UCSF

ZINC56834570

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-(pyrimidin-5-ylmethylene)-1,3,3a,3b, (1R,2E,3aS,3bS,5aR,9aS,9bR,11aR)…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

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) 2.66 7.89 -14.76 1 5 0 66 393.531 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 59 0.35 Binding ≤ 10μM
KCNH2-4-E HERG (cluster #4 Of 5), Eukaryotic Eukaryotes 9400 0.24 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 17 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 59 0.35 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 59 0.35 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 9400 0.24 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 17 0.38 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.