UCSF

ZINC04655055

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 21st, 2005 20 No

Popular Name: Hydroxyflutamide Hydroxyflutamide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 52806-53-8 , [52806-53-8]

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) 2.08 3.1 -9.74 2 6 0 95 292.213 4 ↓
Hi High (pH 8-9.5) 3.39 9.26 -58.21 6 8 1 129 493.591 6 ↓

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 2100 0.40 Binding ≤ 10μM
ANDR-3-E Androgen Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 52 0.51 Functional ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2013 0.40 Functional ≤ 10μM
Z80243-1-O MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 26 0.53 Functional ≤ 10μM
Z80453-2-O SC-3 (cluster #2 Of 2), Other Other 52 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 2 0.61 Binding ≤ 1μM
ANDR_RAT P15207 Androgen Receptor, Rat 2100 0.40 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 2 0.61 Binding ≤ 10μM
ANDR_MOUSE P19091 Androgen Receptor, Mouse 52 0.51 Functional ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 15 0.55 Functional ≤ 10μM
Z80243 Z80243 MDA-MB-453 (Breast Adenocarcinoma Cells) 26 0.53 Functional ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 2013 0.40 Functional ≤ 10μM
Z80453 Z80453 SC-3 52 0.51 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% )