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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...
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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 with APoc: 148
This union binding pocket(no: 1) in the query (biounit: 3o9l.bio2) has 51 residues
No: Leader PDB Ligand Sequence Similarity
1 5O0Z 9GB None
2 3DUV KDO 1.14504
3 6G47 SIA 2.40964
4 4YJK URA 3.01205
5 3SAO DBH 3.125
6 1OFL NGK GCD 3.40909
7 3QSB 743 3.61446
8 3QXV MTX 3.96825
9 4Q5M ROC 3.97727
10 6DWI HD4 4.21687
11 1JOT GAL A2G 4.51128
12 3LLZ GAL NGA 4.51128
13 1G6H ADP 4.54545
14 1MO9 KPC 4.54545
15 1MO9 FAD 4.54545
16 3CBC DBS 4.54545
17 6C4A PYR 4.81928
18 1EWK GLU 4.81928
19 2PZE ATP 4.81928
20 5CLO NS8 5.08475
21 4U00 ADP 5.11364
22 4Q9N 0WE 5.11364
23 5M90 JIF 5.42169
24 3LRE ADP 5.42169
25 3ZQE DXC 5.42169
26 1BAI 0Q4 5.64516
27 1UNH IXM 5.68182
28 3VKX T3 6.0241
29 2HK9 SKM 6.25
30 2VVG ADP 6.25
31 5LY1 PPI 6.25
32 6EV2 BGC 6.25
33 4CIB 7UZ 6.25
34 1KI6 AHU 6.25
35 3PQB VGP 6.25
36 4QM9 CYS 6.35838
37 1G51 AMP 6.62651
38 4AU8 Z3R 6.62651
39 3NEM ATP 6.81818
40 1B0U ATP 6.81818
41 6FOG OXL 6.81818
42 3G1Z AMP 6.81818
43 6C8X BVR 7.07071
44 2P3B 3TL 7.07071
45 4YHQ G10 7.07071
46 4M8X KGQ 7.07071
47 3S43 478 7.07071
48 2P3C 3TL 7.07071
49 3GGU 017 7.07071
50 4UDK BMA 7.22892
51 3JU6 ANP 7.22892
52 5CHR 4NC 7.29927
53 4YG0 GAL NAG GAL BGC 7.31707
54 4MOB ADP 7.38636
55 4GN8 ASO 7.38636
56 2RNF UM3 7.5
57 1I7E IBS 7.83133
58 3V1S 0LH 7.83133
59 4C91 REL 7.95455
60 5ZXD ATP 7.95455
61 4M52 FAD 7.95455
62 3UEC ALA ARG TPO LYS 8.21918
63 4WCX MET 8.43373
64 3KA2 2NC 9.03614
65 3FSM 2NC 9.03614
66 2WET TRP 9.03614
67 5WBF LAC 9.03614
68 5GWE GWM 9.03614
69 1ZGS XMM 9.03614
70 4L1A AB1 9.09091
71 4V1F BQ1 9.30233
72 3WSJ MK1 9.48276
73 4M5P 23W 9.63855
74 5HCA BGC 9.63855
75 1MFI FHC 9.64912
76 6GSZ BGC 9.65909
77 4AKB GAL 9.77444
78 5T2Z 017 10.101
79 1ONI BEZ 10.1449
80 3NHB ADP 10.241
81 3K8D KDO 10.241
82 2O1S TDP 10.7955
83 4NOS H4B 10.8434
84 4NOS H2B 10.8434
85 2GPT SKM 10.8434
86 3HCH RSM 10.9589
87 3LTW HLZ 11.3636
88 5TV6 PML 11.3636
89 1VMK GUN 11.4458
90 5AVF TAU 11.4458
91 3ZO7 K6H 11.7021
92 2HJ4 PNZ 11.8519
93 1VKF CIT 12.0482
94 4CFU 2WC 12.5
95 1W8S FBP 13.0682
96 2AZC 3TL 13.1313
97 2O4N TPV 13.1313
98 2FXD DR7 13.1313
99 1R0X ATP 13.6364
100 3MWS 017 14.1414
101 4RF7 ARG 14.2045
102 3VCA PRO 14.7727
103 1UGY GLA GLC 15.0376
