UCSF

ZINC27980277

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 22nd, 2009 39 No

Popular Name: 1-[(3R,5R,8S,9R,10S,13S,14R,17S)-3-[2-(4-benzoylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7 1-[(3R,5R,8S,9R,10S,13S,14R,17S)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.53 16.89 -12.13 1 3 0 54 522.729 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other Other 55 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 55 0.26 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 55 0.26 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )