UCSF

ZINC36331230

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 46 No

Popular Name: [acetoxy-(acetoxymethyl)-hydroxy-trimethyl-oxo-(3-pyridyl)BLAHyl] [acetoxy-(acetoxymethyl)-hydroxy…

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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) 3.74 12.11 -62.5 4 12 1 179 641.738 11 ↓
Mid Mid (pH 6-8) 3.74 11.79 -20.95 3 12 0 178 640.73 11 ↓
Lo Low (pH 4.5-6) 3.74 12.58 -109.13 5 12 2 180 642.746 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SOAT1-1-E Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 13 0.24 Binding ≤ 1μM
SOAT1_RAT O70536 Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat 13 0.24 Binding ≤ 10μM

Rings

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

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