Receptor
PDB id Resolution Class Description Source Keywords
1Y8J 2.25 Å EC: 3.4.24.11 CRYSTAL STRUCTURE OF HUMAN NEP COMPLEXED WITH AN IMIDAZO[4,5 C]PYRIDINE INHIBITOR HOMO SAPIENS LT1_6 HYDROLASE
Ref.: SECOND-GENERATION INHIBITORS FOR THE METALLOPROTEAS NEPRILYSIN BASED ON BICYCLIC HETEROAROMATIC SCAFFOL SYNTHESIS, BIOLOGICAL ACTIVITY, AND X-RAY CRYSTAL S ANALYSIS HELV.CHIM.ACTA V. 88 731 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:801;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
NAG A:752;
A:753;
A:754;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
STS A:900;
 Valid;
 none;
 ic50 = 0.04 uM
270.373 C15 H16 N3 S c1ccc...
ZN A:800;
 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: STS; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 STS 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: STS; Similar ligands found: 69
No: Ligand Similarity coefficient
1 YKN 0.9293
2 SFY 0.9148
3 6IP 0.9075
4 GG5 0.9049
5 I46 0.9037
6 29B 0.9037
7 0OM 0.9034
8 0QR 0.9025
9 YTZ 0.9020
10 00G 0.9013
11 C0K 0.9009
12 08D 0.9003
13 F91 0.8988
14 H3W 0.8965
15 A06 0.8960
16 2OH 0.8952
17 J6N 0.8944
18 1CM 0.8944
19 EX7 0.8939
20 49G 0.8923
21 583 0.8912
22 5RU 0.8912
23 RRT 0.8871
24 4KN 0.8861
25 CWP 0.8849
26 5RW 0.8847
27 FX5 0.8830
28 5KN 0.8830
29 1PB 0.8812
30 5RX 0.8805
31 PZB 0.8805
32 SZA 0.8788
33 L12 0.8782
34 XO3 0.8775
35 1UA 0.8775
36 SE5 0.8772
37 BZM 0.8772
38 GB1 0.8762
39 3G3 0.8751
40 5RV 0.8748
41 EXP 0.8748
42 JON 0.8746
43 MQS 0.8742
44 TDH 0.8726
45 LJ1 0.8717
46 2BI 0.8699
47 JAF 0.8692
48 BXS 0.8691
49 1Q2 0.8688
50 XMS 0.8677
51 GVQ 0.8677
52 C0V 0.8676
53 IGP 0.8676
54 HCC 0.8667
55 7ES 0.8661
56 PZX 0.8653
57 P4A 0.8644
58 LJ2 0.8643
59 N0H 0.8643
60 YJW 0.8629
61 CW6 0.8622
62 OA5 0.8615
63 IW5 0.8604
64 1TM 0.8584
65 MQR 0.8575
66 DDN 0.8563
67 J6Q 0.8560
68 HRC 0.8558
69 KTK 0.8558
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
APoc FAQ
Feedback