Receptor
PDB id Resolution Class Description Source Keywords
1HDC 2.2 Å EC: 1.1.1.53 MECHANISM OF INHIBITION OF 3ALPHA,20BETA-HYDROXYSTEROID DEHYDROGENASE BY A LICORICE-DERIVED STEROIDAL INHIBITOR STREPTOMYCES EXFOLIATUS OXIDOREDUCTASE
Ref.: MECHANISM OF INHIBITION OF 3 ALPHA, 20 BETA-HYDROXYSTEROID DEHYDROGENASE BY A LICORICE-DERIVED STEROIDAL INHIBITOR. STRUCTURE V. 2 973 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CBO A:301;
B:301;
C:301;
D:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 1 uM
570.757 C34 H50 O7 CC1([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1HDC 2.2 Å EC: 1.1.1.53 MECHANISM OF INHIBITION OF 3ALPHA,20BETA-HYDROXYSTEROID DEHYDROGENASE BY A LICORICE-DERIVED STEROIDAL INHIBITOR STREPTOMYCES EXFOLIATUS OXIDOREDUCTASE
Ref.: MECHANISM OF INHIBITION OF 3 ALPHA, 20 BETA-HYDROXYSTEROID DEHYDROGENASE BY A LICORICE-DERIVED STEROIDAL INHIBITOR. STRUCTURE V. 2 973 1994
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1HDC Ki = 1 uM CBO C34 H50 O7 CC1([C@@H]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1HDC Ki = 1 uM CBO C34 H50 O7 CC1([C@@H]....
50% Homology Family (89)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 1E6W - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1VL8 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 3A28 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 1X7G - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 2RH4 Ki = 15 uM EMO C15 H10 O5 Cc1cc2c(c(....
6 2RHR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 3RI3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
8 2RHC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 1Q7B Kd = 3.5 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 1Q7C - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
11 1GEG - GLC C6 H12 O6 C([C@@H]1[....
12 3VZS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 4N5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 4QEC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 4QED - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 3AY6 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 3AUU - BGC C6 H12 O6 C([C@@H]1[....
18 3AUT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
19 4BNT ic50 = 137.69 uM 36E C8 H5 F3 N2 c1ccc2c(c1....
20 4BNY ic50 = 0.08 uM 36I C16 H15 N3 O S c1ccc(cc1)....
21 4BNV ic50 = 0.03 uM Q7U C15 H13 Cl N4 O Cn1c2ccccc....
22 4BO1 ic50 = 0.05 uM NKH C18 H15 Cl N2 O3 COc1cc(c(c....
23 4AG3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
24 4BO2 ic50 = 0.05 uM 36K C17 H18 N4 O2 CCn1c2cccc....
25 4BNX ic50 = 0.02 uM O74 C20 H14 Cl N3 O c1ccc2c(c1....
26 4BNU ic50 = 0.02 uM 9KQ C16 H11 N5 c1ccc(cc1)....
27 4BO3 ic50 = 0.3 uM U98 C12 H10 F3 N3 O2 S c1cc(cc(c1....
28 4NBT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
29 1H5Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 1IPE - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
31 1IPF - TNE C8 H13 N O CN1[C@H]2C....
32 1U7T Ki = 425 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 1NFF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 1NFR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
35 1XKQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
36 2ZAT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
37 1O5I - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 2ZTL - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 2ZTU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 2ZTM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 5EN4 Ki = 64 nM 5Q6 C18 H12 F N O4 c1cc(c(c(c....
42 5L7T Ki = 26 nM 6QJ C19 H14 F N O3 Cc1cc(ccc1....
43 5L7W Ki = 11 nM 6QU C18 H11 F2 N O4 c1cc(c(c(c....
44 5ICM - GLC C6 H12 O6 C([C@@H]1[....
45 5JS6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 5JSF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 1ZK4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
48 1ZK0 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
49 1ZJZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50 1ZJY - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
51 3LQF - MRY C4 H10 O4 C([C@H]([C....
52 2WDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
53 4NBW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
54 1DOH Ki = 2.4 nM NID C9 H5 N O3 c1cc2c(c(c....
