tetrahydrodeoxycorticosterone   Click here for help

GtoPdb Ligand ID: 4321

PDB Ligand
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 57.53
Molecular weight 334.25
XLogP 5.06
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OCC(=O)C1CCC2C1(C)CCC1C2CCC2C1(C)CCC(C2)O
Isomeric SMILES OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O
InChI InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1
InChI Key CYKYBWRSLLXBOW-GDYGHMJCSA-N
Natural/Endogenous Targets
Target
GABAA receptor α1 subunit
GABAA receptor α2 subunit
GABAA receptor α3 subunit
GABAA receptor α4 subunit
GABAA receptor α5 subunit
GABAA receptor α6 subunit
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
GABAA receptor α1 subunit Ligand is endogenous in the given species Hs Allosteric modulator Potentiation - - -
GABAA receptor α2 subunit Ligand is endogenous in the given species Hs Allosteric modulator Potentiation - - -
GABAA receptor α3 subunit Ligand is endogenous in the given species Hs Allosteric modulator Potentiation - - -
GABAA receptor α4 subunit Ligand is endogenous in the given species Hs Allosteric modulator Potentiation - - -
GABAA receptor α5 subunit Ligand is endogenous in the given species Hs Allosteric modulator Potentiation - - -
GABAA receptor α6 subunit Ligand is endogenous in the given species Hs Allosteric modulator Potentiation - - -