UCSF

ZINC00586243

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 31 Yes

Popular Name: LS-81433 LS-81433

Find On: PubMed — Wikipedia — Google

CAS Number: 103420-77-5

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) 3.34 -3.21 -18.79 2 6 0 77 408.461 3 ↓

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 8 0.37 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3700 0.25 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 25 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 0.3 0.43 Binding ≤ 1μM
GASR_RAT P30553 Cholecystokinin B Receptor, Rat 342 0.29 Binding ≤ 1μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 0.3 0.43 Binding ≤ 10μM
GASR_MOUSE P56481 Cholecystokinin B Receptor, Mouse 3700 0.25 Binding ≤ 10μM
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 3700 0.25 Binding ≤ 10μM
GASR_RAT P30553 Cholecystokinin B Receptor, Rat 342 0.29 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 25.4 0.34 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% )