Receptor
PDB id Resolution Class Description Source Keywords
4HX5 2.19 Å EC: 1.1.1.146 CRYSTAL STRUCTURE OF 11 BETA-HSD1 IN COMPLEX WITH SAR184841 HOMO SAPIENS 11BETA HYDROXYSTEROID DEHYDROGENASE OXIDOREDUCTASE-OXIDORINHIBITOR COMPLEX
Ref.: DISCOVERY OF SAR184841, A POTENT AND LONG-LASTING I OF 11BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1, ACTI PHYSIOPATHOLOGICAL ANIMAL MODEL OF T2D BIOORG.MED.CHEM.LETT. V. 23 2414 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
19V D:301;
A:301;
C:301;
B:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 4 nM
571.756 C33 H45 N7 O2 CC(C)...
NDP C:302;
B:302;
A:302;
D:302;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
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: 19V; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 19V 1 1
Ligand no: 2; Ligand: NDP; Similar ligands found: 172
No: Ligand ECFP6 Tc MDL keys Tc
1 NDP 1 1
2 0WD 0.827273 1
3 NAI 0.803738 0.986842
4 NMN AMP PO4 0.794643 0.948052
5 NPW 0.692308 0.962025
6 NZQ 0.686441 0.987013
7 1DG 0.68 1
8 DG1 0.68 1
9 A2R 0.650943 0.909091
10 A22 0.64486 0.934211
11 TXP 0.644628 0.924051
12 ATR 0.640777 0.894737
13 NA7 0.636364 0.886076
14 XNP 0.620968 0.949367
15 AP0 0.598361 0.948718
16 A2P 0.598039 0.881579
17 NJP 0.574803 0.923077
18 25L 0.550847 0.934211
19 ODP 0.550388 0.936709
20 NAX 0.544 0.949367
21 25A 0.53913 0.921053
22 80F 0.537879 0.914634
23 2AM 0.529412 0.87013
24 6V0 0.519685 0.974026
25 NAP 0.514493 0.922078
26 7L1 0.507143 0.763441
27 EAD 0.507143 0.949367
28 A2D 0.504673 0.921053
29 TXE 0.503876 0.935897
30 NA0 0.496454 0.910256
31 TXD 0.496124 0.911392
32 SAP 0.495575 0.875
33 AGS 0.495575 0.875
34 P1H 0.493056 0.925926
35 CO7 0.489796 0.791209
36 TAP 0.489362 0.864198
37 PAP 0.482456 0.907895
38 BA3 0.481818 0.921053
39 NAJ PZO 0.478261 0.924051
40 ATP 0.477876 0.921053
41 HEJ 0.477876 0.921053
42 B4P 0.477477 0.921053
43 AP5 0.477477 0.921053
44 ADP 0.477477 0.921053
45 OAD 0.47541 0.897436
46 AR6 0.473684 0.896104
47 AQP 0.473684 0.921053
48 5FA 0.473684 0.921053
49 APR 0.473684 0.896104
50 AN2 0.473214 0.909091
51 3OD 0.467742 0.897436
52 50T 0.464912 0.884615
53 NAJ PYZ 0.464789 0.879518
54 9X8 0.463415 0.851852
55 PO4 PO4 A A A A PO4 0.463415 0.857143
56 V3L 0.461538 0.896104
57 2A5 0.46087 0.85
58 AT4 0.460177 0.886076
59 A1R 0.459016 0.841463
60 4AD 0.459016 0.875
61 ADQ 0.459016 0.897436
62 OVE 0.458716 0.8375
63 OMR 0.458647 0.813953
64 PPS 0.457627 0.811765
65 AD9 0.456897 0.897436
66 CA0 0.45614 0.897436
67 M33 0.45614 0.884615
68 ADJ 0.455882 0.879518
69 A3P 0.455357 0.894737
70 ACP 0.452174 0.897436
71 ENP 0.451613 0.85
