UCSF

ZINC04256786

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2005 42 No

Popular Name: 3-[2-[2-amino-3-(1H-indol-3-yl)propanoyl]amino-4-methylsulfanyl-butanoyl]amino-4-(1-carbamoyl-2-phen 3-[2-[2-amino-3-(1H-indol-3-yl)p…

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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) -0.18 -9.72 -90.39 9 12 0 213 596.71 16 ↓

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 4250 0.18 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.29 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GASR_MOUSE P56481 Cholecystokinin B Receptor, Mouse 2.45 0.29 Binding ≤ 1μM
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 19.5 0.26 Binding ≤ 1μM
GASR_RAT P30553 Cholecystokinin B Receptor, Rat 93 0.23 Binding ≤ 1μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 4250 0.18 Binding ≤ 10μM
GASR_MOUSE P56481 Cholecystokinin B Receptor, Mouse 2.45 0.29 Binding ≤ 10μM
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 19.5 0.26 Binding ≤ 10μM
GASR_RAT P30553 Cholecystokinin B Receptor, Rat 93 0.23 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% )