UCSF

ZINC00058222

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 14 No

Popular Name: Methyl 3-(3,4-dihydroxyphenyl)acrylate Methyl 3-(3,4-dihydroxyphenyl)ac…

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 3843-74-1 , 67667-67-8 , 71835-85-3 , [3843-74-1]

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) 1.56 1.48 -8.47 2 4 0 67 194.186 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 158-161°C Indofine
MP 158.2-161o C Indofine
UniProt Database Links FAEA_ASPAW; FAEB_THIHA; LDB19_YEAST ChEBI
SOLUBILITY Soluble in Ethyl acetate Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 7500 0.51 Functional ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 5800 0.52 Functional ≤ 10μM
Z80418-1-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 9), Other Other 3199 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 7500 0.51 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 5800 0.52 Functional ≤ 10μM
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 3199 0.55 Functional ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.