UCSF

ZINC01538192

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 26 No

Popular Name: 4-(3-(4-Hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile 4-(3-(4-Hydroxybutyl)-4,4-dimeth…

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CAS Numbers: 154992-24-2 , [154992-24-2]

Download: MOL2 SDF SMILES Flexibase

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) 2.41 2.45 -11.43 1 6 0 84 369.343 6 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-4-E Androgen Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 26 0.41 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.32 Binding ≤ 10μM
ANDR-3-E Androgen Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 40 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_RAT P15207 Androgen Receptor, Rat 26 0.41 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 15.9 0.42 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 1000 0.32 Binding ≤ 1μM
ANDR_RAT P15207 Androgen Receptor, Rat 26 0.41 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 15.9 0.42 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 1000 0.32 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 31.1 0.40 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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