Receptor
PDB id Resolution Class Description Source Keywords
3CH6 2.35 Å EC: 1.1.1.146 CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E COMPLEXED WITH (3,3-DIMETHYLPIPERIDIN-1-YL)(6-(3-FLUORO-4- M ETHYLPHENYL)PYRIDIN-2-YL)METHANONE HOMO SAPIENS 11B-HSD1 SDR DEHYDROGENASE HYDROXYSTEROID INHIBITOR OXIDOREDUCTASE
Ref.: PYRIDINE AMIDES AS POTENT AND SELECTIVE INHIBITORS 11BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 BIOORG.MED.CHEM.LETT. V. 18 3168 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
311 A:601;
B:602;
D:603;
E:604;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 0.1 nM
326.408 C20 H23 F N2 O Cc1cc...
NAP A:501;
B:502;
D:503;
E:504;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CH6 2.35 Å EC: 1.1.1.146 CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E COMPLEXED WITH (3,3-DIMETHYLPIPERIDIN-1-YL)(6-(3-FLUORO-4- M ETHYLPHENYL)PYRIDIN-2-YL)METHANONE HOMO SAPIENS 11B-HSD1 SDR DEHYDROGENASE HYDROXYSTEROID INHIBITOR OXIDOREDUCTASE
Ref.: PYRIDINE AMIDES AS POTENT AND SELECTIVE INHIBITORS 11BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 BIOORG.MED.CHEM.LETT. V. 18 3168 2008
Members (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2ILT Ki = 7 nM NN1 C21 H27 Cl F N O4 S CC(C)(C(=O....
2 4IJU ic50 = 5.1 nM 1EO C19 H18 F N3 O2 c1ccc(c(c1....
3 3PDJ ic50 = 14 nM 3PJ C28 H33 F3 N2 O3 C[C@](c1cc....
4 3CZR ic50 = 3 nM 3CZ C21 H27 N3 O4 S C[C@@H]1C[....
5 5PGY ic50 = 3 nM 8KG C21 H27 N O3 c1ccc(cc1)....
6 3HFG ic50 = 10 nM 17R C20 H19 F4 N5 O2 S C[C@@H]1C[....
7 1XU7 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 2BEL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 5PGW ic50 = 0.7 nM 8KA C27 H30 F N O3 c1cc(ccc1c....
10 4C7J ic50 = 9.9 nM 4YQ C19 H26 N2 O4 S C1CC1c2c(s....
11 3H6K ic50 = 26 nM 33T C19 H18 Cl F4 N3 O3 S C[C@@H]1C[....
12 4IJW ic50 = 1.6 nM 1EQ C18 H16 Cl N3 c1cc(c2nnc....
13 4C7K ic50 = 43 nM DZL C20 H28 N2 O3 S CCc1nc(c(s....
14 5PGV ic50 = 2 nM 8K7 C22 H28 F N O3 COC12C[C@H....
15 4BB5 ic50 = 21 nM HD2 C24 H34 N4 O3 c1c(c(nc(n....
16 1XU9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
17 3BZU ic50 = 14 nM A21 C13 H12 F4 N2 O S C[C@@H](c1....
18 3FRJ ic50 = 167 nM A49 C23 H30 F3 N3 O3 C[C@](c1cc....
19 3CH6 ic50 = 0.1 nM 311 C20 H23 F N2 O Cc1ccc(cc1....
20 5PGU ic50 = 1 nM 8K4 C22 H28 F N O2 COC1CN(C1)....
21 4IJV ic50 = 0.7 nM 1EN C21 H15 Cl F N3 O c1ccc(c(c1....
22 4HX5 ic50 = 4 nM 19V C33 H45 N7 O2 CC(C)(C)N1....
23 5PGX ic50 = 3 nM 8KD C22 H29 N O3 c1ccc(cc1)....
24 3TFQ ic50 = 12 nM 07M C16 H12 N4 O2 S c1cc(c(nc1....
