UCSF

ZINC02013702

Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 33 Yes

CAS Number: 133040-77-4

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) 6.33 14.73 -13.58 1 5 0 60 502.412 6

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.34 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 81 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GASR_MOUSE P56481 Cholecystokinin B Receptor, Mouse 9.3 0.34 Binding ≤ 1μM
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 160 0.29 Binding ≤ 1μM
GASR_MOUSE P56481 Cholecystokinin B Receptor, Mouse 9.3 0.34 Binding ≤ 10μM
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 160 0.29 Binding ≤ 10μM
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 81 0.30 Functional ≤ 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% )

No pre-computed analogs available. Try a structural similarity search.