UCSF

ZINC02169010

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 12th, 2004 13 Yes

Popular Name: 4,7-Dichloroisatin 4,7-Dichloroisatin

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CAS Numbers: 18711-13-2 , [18711-13-2]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 2.09 -1.11 -7.89 1 3 0 50 216.023 0 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 246-249? Alfa-Aesar
Melting_Point 246-249° Alfa-Aesar
MP 252 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem

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 590 0.67 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 590 0.67 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 590 0.67 Binding ≤ 10μM

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