UCSF

ZINC04534207

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 7th, 2005 49 No

Popular Name: Butyloxycarbonyl-tryptophyl-methionyl-aspartyl-phenylalaninamide; EINECS 226-032-7; LS-183963; tert-Butyl L-tryptophyl-L-methionyl-L-alpha-aspartyl-3-phenyl-L-alaninamidoformate Butyloxycarbonyl-tryptophyl-meth…

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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) 3.56 7.5 -66.52 7 14 -1 225 695.819 19 ↓
Lo Low (pH 4.5-6) 3.56 5.52 -29.09 8 14 0 222 696.827 19 ↓

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 1800 0.16 Binding ≤ 10μM
CCKAR-1-E Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.16 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.25 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.22 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.26 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 2600 0.16 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCKAR_MOUSE O08786 Cholecystokinin A Receptor, Mouse 1.8 0.25 Binding ≤ 1μM
GASR_RAT P30553 Cholecystokinin B Receptor, Rat 25 0.22 Binding ≤ 1μM
GASR_MOUSE P56481 Cholecystokinin B Receptor, Mouse 1.8 0.25 Binding ≤ 1μM
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 25 0.22 Binding ≤ 1μM
CCKAR_CAVPO Q63931 Cholecystokinin A Receptor, Guinea Pig 1800 0.16 Binding ≤ 10μM
CCKAR_HUMAN P32238 Cholecystokinin A Receptor, Human 1800 0.16 Binding ≤ 10μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 1800 0.16 Binding ≤ 10μM
CCKAR_MOUSE O08786 Cholecystokinin A Receptor, Mouse 1.8 0.25 Binding ≤ 10μM
GASR_MOUSE P56481 Cholecystokinin B Receptor, Mouse 1.8 0.25 Binding ≤ 10μM
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 25 0.22 Binding ≤ 10μM
GASR_RAT P30553 Cholecystokinin B Receptor, Rat 25 0.22 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 2600 0.16 Functional ≤ 10μM
GASR_RAT P30553 Cholecystokinin B Receptor, Rat 1 0.26 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.