UCSF

ZINC13601711

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 33 Yes

Popular Name: N-[(3R)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-methyl-indole-2-carboxamide N-[(3R)-5-(2-fluorophenyl)-1-met…

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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) 3.52 9.84 -15.41 1 6 0 67 440.478 3 ↓

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 1000 0.25 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCKAR_HUMAN P32238 Cholecystokinin A Receptor, Human 1000 0.25 Binding ≤ 1μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 1.3 0.38 Binding ≤ 1μM
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 1000 0.25 Binding ≤ 1μM
CCKAR_HUMAN P32238 Cholecystokinin A Receptor, Human 1000 0.25 Binding ≤ 10μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 1.3 0.38 Binding ≤ 10μM
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 1000 0.25 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% )