UCSF

ZINC27707062

Substance Information

In ZINC since Heavy atoms Benign functionality
February 19th, 2009 31 Yes

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) 4.49 8.87 -62.14 2 8 -1 111 434.557 15

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 710 0.28 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 310 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCKAR_HUMAN P32238 Cholecystokinin A Receptor, Human 710 0.28 Binding ≤ 1μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 4.5 0.38 Binding ≤ 1μM
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 310 0.29 Binding ≤ 1μM
CCKAR_HUMAN P32238 Cholecystokinin A Receptor, Human 710 0.28 Binding ≤ 10μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 4.5 0.38 Binding ≤ 10μM
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 310 0.29 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% )