Receptor
PDB id Resolution Class Description Source Keywords
4od9 1.9 Å EC: 3.4.23.5 STRUCTURE OF CATHEPSIN D WITH INHIBITOR N-(3,4-DIMETHOXYBENZ NALPHA-{N-[(3,4-DIMETHOXYPHENYL)ACETYL]CARBAMIMIDOYL}-D- P HENYLALANINAMIDE HOMO SAPIENS LYSOSOMAL ASPARTIC PROTEASE HYDROLASE-HYDROLASE INHIBITOR C
Ref.: STRUCTURE-BASED OPTIMIZATION OF NON-PEPTIDIC CATHEP INHIBITORS. BIOORG.MED.CHEM.LETT. V. 24 4141 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT D:401;
B:402;
 Invalid;
Invalid;
 none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
NAG B:401;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
2RZ D:402;
A:103;
 Valid;
Valid;
 none;
none;
 ic50 = 58 nM
534.603 C29 H34 N4 O6 [H]/N...
NAG NAG F:1;
E:1;
 Invalid;
Invalid;
 none;
none;
 submit data
408.404 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LYB 2.5 Å EC: 3.4.23.5 CRYSTAL STRUCTURES OF NATIVE AND INHIBITED FORMS OF HUMAN CA IMPLICATIONS FOR LYSOSOMAL TARGETING AND DRUG DESIGN HOMO SAPIENS LYSOSOMAL ASPARTIC PROTEASE HYDROLASE-HYDROLASE INHIBITOR C
Ref.: CRYSTAL STRUCTURES OF NATIVE AND INHIBITED FORMS OF CATHEPSIN D: IMPLICATIONS FOR LYSOSOMAL TARGETING A DESIGN. PROC.NATL.ACAD.SCI.USA V. 90 6796 1993
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6QCB ic50 = 5.8 nM HWE C28 H45 N3 O4 CC(C)[C@H]....
2 6QBH ic50 = 2.5 nM S43 C28 H45 N3 O5 CC(C)[C@H]....
3 6QBG ic50 = 0.6 nM HVT C32 H47 N3 O4 CC(C)[C@H]....
4 1LYB Ki = 3.8 pM IVA VAL VAL STA ALA STA n/a n/a
5 4OD9 ic50 = 58 nM 2RZ C29 H34 N4 O6 [H]/N=C(N[....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6QCB ic50 = 5.8 nM HWE C28 H45 N3 O4 CC(C)[C@H]....
2 6QBH ic50 = 2.5 nM S43 C28 H45 N3 O5 CC(C)[C@H]....
3 6QBG ic50 = 0.6 nM HVT C32 H47 N3 O4 CC(C)[C@H]....
4 1LYB Ki = 3.8 pM IVA VAL VAL STA ALA STA n/a n/a
5 4OD9 ic50 = 58 nM 2RZ C29 H34 N4 O6 [H]/N=C(N[....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6QCB ic50 = 5.8 nM HWE C28 H45 N3 O4 CC(C)[C@H]....
2 6QBH ic50 = 2.5 nM S43 C28 H45 N3 O5 CC(C)[C@H]....
3 6QBG ic50 = 0.6 nM HVT C32 H47 N3 O4 CC(C)[C@H]....
4 1LYB Ki = 3.8 pM IVA VAL VAL STA ALA STA n/a n/a
5 4OD9 ic50 = 58 nM 2RZ C29 H34 N4 O6 [H]/N=C(N[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2RZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2RZ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 2RZ; 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 : 1LYB; Ligand: IVA VAL VAL STA ALA STA; 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: 1lyb.bio3) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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