UCSF

ZINC44430327

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 25th, 2010 39 Yes

Popular Name: (2S,3R)-3-(1-methylcyclopentoxy)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl (2S,3R)-3-(1-methylcyclopentoxy)…

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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) 3.68 14.04 -60.75 3 8 -1 120 530.645 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PYGL-1-E Liver Glycogen Phosphorylase (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.30 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 7230 0.18 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PYGL_HUMAN P06737 Liver Glycogen Phosphorylase, Human 159 0.24 Binding ≤ 1μM
PYGL_HUMAN P06737 Liver Glycogen Phosphorylase, Human 159 0.24 Binding ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 7230 0.18 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Glycogen breakdown (glycogenolysis)
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Xenobiotics

Rings

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

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