UCSF

ZINC27640470

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 18th, 2009 42 No

Popular Name: 4-[[(1R)-2-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1S,2S)-2-methylcyclohexoxy]carbonylamino]propanoyl 4-[[(1R)-2-[[(2R)-3-(1H-indol-3-…

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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) 4.06 10.78 -55.7 4 10 -1 152 575.686 13 ↓
Lo Low (pH 4.5-6) 4.06 9.66 -19.71 5 10 0 150 576.694 13 ↓

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 1810 0.19 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GASR_MOUSE P56481 Cholecystokinin B Receptor, Mouse 3.9 0.28 Binding ≤ 1μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 1810 0.19 Binding ≤ 10μM
GASR_MOUSE P56481 Cholecystokinin B Receptor, Mouse 3.9 0.28 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% )