UCSF

ZINC58569428

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 35 No

Popular Name: S-[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-(2,2-dimethylmorpholin-4-yl)-3-hydroxy-10,13-dimethyl-2,3,4 S-[2-[(2S,3S,5S,8R,9S,10S,13S,14…

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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) 4.98 11.24 -7.94 1 5 0 67 505.765 5 ↓
Mid Mid (pH 6-8) 4.98 11.18 -91.51 2 5 0 68 506.773 5 ↓

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 32 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 32 0.30 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 32 0.30 Binding ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.