UCSF

ZINC44430346

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 25th, 2010 40 No

Popular Name: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenyl)imidazol-4-yl]-[4-(3-quinolyl)piperazin-1-yl [1-(2,3-dihydro-1,4-benzodioxin-…

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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) 4.68 13.9 -14.26 0 8 0 73 535.579 4 ↓
Lo Low (pH 4.5-6) 4.68 14.33 -38.35 1 8 1 74 536.587 4 ↓

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 0 0.00 Binding ≤ 10μM
CCKAR-1-E Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCKAR_HUMAN P32238 Cholecystokinin A Receptor, Human 0.12 0.35 Binding ≤ 1μM
CCKAR_HUMAN P32238 Cholecystokinin A Receptor, Human 0.12 0.35 Binding ≤ 10μM
CCKAR_HUMAN P32238 Cholecystokinin A Receptor, Human 0.26 0.34 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors

Rings

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

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