UCSF

ZINC01581468

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 12 Yes

Popular Name: Prop-2-yn-1-yl benzoate Prop-2-yn-1-yl benzoate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 4/5/6750 12:00:00 AM , 6750-04-5 , [6750-04-5]

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) 2.27 6.62 -7.15 0 2 0 26 160.172 3 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 225-226? Alfa-Aesar
Boiling_Point 225-226° Alfa-Aesar

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 5400 0.61 Functional ≤ 10μM
Z81252-7-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other Other 5400 0.61 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 5400 0.61 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 5400 0.61 Functional ≤ 10μM

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