Receptor
PDB id Resolution Class Description Source Keywords
1MHW 1.9 Å EC: 3.4.22.15 DESIGN OF NON-COVALENT INHIBITORS OF HUMAN CATHEPSIN L. FROM RESIDUE PROREGION TO OPTIMIZED TRIPEPTIDES HOMO SAPIENS CATHEPSIN L CYSTEINE PROTEASE HYDROLASE-HYDROLASE INHIBITO
Ref.: DESIGN OF NON-COVALENT INHIBITORS OF HUMAN CATHEPSI THE 96-RESIDUE PROREGION TO OPTIMIZED TRIPEPTIDES J.MED.CHEM. V. 45 5321 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BP4 CYS DAR TYR PEA E:41;
F:41;
G:41;
H:41;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki = 45 nM
738.934 n/a SCC(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MHW 1.9 Å EC: 3.4.22.15 DESIGN OF NON-COVALENT INHIBITORS OF HUMAN CATHEPSIN L. FROM RESIDUE PROREGION TO OPTIMIZED TRIPEPTIDES HOMO SAPIENS CATHEPSIN L CYSTEINE PROTEASE HYDROLASE-HYDROLASE INHIBITO
Ref.: DESIGN OF NON-COVALENT INHIBITORS OF HUMAN CATHEPSI THE 96-RESIDUE PROREGION TO OPTIMIZED TRIPEPTIDES J.MED.CHEM. V. 45 5321 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1MHW Ki = 45 nM BP4 CYS DAR TYR PEA n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1MHW Ki = 45 nM BP4 CYS DAR TYR PEA n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1MHW Ki = 45 nM BP4 CYS DAR TYR PEA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BP4 CYS DAR TYR PEA; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 BP4 CYS DAR TYR PEA 1 1
2 NSX 0.710526 0.910714
3 OPT 0.663866 0.909091
4 NSZ 0.654867 0.793103
5 NSY 0.626087 0.803571
6 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.474576 0.907407
7 PHE ARG TYR LEU GLY 0.472 0.864407
8 SER LEU ARG PHE LEU TYR GLU GLY 0.437956 0.83871
9 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.433333 0.898305
10 SER ASP TYR GLN ARG LEU 0.432 0.8
11 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.431655 0.85
12 SER SER ARG LYS GLU TYR TYR ALA 0.429688 0.847458
13 GLY ASN CYS PHE SER LYS ARG ARG ALA ALA 0.427536 0.770492
14 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.417808 0.864407
15 GLY GLY LYS LYS LYS TYR ARG LEU 0.416667 0.803279
16 GLY GLY ARG LYS LYS TYR LYS LEU 0.416667 0.803279
17 GLY GLY LYS LYS ARG TYR LYS LEU 0.416667 0.803279
18 PAC DLY DLY DAR 0.413793 0.77193
19 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.413793 0.793651
20 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.412162 0.864407
21 PHE TYR ARG ALA LEU MET 0.407143 0.806452
Similar Ligands (3D)
Ligand no: 1; Ligand: BP4 CYS DAR TYR PEA; 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 : 1MHW; Ligand: BP4 CYS DAR TYR PEA; 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: 1mhw.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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