UCSF

ZINC05893340

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 18th, 2006 23 Yes

Popular Name: 2-Amino-4-fluoro-5-[(1-methyl-1H-imidazol-2-yl)thio]-N-thiazol-2-ylbenzamide 2-Amino-4-fluoro-5-[(1-methyl-1H…

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CAS Number: 603107-76-2

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) 1.89 6.13 -14.97 3 6 0 86 349.416 4 ↓
Mid Mid (pH 6-8) 1.89 6.59 -35.17 4 6 1 87 350.424 4 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks
ALOGPS_SOLUBILITY 9.98e-02 g/l DrugBank-experimental
purity 95 Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HXK4-1-E Hexokinase Type IV (cluster #1 Of 1), Eukaryotic Eukaryotes 67 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HXK4_HUMAN P35557 Hexokinase Type IV, Human 67.11 0.44 Binding ≤ 1μM
HXK4_HUMAN P35557 Hexokinase Type IV, Human 67.11 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glucose transport
Regulation of gene expression in beta cells
Regulation of Glucokinase by Glucokinase Regulatory Protein

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

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