UCSF

ZINC01530690

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 28 Yes

Popular Name: {2-[4-(1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}dimethylamine {2-[4-(1,2-diphenylbut-1-en-1-yl…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 10540-29-1 , 54965-24-1 , 7728-73-6 , 77516-49-5

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) 6.06 15.81 -36.6 1 2 1 14 372.532 8 ↓
Hi High (pH 8-9.5) 6.06 13.36 -4.73 0 2 0 12 371.524 8 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
MP 97 - 98 Enamine Building Blocks
MP 97...98 Enamine Building Blocks
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : MZ-3027; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: MZ-3027; SUPPLIER_COMMENTS: WHITE POWDER NIH Clinical Collection via PubChem
PUBCHEM_PATENT_ID WO2000025767A2 IBM Patent Data

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 11 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 11 0.40 Functional ≤ 10μM

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