Receptor
PDB id Resolution Class Description Source Keywords
3O9L 2.4 Å EC: 3.4.23.15 DESIGN AND OPTIMISATION OF NEW PIPERIDINES AS RENIN INHIBITO HOMO SAPIENS HYDROLASE PROTEASE GLYCOSILATION BLOOD HYDROLASE-HYDROLAINHIBITOR COMPLEX
Ref.: DESIGN AND OPTIMIZATION OF NEW PIPERIDINES AS RENIN INHIBITORS. BIOORG.MED.CHEM.LETT. V. 20 6286 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LPN A:168;
C:167;
Valid;
Valid;
none;
none;
ic50 = 0.22 nM
660.07 C35 H41 Cl3 N2 O4 Cc1cc...
NAG A:167;
Part of Protein;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3O9L 2.4 Å EC: 3.4.23.15 DESIGN AND OPTIMISATION OF NEW PIPERIDINES AS RENIN INHIBITO HOMO SAPIENS HYDROLASE PROTEASE GLYCOSILATION BLOOD HYDROLASE-HYDROLAINHIBITOR COMPLEX
Ref.: DESIGN AND OPTIMIZATION OF NEW PIPERIDINES AS RENIN INHIBITORS. BIOORG.MED.CHEM.LETT. V. 20 6286 2010
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3O9L ic50 = 0.22 nM LPN C35 H41 Cl3 N2 O4 Cc1cc(c(c(....
2 3OAG ic50 = 0.56 nM LPQ C34 H39 Cl3 N4 O3 Cc1cc(c(c(....
3 3OAD ic50 = 0.24 nM LPO C33 H38 Cl3 N3 O5 Cc1cc(c(c(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3O9L ic50 = 0.22 nM LPN C35 H41 Cl3 N2 O4 Cc1cc(c(c(....
2 3OAG ic50 = 0.56 nM LPQ C34 H39 Cl3 N4 O3 Cc1cc(c(c(....
3 3OAD ic50 = 0.24 nM LPO C33 H38 Cl3 N3 O5 Cc1cc(c(c(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3O9L ic50 = 0.22 nM LPN C35 H41 Cl3 N2 O4 Cc1cc(c(c(....
2 3OAG ic50 = 0.56 nM LPQ C34 H39 Cl3 N4 O3 Cc1cc(c(c(....
3 3OAD ic50 = 0.24 nM LPO C33 H38 Cl3 N3 O5 Cc1cc(c(c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LPN; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 LPN 1 1
2 LPQ 0.604839 0.880597
3 LPO 0.496183 0.851351
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3O9L; Ligand: LPN; Similar sites found: 60
This union binding pocket(no: 1) in the query (biounit: 3o9l.bio2) has 51 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KYQ DPV 0.04813 0.40853 3.01205
2 3SAO DBH 0.007548 0.45413 3.125
3 1OFL NGK GCD 0.04212 0.40676 3.40909
4 3QDY CBS 0.03275 0.4268 3.4965
5 3QSB 743 0.02602 0.4154 3.61446
6 3QXV MTX 0.02659 0.40166 3.96825
7 1G6H ADP 0.02303 0.41983 4.54545
8 3LRE ADP 0.02537 0.428 5.42169
9 3ZQE DXC 0.04886 0.40276 5.42169
10 1BAI 0Q4 0.006024 0.40583 5.64516
11 2HK9 SKM 0.02806 0.4192 6.25
12 4QM9 CYS 0.0439 0.41316 6.35838
13 4AU8 Z3R 0.02794 0.41377 6.62651
14 2G50 ALA 0.04548 0.40259 6.62651
15 3NEM ATP 0.02135 0.41991 6.81818
16 3G1Z AMP 0.02957 0.41248 6.81818
17 3S43 478 0.003063 0.41508 7.07071
18 1I7E IBS 0.04139 0.41161 7.83133
19 3V1S 0LH 0.02621 0.40919 7.83133
20 3UEC ALA ARG TPO LYS 0.02252 0.42875 8.21918
21 4WCX MET 0.003389 0.45401 8.43373
