UCSF

ZINC27424886

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 32 Yes

Popular Name: 1-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-diazepin-3-yl)-3-(3,4-methylenedioxyphenyl)urea 1-(1-methyl-2-oxo-5-phenyl-2,3-d…

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CAS Number: 1796888-41-9

Other Names:

MFCD26794104

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) 3.08 6.35 -26.37 2 8 0 92 428.448 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 26 0.33 Binding ≤ 1μM
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 26 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Gastrin-CREB signalling pathway via PKC and MAPK
Peptide ligand-binding receptors

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