Receptor
PDB id Resolution Class Description Source Keywords
6BTO 2.05 Å EC: 3.4.24.19 BMP1 COMPLEXED WITH (2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R (OXIDANYLAMINO)-2-OXIDANYLIDENE-ETHYL]HEPTANOYL]-2- A ZABICYCLO[2.2.1]HEPTAN-3-YL]CARBONYLAMINO]-2-PHENYL-ETHANO HOMO SAPIENS ENDOPEPTIDASE HYDROLASE
Ref.: REVERSE HYDROXAMATE INHIBITORS OF BONE MORPHOGENETI 1. ACS MED CHEM LETT V. 9 736 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:303;
B:302;
A:302;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
E8P A:304;
Valid;
none;
submit data
459.535 C24 H33 N3 O6 CCCCC...
SCN A:301;
B:301;
Invalid;
Invalid;
none;
none;
submit data
58.082 C N S C(#N)...
EDO A:305;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6BSM 2.33 Å EC: 3.4.24.19 BMP1 COMPLEXED WITH A REVERSE HYDROXAMATE - COMPOUND 4 HOMO SAPIENS ENDOPEPTIDASE HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMP
Ref.: REVERSE HYDROXAMATE INHIBITORS OF BONE MORPHOGENETI 1. ACS MED CHEM LETT V. 9 736 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6BTO - E8P C24 H33 N3 O6 CCCCC[C@H]....
2 6BSM ic50 = 160 nM E7D C20 H29 N3 O6 CCCCC[C@H]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6BTO - E8P C24 H33 N3 O6 CCCCC[C@H]....
2 6BSM ic50 = 160 nM E7D C20 H29 N3 O6 CCCCC[C@H]....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1QJJ - PRO LEU GLY HOA n/a n/a
2 1QJI Ki = 14 uM PKF C36 H52 N6 O9 P C[C@@H](C(....
3 6BTO - E8P C24 H33 N3 O6 CCCCC[C@H]....
4 6BSM ic50 = 160 nM E7D C20 H29 N3 O6 CCCCC[C@H]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: E8P; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 E8P 1 1
2 E8J 0.556604 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: E8P; 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 : 6BSM; Ligand: E7D; 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: 6bsm.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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