UCSF

ZINC04099032

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 29 No

Popular Name: Estramustine Estramustine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 2998-57-4 , [2998-57-4]

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) 4.74 -0.22 -9.11 1 4 0 49 440.411 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.85e-04 g/l DrugBank-approved
therap antineoplastic MicroSource Pharmakon
Patent Database Links EP1611879; EP1854464; EP1881000; EP1889624; EP1905437; EP1905439; EP1938798; EP1967189; EP1977765; EP1982720; US2001020038; US2005002945; US2005049263; US2005101662; US2005124614; US2005130980; US2005137207; US2005187267; US2005256183; US2006014755; US200 ChEBI
UniProt Database Links SG1D1_HUMAN; SG1D2_HUMAN; SG2A1_HUMAN ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 3400 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 3400 0.26 Functional ≤ 10μM

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