UCSF

ZINC40914108

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 33 Yes

Popular Name: 2-[(5R,7S)-3-[4-(4-amino-7,7-dimethyl-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-adamantyl]acetic 2-[(5R,7S)-3-[4-(4-amino-7,7-dim…

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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) 4.16 9.5 -53.7 2 7 -1 114 445.543 4 ↓
Lo Low (pH 4.5-6) 4.16 7.52 -12.65 3 7 0 111 446.551 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 120 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DGAT1_HUMAN O75907 Diacylglycerol O-acyltransferase 1, Human 120 0.29 Binding ≤ 1μM
DGAT1_HUMAN O75907 Diacylglycerol O-acyltransferase 1, Human 120 0.29 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% )