22 2WET TRP 0.02385 0.41739 9.03614
23 4L1A AB1 0.01001 0.41872 9.09091
24 3WSJ MK1 0.001157 0.42635 9.48276
25 1MFI FHC 0.004113 0.47402 9.64912
26 3NHB ADP 0.02604 0.42409 10.241
27 5Y3N 8MF 0.02155 0.4197 10.7955
28 2O1S TDP 0.02871 0.40306 10.7955
29 4NOS H4B 0.01356 0.44364 10.8434
30 4NOS H2B 0.01797 0.4365 10.8434
31 2GPT SKM 0.02286 0.42645 10.8434
32 3HCH RSM 0.006179 0.46323 10.9589
33 3LTW HLZ 0.04343 0.41362 11.3636
34 2GZM DGL 0.04037 0.40894 11.3636
35 3WBZ ATP 0.03949 0.40245 11.3636
36 1VMK GUN 0.02108 0.4332 11.4458
37 1VKF CIT 0.04865 0.40847 12.0482
38 4CFU 2WC 0.03951 0.40244 12.5
39 1W8S FBP 0.03149 0.40422 13.0682
40 3VCA PRO 0.0358 0.4072 14.7727
41 1M26 GAL A2G 0.008714 0.44209 15.0376
42 2AWN ADP 0.0136 0.4336 15.0602
43 4NPT 017 0.01155 0.43387 15.1515
44 3NWQ 2NC 0.002608 0.41786 15.1515
45 1FMB HYB 0.02865 0.40964 16.3462
46 5TH5 MET 0.04328 0.4111 16.8675
47 3T3C 017 0.005007 0.40908 19.1919
48 3EMY IVA VAL VAL STA ALA STA 0.00006405 0.5211 19.7568
49 1GOJ ADP 0.04163 0.40704 24.4318
50 2I4O ATP 0.03984 0.40564 24.6988
51 1BXO PP7 0.0003464 0.4407 38.5542
52 4ZL4 4PK 0.00009787 0.40102 39.759
53 4ER2 IVA VAL VAL STA ALA STA 0.0005645 0.42019 43.9759
54 1ZAP A70 0.001073 0.43319 44.5783
55 2QZX IVA VAL VAL STA ALA STA 0.0004184 0.4705 46.5909
56 4GID 0GH 0.0002301 0.46897 47.1591
57 1WKR IVA VAL VAL STA ALA STA 0.0005416 0.46556 48.1928
58 3ZKN WZV 0.00003323 0.58127 49.3976
59 3ZKI WZV 0.000007565 0.57061 49.3976
60 3ZLQ 6T9 0.000004701 0.56785 49.3976
Pocket No.: 2; Query (leader) PDB : 3O9L; Ligand: LPN; Similar sites found: 24
This union binding pocket(no: 2) in the query (biounit: 3o9l.bio1) has 52 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Q5M ROC 0.002158 0.41699 3.97727
2 4DYG MES 0.03859 0.41625 4.81928
3 1UPR 4IP 0.03237 0.42768 6.50407
4 1G51 AMP 0.01481 0.43506 6.62651
5 4CNK MEU 0.01622 0.43196 6.62651
6 3W54 RNB 0.02841 0.40737 6.62651
7 3ESS 18N 0.04697 0.41186 6.81818
8 4YHQ G10 0.002544 0.40944 7.07071
9 2ZWS PLM 0.03896 0.43287 9.03614
10 3KA2 2NC 0.002241 0.40413 9.03614
11 3FSM 2NC 0.003153 0.40369 9.03614
12 4M5P 23W 0.02312 0.42815 9.63855
13 4AKB GAL 0.01328 0.42558 9.77444
14 2H7C SIA 0.04702 0.41087 10.241
15 5M77 7K2 7K3 0.03916 0.40352 10.241
16 1W0O SIA 0.02953 0.42324 10.8434
17 3KIF GDL 0.03715 0.41178 11.3208
18 1IGW PYR 0.006393 0.45381 12.0482
19 3MWS 017 0.001894 0.41919 14.1414
20 1UGX GAL MGC 0.01961 0.42677 15.0376
21 4NJS G08 0.003385 0.40944 16.1616
22 2XRH NIO 0.04286 0.41128 18
23 1FUT 2GP 0.04743 0.41046 23.5849
24 1SIV PSI 0.004127 0.40379 26.2626
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