UCSF

ZINC01681616

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Substance Information

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

Popular Name: 4-Chloroisatin 4-Chloroisatin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 6344-05-4 , [6344-05-4]

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) 1.46 -0.96 -11.39 1 3 0 50 181.578 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 255 - 257 Enamine Building Blocks
MP 255...257 Enamine Building Blocks
MP 256-258° Oakwood Chemical
MP 258 TCI
MP 258 °C Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-1-E Carboxylesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 8250 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 8250 0.59 Binding ≤ 10μM

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