UCSF

ZINC13732955

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 33 Yes

Popular Name: methyl 3-((N-(2,5-diaza-2-methyl-3-oxo-6-phenylbicyclo[5.4.0]undeca-1(7),5,8,10-tetraen-4-yl)carbamoyl)amino)benzoate methyl 3-((N-(2,5-diaza-2-methyl…

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CAS Number: 1796916-18-1

Other Names:

MFCD26794013

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) 3.34 8.28 -21.9 2 8 0 100 442.475 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCKAR-1-E Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.25 Binding ≤ 10μM
CCKAR-1-E Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.25 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.34 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GASR_MOUSE P56481 Cholecystokinin B Receptor, Mouse 8 0.34 Binding ≤ 1μM
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 8 0.34 Binding ≤ 1μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 1200 0.25 Binding ≤ 10μM
GASR_MOUSE P56481 Cholecystokinin B Receptor, Mouse 8 0.34 Binding ≤ 10μM
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 8 0.34 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% )