UCSF

ZINC01484617

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2004 38 Yes

Popular Name: 1-[3-(dimethylamino)phenyl]-3-[(3S)-2-keto-1-(2-keto-3,3-dimethyl-butyl)-5-(2-pyridyl)-3H-1,4-benzod 1-[3-(dimethylamino)phenyl]-3-[(…

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) 3.56 9.9 -20.65 2 9 0 107 512.614 7 ↓

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 572 0.23 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 572 0.23 Binding ≤ 1μM
GASR_RAT P30553 Cholecystokinin B Receptor, Rat 1.26 0.33 Binding ≤ 1μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 572 0.23 Binding ≤ 10μM
GASR_RAT P30553 Cholecystokinin B Receptor, Rat 1.26 0.33 Binding ≤ 10μM

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