UCSF

ZINC14967191

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 23 No

Popular Name: 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOT…

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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) 1.46 5.61 -17.63 1 6 0 85 307.309 1 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 8.31e-01 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.50 Binding ≤ 10μM
ANDR-1-E Androgen Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.53 Functional ≤ 10μM
ANDR-1-E Androgen Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.50 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 5.5 0.50 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 5.5 0.50 Binding ≤ 10μM
ANDR_MOUSE P19091 Androgen Receptor, Mouse 2.3 0.53 Functional ≤ 10μM
ANDR_RAT P15207 Androgen Receptor, Rat 6.3 0.50 Functional ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 2.3 0.53 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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