UCSF

ZINC03815415

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 20 No

Popular Name: Estradiol Estradiol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 50-28-2 , 57-91-0 , 79037-37-9

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) 3.43 4.82 -4.85 2 2 0 40 272.388 0 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links AB2C_ARATH; AB5C_ARATH; ABCA8_HUMAN; ABCCB_HUMAN; ALDO1_ARATH; ALDO2_ARATH; AMPN_HUMAN; AOXA_HUMAN; APOB_CHICK; CCD80_RAT; CETP_CHICK; CLC2G_MOUSE; COLI_SHEEP; CP191_CARAU; CP191_PIG; CP192_CARAU; CP192_PIG; CP193_PIG; CP19A_ANGJA; CP19A_BOVIN; CP19A_CALJ ChEBI
Patent Database Links EP1438962; EP1522306; EP1524269; EP1535618; EP1547600; EP1570848; EP1598081; EP1640009; EP1671624; EP1685843; EP1698329; EP1715038; EP1731142; EP1759734; EP1795185; EP1808160; EP1810665; EP1820494; EP1829529; EP1834959; EP1867321; EP1872774; EP1878438; EP ChEBI
UniProt Database Links UGAT_BELPE ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.382 0.66 Functional ≤ 10μM

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