104 1JAC AMG 15.0376
105 1WS4 GYP 15.0376
106 1UGY GLA BGC 15.0376
107 1UGW GAL 15.0376
108 1WS4 AMG 15.0376
109 1WS5 MMA 15.0376
110 1M26 GAL A2G 15.0376
111 1KUJ MMA 15.0376
112 2AWN ADP 15.0602
113 3U7S 017 15.1515
114 4NPT 017 15.1515
115 3NWQ 2NC 15.1515
116 1YQT ADP 15.3409
117 4NJS G08 16.1616
118 1U4L H1S 16.1765
119 5W3Y ACO 16.2651
120 1Q9I FAD 16.2651
121 1Q9I TEO 16.2651
122 1FMB HYB 16.3462
123 5TH5 MET 16.8675
124 4CFT H4B 17.0455
125 3KL3 GCU 18.1818
126 5YV5 ADP 18.75
127 3T3C 017 19.1919
128 3EMY IVA VAL VAL STA ALA STA 19.7568
129 3SM2 478 23.4848
130 1GOJ ADP 24.4318
131 2I4O ATP 24.6988
132 1IDA 0PO 25.2525
133 1SIV PSI 26.2626
134 5G48 1FL 28.9157
135 1TOQ AMG 30
136 4ZL4 4PK 39.759
137 1IZE IVA VAL VAL STA ALA STA 43.3735
138 5HCT 61P 43.9759
139 4ER2 IVA VAL VAL STA ALA STA 43.9759
140 1ZAP A70 44.5783
141 2H6T IVA VAL VAL STA ALA STA 45.7831
142 2QZX IVA VAL VAL STA ALA STA 46.5909
143 6EJ2 B7E 47.1591
144 4GID 0GH 47.1591
145 1WKR IVA VAL VAL STA ALA STA 48.1928
146 3ZKN WZV 49.3976
147 3ZLQ 6T9 49.3976
148 3ZKI WZV 49.3976
149 3FV3 IVA VAL VAL STA ALA STA 50
Pocket No.: 2; Query (leader) PDB : 3O9L; Ligand: LPN; Similar sites found with APoc: 50
This union binding pocket(no: 2) in the query (biounit: 3o9l.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
1 5TPV TYD 3.92157
2 4CSD MFU 3.97727
3 4DYG MES 4.81928
4 5OFW 9TW 5.42169
5 5ZHO A2G GLA FUC 5.68182
6 5OCM 9RH 5.68182
7 4L9Z OXL 6.0241
8 6BE0 COA 6.0241
9 3QPB URA 6.25
10 6CAM BGC 6.62651
11 4CNK MEU 6.62651
12 5A1S FLC 6.62651
13 1T9D 1MM 6.62651
14 3W54 RNB 6.62651
15 2P7Q GG6 6.76692
16 5AYE BMA BMA 6.81818
17 1Y7P RIP 7.17489
18 3PPQ CHT 7.38636
19 5YZ2 AMP 7.63889
20 1TL2 NDG 7.83133
21 1PT2 SUC 7.83133
22 6GW4 CHO 7.95455
23 3Q8U ADP 8.28025
24 5F7J ADE 8.43373
25 4L80 OXL 8.43373
26 2CJW GDP 8.43373
27 3VSV XYS 8.52273
28 4RDL FUC GAL NDG FUC 8.52273
29 2GNK ATP 8.92857
30 3HQ9 OXL 9.03614
31 5INJ TRP 9.03614
32 5YJS SAL 9.09091
33 1WB4 SXX 9.63855
34 5E9G GLV 9.63855
35 6G5Q EMZ 9.65909
36 1ZDQ MSM 9.65909
37 4ZXA H8N 9.65909
38 2AGC MYR 9.87654
39 5EJL C2E 10.0806
40 5Y3N 8MF 10.7955
41 2W68 SIA GAL BGC 10.8434
42 1W0O SIA 10.8434
43 3KIF GDL 11.3208
44 1IGW PYR 12.0482
45 3NFZ 3NF 12.5
46 2Q37 3AL 13.0682
47 5EXK 5AD 13.253
48 1UGX GAL MGC 15.0376
49 2XRH NIO 18
50 4RKK GLC GLC GLC GLC GLC GLC 18.0723
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