UCSF

ZINC00132537

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 14 Yes

CAS Numbers: 27761-02-0 , [27761-02-0]

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) 2.07 -1.74 -7.55 1 2 0 37 224.306 3

Vendor Notes

Note Type Comments Provided By
Melting_Point 104-107? Alfa-Aesar
Melting_Point 104-107° Alfa-Aesar
MP 109 TCI
MP 109 - 111 Enamine Building Blocks
MP 109...111 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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 4540 0.53 Binding ≤ 10μM
EST2-5-E Carboxylesterase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 5610 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 1660 0.58 Binding ≤ 10μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 5610 0.53 Binding ≤ 10μM

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

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