Receptor
PDB id Resolution Class Description Source Keywords
7ak0 2.32 Å EC: 3.4.22.- HUMAN MALT1(329-729) IN COMPLEX WITH A CHROMANE UREA CONTAIN INHIBITOR HOMO SAPIENS INHIBITOR COMPLEX ALLOSTERIC INHIBITOR HYDROLASE
Ref.: DISCOVERY OF POTENT, HIGHLY SELECTIVE, AND IN VIVO EFFICACIOUS, ALLOSTERIC MALT1 INHIBITORS BY ITERATI SCAFFOLD MORPHING. J.MED.CHEM. V. 63 14576 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RJK B:801;
A:801;
 Valid;
Valid;
 none;
none;
 submit data
476.754 C20 H19 Br Cl N5 O2 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
7AK0 2.32 Å EC: 3.4.22.- HUMAN MALT1(329-729) IN COMPLEX WITH A CHROMANE UREA CONTAIN INHIBITOR HOMO SAPIENS INHIBITOR COMPLEX ALLOSTERIC INHIBITOR HYDROLASE
Ref.: DISCOVERY OF POTENT, HIGHLY SELECTIVE, AND IN VIVO EFFICACIOUS, ALLOSTERIC MALT1 INHIBITORS BY ITERATI SCAFFOLD MORPHING. J.MED.CHEM. V. 63 14576 2020
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 7AK0 - RJK C20 H19 Br Cl N5 O2 c1cc(c(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 7AK0 - RJK C20 H19 Br Cl N5 O2 c1cc(c(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 7AK0 - RJK C20 H19 Br Cl N5 O2 c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RJK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 RJK 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: RJK; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 7AK0; Ligand: RJK; 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: 7ak0.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 7AK0; Ligand: RJK; 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: 7ak0.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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