UCSF

ZINC40901549

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 29 Yes

Popular Name: cis-4-[4-(4-Amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexaneaceticacid cis-4-[4-(4-Amino-7,7-dimethyl-7…

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CAS Numbers: 701232-20-4 , 701234-65-3 , [701232-20-4]

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) 3.68 8.08 -53.92 2 7 -1 114 393.467 4 ↓
Hi High (pH 8-9.5) 2.53 0.87 -11.58 3 5 0 79 281.352 6 ↓
Lo Low (pH 4.5-6) 3.68 6.1 -13.32 3 7 0 111 394.475 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DGAT1-1-E Diacylglycerol O-acyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DGAT1_RAT Q9ERM3 Diacylglycerol O-acyltransferase 1, Rat 19 0.37 Binding ≤ 1μM
DGAT1_HUMAN O75907 Diacylglycerol O-acyltransferase 1, Human 113 0.34 Binding ≤ 1μM
DGAT1_HUMAN O75907 Diacylglycerol O-acyltransferase 1, Human 113 0.34 Binding ≤ 10μM
DGAT1_RAT Q9ERM3 Diacylglycerol O-acyltransferase 1, Rat 19 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acyl chain remodeling of DAG and TAG
Triglyceride Biosynthesis

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