25 4K1L ic50 = 0.031 uM SFF C13 H22 N2 O3 S C1CCC(CC1)....
26 2RBE Ki = 17 nM ZMG C12 H13 F N2 O S CC(C)[C@@H....
27 3D4N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2ILT Ki = 7 nM NN1 C21 H27 Cl F N O4 S CC(C)(C(=O....
2 4IJU ic50 = 5.1 nM 1EO C19 H18 F N3 O2 c1ccc(c(c1....
3 3PDJ ic50 = 14 nM 3PJ C28 H33 F3 N2 O3 C[C@](c1cc....
4 3CZR ic50 = 3 nM 3CZ C21 H27 N3 O4 S C[C@@H]1C[....
5 5PGY ic50 = 3 nM 8KG C21 H27 N O3 c1ccc(cc1)....
6 3HFG ic50 = 10 nM 17R C20 H19 F4 N5 O2 S C[C@@H]1C[....
7 1XU7 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 2BEL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 5PGW ic50 = 0.7 nM 8KA C27 H30 F N O3 c1cc(ccc1c....
10 4C7J ic50 = 9.9 nM 4YQ C19 H26 N2 O4 S C1CC1c2c(s....
11 3H6K ic50 = 26 nM 33T C19 H18 Cl F4 N3 O3 S C[C@@H]1C[....
12 4IJW ic50 = 1.6 nM 1EQ C18 H16 Cl N3 c1cc(c2nnc....
13 4C7K ic50 = 43 nM DZL C20 H28 N2 O3 S CCc1nc(c(s....
14 5PGV ic50 = 2 nM 8K7 C22 H28 F N O3 COC12C[C@H....
15 4BB5 ic50 = 21 nM HD2 C24 H34 N4 O3 c1c(c(nc(n....
16 1XU9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
17 3BZU ic50 = 14 nM A21 C13 H12 F4 N2 O S C[C@@H](c1....
18 3FRJ ic50 = 167 nM A49 C23 H30 F3 N3 O3 C[C@](c1cc....
19 3CH6 ic50 = 0.1 nM 311 C20 H23 F N2 O Cc1ccc(cc1....
20 5PGU ic50 = 1 nM 8K4 C22 H28 F N O2 COC1CN(C1)....
21 4IJV ic50 = 0.7 nM 1EN C21 H15 Cl F N3 O c1ccc(c(c1....
22 4HX5 ic50 = 4 nM 19V C33 H45 N7 O2 CC(C)(C)N1....
23 5PGX ic50 = 3 nM 8KD C22 H29 N O3 c1ccc(cc1)....
24 3TFQ ic50 = 12 nM 07M C16 H12 N4 O2 S c1cc(c(nc1....
25 4K1L ic50 = 0.031 uM SFF C13 H22 N2 O3 S C1CCC(CC1)....
26 2RBE Ki = 17 nM ZMG C12 H13 F N2 O S CC(C)[C@@H....
27 3D4N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 4K26 ic50 = 1.22 uM SFF C13 H22 N2 O3 S C1CCC(CC1)....
29 1Y5M - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
30 3G49 Ki = 287 nM 3G4 C18 H22 Cl N3 O3 S CCN(CC)C(=....
31 3DWF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 3LZ6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
33 1XSE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2ILT Ki = 7 nM NN1 C21 H27 Cl F N O4 S CC(C)(C(=O....
2 4IJU ic50 = 5.1 nM 1EO C19 H18 F N3 O2 c1ccc(c(c1....
3 3PDJ ic50 = 14 nM 3PJ C28 H33 F3 N2 O3 C[C@](c1cc....
4 3CZR ic50 = 3 nM 3CZ C21 H27 N3 O4 S C[C@@H]1C[....
5 5PGY ic50 = 3 nM 8KG C21 H27 N O3 c1ccc(cc1)....
6 3HFG ic50 = 10 nM 17R C20 H19 F4 N5 O2 S C[C@@H]1C[....
