UCSF

ZINC27077898

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 12th, 2009 40 No

Popular Name: 1-(3-diethylaminophenyl)-3-[(3R)-1-(3,3-dimethyl-2-oxo-butyl)-2-oxo-5-(2-pyridyl)-3H-1,4-benzodiazep 1-(3-diethylaminophenyl)-3-[(3R)…

Find On: PubMed — Wikipedia — Google

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) 4.31 11.8 -23.09 2 9 0 107 540.668 9 ↓

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 301 0.23 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 301 0.23 Binding ≤ 1μM
GASR_RAT P30553 Cholecystokinin B Receptor, Rat 0.11 0.35 Binding ≤ 1μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 301 0.23 Binding ≤ 10μM
GASR_RAT P30553 Cholecystokinin B Receptor, Rat 0.11 0.35 Binding ≤ 10μM

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