UCSF

ZINC02170331

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 12th, 2004 17 No

Popular Name: 4-Chlorobenzil 4-Chlorobenzil

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CAS Number: 22711-23-5

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) 3.29 1.79 -6.01 0 2 0 34 244.677 3 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 66-67? Alfa-Aesar
Melting_Point 66-67° Alfa-Aesar

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 5 0.68 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 30 0.62 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 47.4 0.60 Binding ≤ 1μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 1.7 0.72 Binding ≤ 1μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 169 0.56 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 47.4 0.60 Binding ≤ 10μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 1.7 0.72 Binding ≤ 10μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 169 0.56 Binding ≤ 10μM

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