UCSF

ZINC53313982

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 40 No

Popular Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propa (3S)-4-[[(1S)-2-amino-1-benzyl-2…

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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) 0.34 2.06 -57.44 8 12 -1 217 554.624 16 ↓
Mid Mid (pH 6-8) 0.34 2.36 -80.09 9 12 0 218 555.632 16 ↓
Lo Low (pH 4.5-6) 0.34 0.38 -58.57 10 12 1 216 556.64 16 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 63 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 61 0.25 Binding ≤ 1μM
GASR_HUMAN P32239 Cholecystokinin B Receptor, Human 61 0.25 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

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

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