UCSF

ZINC02510245

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 18 No

Popular Name: 1-(4-chlorophenyl)-2-(4-methylphenyl)ethane-1,2-dione 1-(4-chlorophenyl)-2-(4-methylph…

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CAS Numbers: 86508-29-4 , [86508-29-4]

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) 3.73 2.11 -5.81 0 2 0 34 258.704 3 ↓

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 160 0.53 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 23 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 158.489319 0.53 Binding ≤ 1μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 16.2 0.61 Binding ≤ 1μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 22.8 0.59 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 158.489319 0.53 Binding ≤ 10μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 16.2 0.61 Binding ≤ 10μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 22.8 0.59 Binding ≤ 10μM

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

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