72 UP5 0.451128 0.948052
73 SRP 0.45 0.8625
74 ANP 0.449153 0.897436
75 ACQ 0.449153 0.897436
76 PRX 0.448276 0.82716
77 A3R 0.447154 0.841463
78 5AL 0.445378 0.884615
79 7D4 0.443478 0.8375
80 ADX 0.443478 0.811765
81 6YZ 0.438017 0.897436
82 A 0.436364 0.894737
83 AMP 0.436364 0.894737
84 4TC 0.433824 0.924051
85 7D3 0.433628 0.8375
86 DCA 0.433566 0.788889
87 ETB 0.433566 0.797753
88 BIS 0.433071 0.864198
89 1ZZ 0.433071 0.802326
90 00A 0.432 0.864198
91 ATF 0.429752 0.886076
92 DQV 0.428571 0.934211
93 0T1 0.427586 0.788889
94 5SV 0.427419 0.788235
95 8QN 0.427419 0.884615
96 3AM 0.427273 0.857143
97 N01 0.426573 0.884615
98 PR8 0.425197 0.811765
99 LAD 0.425197 0.821429
100 WAQ 0.425197 0.841463
101 DTP 0.425 0.8375
102 AMO 0.424 0.886076
103 PAJ 0.424 0.843373
104 APC 0.423729 0.886076
105 UPA 0.423358 0.935897
106 48N 0.422222 0.853659
107 FYA 0.421875 0.860759
108 PTJ 0.421875 0.853659
109 CNA 0.421429 0.910256
110 PUA 0.42069 0.9125
111 DND 0.419118 0.910256
112 NXX 0.419118 0.910256
113 AV2 0.418033 0.848101
114 COA 0.417808 0.788889
115 3UK 0.417323 0.897436
116 OOB 0.416 0.909091
117 IVC 0.415584 0.78022
118 DAT 0.415254 0.8375
119 NDO 0.414966 0.897436
120 139 0.414286 0.901235
121 B5V 0.414062 0.886076
122 T99 0.413223 0.886076
123 TAT 0.413223 0.886076
124 3AT 0.413223 0.896104
125 YLB 0.413043 0.784091
126 62F 0.4125 0.823529
127 ABM 0.412281 0.848101
128 B5M 0.412214 0.875
129 YAP 0.412214 0.875
130 YLP 0.411765 0.784091
131 NB8 0.410853 0.853659
132 ME8 0.410853 0.802326
133 SON 0.410256 0.886076
134 DLL 0.409449 0.909091
135 AHX 0.409449 0.853659
136 CAO 0.409396 0.763441
137 30N 0.409396 0.72449
138 AMX 0.409396 0.797753
139 COS 0.409396 0.771739
140 7D5 0.409091 0.8125
141 4UW 0.408759 0.9125
142 F2R 0.408451 0.825581
143 APX 0.407692 0.841463
144 SRA 0.40708 0.85
145 CMX 0.406667 0.788889
146 SCO 0.406667 0.788889
147 TYM 0.405797 0.886076
148 COD 0.405594 0.777778
149 CA6 0.405229 0.70297
150 OXK 0.405229 0.771739
151 AP2 0.405172 0.886076
152 A12 0.405172 0.886076
153 9SN 0.40458 0.853659
154 LAQ 0.404412 0.802326
155 T5A 0.404255 0.914634
156 FAM 0.403974 0.771739
157 ACO 0.403974 0.763441
158 FCX 0.403974 0.763441
159 VO4 ADP 0.403226 0.860759
160 ADP VO4 0.403226 0.860759
161 YLC 0.402878 0.823529
162 1VU 0.402597 0.763441
163 B5Y 0.401515 0.875
164 FA5 0.401515 0.886076
165 HAX 0.401316 0.771739
166 AR6 AR6 0.4 0.871795
167 CAJ 0.4 0.771739
168 AFH 0.4 0.843373
169 APU 0.4 0.923077
170 A U 0.4 0.898734
171 TXA 0.4 0.886076
172 4UU 0.4 0.948052
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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