UCSF

ZINC42834699

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 5th, 2010 42 No

Popular Name: 3-[4-[1-(3-ethoxyphenyl)-2-(p-tolyl)imidazole-4-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic 3-[4-[1-(3-ethoxyphenyl)-2-(p-to…

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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) 6.40 17.86 -61.49 0 8 -1 91 559.646 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 0 0.00 Binding ≤ 10μM
CCKAR-1-E Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCKAR_HUMAN P32238 Cholecystokinin A Receptor, Human 0.12 0.33 Binding ≤ 1μM
CCKAR_HUMAN P32238 Cholecystokinin A Receptor, Human 0.12 0.33 Binding ≤ 10μM
CCKAR_HUMAN P32238 Cholecystokinin A Receptor, Human 0.1 0.33 Functional ≤ 10μM
CCKAR_MOUSE O08786 Cholecystokinin A Receptor, Mouse 1.3 0.30 Functional ≤ 10μM
GASR_MOUSE P56481 Cholecystokinin B Receptor, Mouse 0.78 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.