UCSF

ZINC01715654

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 19 Yes

Popular Name: 1-(4-chlorobenzyl)-1H-indole-2,3-dione 1-(4-chlorobenzyl)-1H-indole-2,3…

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 26960-66-7 , [26960-66-7]

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) 3.17 1.23 -12.36 0 3 0 39 271.703 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 163 - 165 Enamine Building Blocks
MP 163...165 Enamine Building Blocks
melting_point 167 - 168 KeyOrganics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
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 25 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 25 0.56 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 25 0.56 Binding ≤ 10μM

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