55 4GH5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 1CYD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
57 1RWB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
58 1G6K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 1GEE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
60 5EPO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
61 4URE - 1PS C8 H11 N O3 S c1cc[n+](c....
62 4URF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
63 4KWI - 1TJ C19 H12 O5 Cc1cc2c(c(....
64 4FN4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
65 2CFC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
66 3ICC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
67 1UAY - ADN C10 H13 N5 O4 c1nc(c2c(n....
68 2B4Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
69 1IY8 Ki = 23.8 mM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70 4CR7 - MAN C6 H12 O6 C([C@@H]1[....
71 5ITV - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
72 1AHI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
73 1FMC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
74 5B4T - 3HR C4 H8 O3 C[C@H](CC(....
75 5FFF ic50 = 425 uM 5XC C8 H6 O3 c1cc2c(cc1....
76 3O03 - GCO C6 H12 O7 C([C@H]([C....
77 2DTX - BMA C6 H12 O6 C([C@@H]1[....
78 5FEU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
79 2AG5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
80 1JA9 Ki = 420 nM PYQ C11 H11 N O c1cc2c3c(c....
81 1AE1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
82 1PR9 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 1WNT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
84 2BGM - NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
85 2GDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
86 1UZN Kd = 11.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
87 1HDC Ki = 1 uM CBO C34 H50 O7 CC1([C@@H]....
88 3QWI ic50 = 2.8 uM CUE C15 H8 O5 c1cc2c(cc1....
89 1XHL - TNE C8 H13 N O CN1[C@H]2C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CBO; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CBO 1 1
2 CBW 0.65625 0.928571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1HDC; Ligand: CBO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1hdc.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1HDC; Ligand: CBO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1hdc.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1HDC; Ligand: CBO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1hdc.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1HDC; Ligand: CBO; Similar sites found: 33
This union binding pocket(no: 4) in the query (biounit: 1hdc.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KFF ZBT 0.02456 0.40265 None
2 3KFF XBT 0.02456 0.40265 None
3 5INJ TRP 0.01908 0.41031 2.3622
4 2C29 DQH 0.007517 0.40769 3.14961
5 3SAO DBH 0.03265 0.40113 3.75
6 4RL0 3S0 0.01057 0.41686 4.13223
7 1W2D ADP 0.0145 0.40584 6.29921
8 1M6P M6P 0.01894 0.40848 7.23684
9 5OFW 9TW 0.01687 0.41297 7.48031
10 5N53 8NB 0.01943 0.4099 7.48031
11 4M26 AKG 0.02701 0.40252 9.44882
12 4HXY ACA 0.001193 0.43176 13.9269
13 1R6D DAU 0.01789 0.41386 22.4409
14 1R6D NAD 0.01852 0.41386 22.4409
15 3HB5 E2B 0.0001638 0.43955 23.2283
16 4IXW IXW 0.003651 0.43987 32.2835
17 2JAP J01 0.004843 0.43376 36.8421
18 1XSE NDP 0.000008931 0.40299 37.0079
19 4ZU3 4SD 0.001504 0.46577 40.9692
20 5JCJ 6JM 0.003806 0.4442 43.7008
21 5JDI 6JO 0.008498 0.42827 43.7008
22 3BMO AX4 0.02433 0.40223 43.7008
23 4CMI M4V 0.01235 0.40147 43.7008
24 4CME KTZ 0.01871 0.40042 43.7008
25 2AE2 NAP 0.00002512 0.53591 44.0945
26 4OSP 2V4 0.0002611 0.50362 44.8819
27 3AI3 SOL 0.00001094 0.57393 46.063
28 3AFN NAP 0.001872 0.44189 46.124
29 1G0N PHH 0.0004651 0.4789 46.8504
30 1G0N NDP 0.0005581 0.47181 46.8504
31 4D42 W0I 0.002932 0.44945 48.0315
32 4D42 NAP 0.002932 0.44945 48.0315
33 4JP3 CIT 0.00009632 0.505 48.1172
34 5T2U NAP 0.00004324 0.40707 50
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