UCSF

ZINC56834569

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 29 No

Popular Name: (1R,2E,3aS,3bS,5aR,9aS,9bR,11aR)-1-hydroxy-6,9a,11a-trimethyl-2-(3-pyridylmethylene)-1,3,3a,3b,4,5,5 (1R,2E,3aS,3bS,5aR,9aS,9bR,11aR)…

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Annotations

Vendors

    None

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) 3.54 8.11 -13.05 1 4 0 53 392.543 1 ↓
Lo Low (pH 4.5-6) 3.54 8.57 -37.12 2 4 1 55 393.551 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 62 0.35 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 3600 0.26 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 62 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 62 0.35 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 62 0.35 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 3600 0.26 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 62 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Voltage gated Potassium channels

Rings

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

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