UCSF

ZINC03789437

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 30 Yes

Popular Name: Lorglumide sodium Lorglumide sodium

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CAS Numbers: 97964-56-2 , 97964-56-2 (acid) , [97964-56-2]

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) 5.43 12.64 -50.35 1 6 -1 90 458.406 14 ↓

Vendor Notes

Note Type Comments Provided By
therap CCK receptor antagonist MicroSource World Drugs
Therapy Potent and selective non-peptide cholecystokinin (CCK) receptor antagonist; orally active SMDC MicroSource

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 2200 0.26 Binding ≤ 10μM
CCKAR-1-E Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4900 0.25 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 129 0.32 Binding ≤ 1μM
CCKAR_HUMAN P32238 Cholecystokinin A Receptor, Human 4900 0.25 Binding ≤ 10μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 129 0.32 Binding ≤ 10μM
GASR_RAT P30553 Cholecystokinin B Receptor, Rat 3000 0.26 Binding ≤ 10μM
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 1900 0.27 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% )

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