UCSF

ZINC00050751

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 28th, 2005 13 No

Popular Name: 1-Methyl-4-(2-nitroprop-1-en-1-yl)benzene 1-Methyl-4-(2-nitroprop-1-en-1-y…

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CAS Numbers: 29816-55-5 , 52287-56-6

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) 3.38 2.67 -5.72 0 3 0 45 177.203 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 51-53° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 7800 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 7800 0.55 Functional ≤ 10μM

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