UCSF

ZINC01590056

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 18 No

Popular Name: 4,4'-DIMETHYLBENZIL 4,4'-DIMETHYLBENZIL

Find On: PubMed — Wikipedia — Google

CAS Numbers: 3457-48-5 , [3457-48-5]

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) 3.50 2.57 -7.37 0 2 0 34 238.286 3 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 102-104? Alfa-Aesar
Melting_Point 102-104° Alfa-Aesar
MP 105 TCI
BP 211 / 7 TCI
Purity 95% Fluorochem

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 537 0.49 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 60 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 532 0.49 Binding ≤ 1μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 49.6 0.57 Binding ≤ 1μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 60.4 0.56 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 532 0.49 Binding ≤ 10μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 49.6 0.57 Binding ≤ 10μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 60.4 0.56 Binding ≤ 10μM

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