIDINYL UREAS CHEMICALLY CONTROL DEFECTIVE IN C NEDDYLATION 1 (DCN1)-MEDIATED CULLIN NEDDYLATION. J. MED. CHEM. V. 61 2680 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DOJ A:1301;
Valid;
none;
ic50 = 12 uM
437.455 C22 H26 F3 N3 O3 C[C@@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5V86 1.37 Å NON-ENZYME: OTHER STRUCTURE OF DCN1 BOUND TO NACM-OPT ENTEROBACTERIA PHAGE T4, HOMO SAPIENS E3 LIGASE HYDROLASE
Ref.: BLOCKING AN N-TERMINAL ACETYLATION-DEPENDENT PROTEI INTERACTION INHIBITS AN E3 LIGASE. NAT. CHEM. BIOL. V. 13 850 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5V83 ic50 = 7 uM 8Z7 C20 H22 F3 N3 O c1ccc(cc1)....
2 6BG3 ic50 = 12 uM DOJ C22 H26 F3 N3 O3 C[C@@H](O)....
3 5V86 ic50 = 80 nM 8ZA C23 H29 Cl2 N3 O CCCCN1CCC(....
4 6BG5 ic50 = 1 uM DQD C24 H28 F3 N3 O3 CCCN1CCC(C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5V83 ic50 = 7 uM 8Z7 C20 H22 F3 N3 O c1ccc(cc1)....
2 6BG3 ic50 = 12 uM DOJ C22 H26 F3 N3 O3 C[C@@H](O)....
3 5V86 ic50 = 80 nM 8ZA C23 H29 Cl2 N3 O CCCCN1CCC(....
4 6BG5 ic50 = 1 uM DQD C24 H28 F3 N3 O3 CCCN1CCC(C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5V83 ic50 = 7 uM 8Z7 C20 H22 F3 N3 O c1ccc(cc1)....
2 6BG3 ic50 = 12 uM DOJ C22 H26 F3 N3 O3 C[C@@H](O)....
3 5V86 ic50 = 80 nM 8ZA C23 H29 Cl2 N3 O CCCCN1CCC(....
4 6BG5 ic50 = 1 uM DQD C24 H28 F3 N3 O3 CCCN1CCC(C....
5 6B5Q Kd = 5.7 nM PPI CZS 2KY MLY 1XY n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DOJ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DOJ 1 1
2 8Z7 0.569892 0.774194
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5V86; Ligand: 8ZA; 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: 5v86.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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