Receptor
PDB id Resolution Class Description Source Keywords
6SUK 1.75 Å EC: 3.4.24.11 CRYSTAL STRUCTURE OF NEPRILYSIN IN COMPLEX WITH OMAPATRILAT. HOMO SAPIENS METALLOPEPTIDASE NEURAL ENDOPEPTIDASE OMAPATRILAT HYDROLA
Ref.: MOLECULAR BASIS FOR OMAPATRILAT AND SAMPATRILAT BIN NEPRILYSIN-IMPLICATIONS FOR DUAL INHIBITOR DESIGN W ANGIOTENSIN-CONVERTING ENZYME. J.MED.CHEM. V. 63 5488 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:802;
A:805;
A:803;
A:804;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
EDO A:808;
A:812;
A:809;
A:810;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
PEG A:811;
A:807;
 Invalid;
Invalid;
 none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
FT8 A:806;
 Valid;
 none;
 ic50 = 8 nM
408.535 C19 H24 N2 O4 S2 c1ccc...
ZN A:801;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YB9 2.4 Å EC: 3.4.24.11 CRYSTAL STRUCTURE OF HUMAN NEUTRAL ENDOPEPTIDASE COMPLEXED WITH A HETEROARYLALANINE DIACID. HOMO SAPIENS HYDROLASE NEPRILYSINE METALLOPROTEINASE
Ref.: SYNTHESIS AND EVALUATION OF HETEROARYLALANINE DIACI POTENT AND SELECTIVE NEUTRAL ENDOPEPTIDASE INHIBITO BIOORG.MED.CHEM.LETT. V. 21 3404 2011
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1R1H Ki = 1.2 nM BIR C21 H27 N2 O5 P C[C@@H](C(....
2 1DMT - RDF C23 H34 N3 O10 P C[C@H]1[C@....
3 2YB9 ic50 = 0.6 nM HA0 C24 H30 N2 O6 CCC[C@H](C....
4 5JMY - 6LD C22 H25 N O5 C[C@H](C[C....
5 4CTH - RDF C23 H34 N3 O10 P C[C@H]1[C@....
6 1Y8J ic50 = 0.04 uM STS C15 H16 N3 S c1ccc(cc1)....
7 1R1J Ki = 2.3 nM OIR C21 H24 N2 O4 S C[C@@H](C(....
8 6SUK ic50 = 8 nM FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1R1H Ki = 1.2 nM BIR C21 H27 N2 O5 P C[C@@H](C(....
2 1DMT - RDF C23 H34 N3 O10 P C[C@H]1[C@....
3 2YB9 ic50 = 0.6 nM HA0 C24 H30 N2 O6 CCC[C@H](C....
4 5JMY - 6LD C22 H25 N O5 C[C@H](C[C....
5 4CTH - RDF C23 H34 N3 O10 P C[C@H]1[C@....
6 1Y8J ic50 = 0.04 uM STS C15 H16 N3 S c1ccc(cc1)....
7 1R1J Ki = 2.3 nM OIR C21 H24 N2 O4 S C[C@@H](C(....
8 6SUK ic50 = 8 nM FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1R1H Ki = 1.2 nM BIR C21 H27 N2 O5 P C[C@@H](C(....
2 1DMT - RDF C23 H34 N3 O10 P C[C@H]1[C@....
3 2YB9 ic50 = 0.6 nM HA0 C24 H30 N2 O6 CCC[C@H](C....
4 5JMY - 6LD C22 H25 N O5 C[C@H](C[C....
5 4CTH - RDF C23 H34 N3 O10 P C[C@H]1[C@....
6 1Y8J ic50 = 0.04 uM STS C15 H16 N3 S c1ccc(cc1)....
7 1R1J Ki = 2.3 nM OIR C21 H24 N2 O4 S C[C@@H](C(....
8 6SUK ic50 = 8 nM FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
9 3DWB ic50 = 0.65 uM RDF C23 H34 N3 O10 P C[C@H]1[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FT8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FT8 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: FT8; Similar ligands found: 2
No: Ligand Similarity coefficient
1 ZAH 0.8777
2 EAL 0.8714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YB9; Ligand: HA0; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 2yb9.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA 8.24742
2 1NU4 MLA 8.24742
3 1NU4 MLA 8.24742
Pocket No.: 2; Query (leader) PDB : 2YB9; Ligand: HA0; 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: 2yb9.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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