UCSF

ZINC04534209

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 4-(1-carbamoyl-2-phenyl-ethyl)amino-3-[2-[3-(1H-indol-3-yl)-2-tert-butoxycarbonylamino-propanoyl]ami 4-(1-carbamoyl-2-phenyl-ethyl)am…

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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 7.48 -63.4 7 14 -1 225 695.819 19 ↓
Lo Low (pH 4.5-6) 3.56 5.5 -28.69 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
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 25 0.22 Binding ≤ 1μM
GASR_RAT P30553 Cholecystokinin B Receptor, Rat 25 0.22 Binding ≤ 1μM
CCKAR_HUMAN P32238 Cholecystokinin A Receptor, Human 1800 0.16 Binding ≤ 10μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 1800 0.16 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

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.