7 1XU7 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 2BEL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 5PGW ic50 = 0.7 nM 8KA C27 H30 F N O3 c1cc(ccc1c....
10 4C7J ic50 = 9.9 nM 4YQ C19 H26 N2 O4 S C1CC1c2c(s....
11 3H6K ic50 = 26 nM 33T C19 H18 Cl F4 N3 O3 S C[C@@H]1C[....
12 4IJW ic50 = 1.6 nM 1EQ C18 H16 Cl N3 c1cc(c2nnc....
13 4C7K ic50 = 43 nM DZL C20 H28 N2 O3 S CCc1nc(c(s....
14 5PGV ic50 = 2 nM 8K7 C22 H28 F N O3 COC12C[C@H....
15 4BB5 ic50 = 21 nM HD2 C24 H34 N4 O3 c1c(c(nc(n....
16 1XU9 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
17 3BZU ic50 = 14 nM A21 C13 H12 F4 N2 O S C[C@@H](c1....
18 3FRJ ic50 = 167 nM A49 C23 H30 F3 N3 O3 C[C@](c1cc....
19 3CH6 ic50 = 0.1 nM 311 C20 H23 F N2 O Cc1ccc(cc1....
20 5PGU ic50 = 1 nM 8K4 C22 H28 F N O2 COC1CN(C1)....
21 4IJV ic50 = 0.7 nM 1EN C21 H15 Cl F N3 O c1ccc(c(c1....
22 4HX5 ic50 = 4 nM 19V C33 H45 N7 O2 CC(C)(C)N1....
23 5PGX ic50 = 3 nM 8KD C22 H29 N O3 c1ccc(cc1)....
24 3TFQ ic50 = 12 nM 07M C16 H12 N4 O2 S c1cc(c(nc1....
25 4K1L ic50 = 0.031 uM SFF C13 H22 N2 O3 S C1CCC(CC1)....
26 2RBE Ki = 17 nM ZMG C12 H13 F N2 O S CC(C)[C@@H....
27 3D4N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 4K26 ic50 = 1.22 uM SFF C13 H22 N2 O3 S C1CCC(CC1)....
29 1Y5M - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
30 3G49 Ki = 287 nM 3G4 C18 H22 Cl N3 O3 S CCN(CC)C(=....
31 3DWF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 3LZ6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
33 1XSE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 311; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 311 1 1
Ligand no: 2; Ligand: NAP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CH6; Ligand: 311; Similar sites found with APoc: 11
This union binding pocket(no: 1) in the query (biounit: 3ch6.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
1 3D3W NAP 29.0984
2 1NFQ NAI 32.6923
3 3SJU NDP 32.8671
4 3OID NDP 32.9457
5 1E3W NAD 33.3333
6 5OJI NAP 35
7 5OJI ISN 35
8 1Z6Z NAP 35.461
9 1AE1 NAP 38.0952
10 2JAP NDP 40.4858
11 2ZAT NAP 41.5385
Pocket No.: 2; Query (leader) PDB : 3CH6; Ligand: NAP; Similar sites found with APoc: 11
This union binding pocket(no: 2) in the query (biounit: 3ch6.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
1 3D3W NAP 29.0984
2 1NFQ NAI 32.6923
3 3SJU NDP 32.8671
4 3OID NDP 32.9457
5 1E3W NAD 33.3333
6 5OJI NAP 35
7 5OJI ISN 35
8 1Z6Z NAP 35.461
9 1AE1 NAP 38.0952
10 2JAP NDP 40.4858
11 2ZAT NAP 41.5385
Pocket No.: 3; Query (leader) PDB : 3CH6; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3ch6.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3CH6; Ligand: 311; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3ch6.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3CH6; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3ch6.bio2) has 106 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3CH6; Ligand: 311; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3ch6.bio2) has 106 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3CH6; Ligand: 311; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3ch6.bio2) has 58 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3CH6; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3ch6.bio2) has 58 residues
No: Leader PDB Ligand Sequence Similarity
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