UCSF

ZINC00897408

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2004 29 Yes

Popular Name: BICALUTAMIDE BICALUTAMIDE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 113299-38-0 , 113299-40-4 , 1185035-71-5 , 90357-06-5 , [90357-06-5]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 2.15 4.04 -16.77 2 6 0 107 430.379 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 9.28e-03 g/l DrugBank-approved
Target Androgen Receptor, P450 Selleck Chemicals
mechanism Antiandrogen IBScreen Bioactives
biological_use Antiandrogen investigated for the treatment of advanced prostate cancer IBScreen Bioactives
mechanism Antiandrogen IBScreen Bioactives
Therapy antineoplastic SMDC Iconix
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP02002b NIH Clinical Collection via PubChem
mechanism Prevent the action of androgens by blocking the receptors for androgens on the cells of tissues, for example, the cells of the prostate gland IBScreen Bioactives
Indications prostate cancer KeyOrganics Bioactives
Indications prostate cancer, hirsutism KeyOrganics Bioactives
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP02002b NIH Clinical Collection via PubChem

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 365 0.31 Binding ≤ 10μM
ANDR-4-E Androgen Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 670 0.30 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 7200 0.25 Binding ≤ 10μM
Q5EM59-1-E Androgen Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 940 0.29 Binding ≤ 10μM
ANDR-3-E Androgen Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 890 0.29 Functional ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1819 0.28 Functional ≤ 10μM
Z80243-1-O MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 173 0.33 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 1000 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q5EM59_BOVIN Q5EM59 Androgen Receptor, Bovin 940 0.29 Binding ≤ 1μM
ANDR_MOUSE P19091 Androgen Receptor, Mouse 670 0.30 Binding ≤ 1μM
ANDR_RAT P15207 Androgen Receptor, Rat 365 0.31 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 117 0.33 Binding ≤ 1μM
ANDR_RAT P15207 Androgen Receptor, Rat 365 0.31 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 117 0.33 Binding ≤ 10μM
Q5EM59_BOVIN Q5EM59 Androgen Receptor, Bovin 940 0.29 Binding ≤ 10μM
ANDR_MOUSE P19091 Androgen Receptor, Mouse 670 0.30 Binding ≤ 10μM
PRGR_RABIT P06186 Progesterone Receptor, Rabit 5600 0.25 Binding ≤ 10μM
PRGR_RAT Q63449 Progesterone Receptor, Rat 7200 0.25 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 140 0.33 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 1000 0.29 Functional ≤ 10μM
Z80243 Z80243 MDA-MB-453 (Breast Adenocarcinoma Cells) 173 0.33 Functional ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 1819 0.28 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% )