UCSF

ZINC28821842

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 27 Yes

Popular Name: (2S,3S,11bS)-9,10-dimethoxy-3-(3-methoxyphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin- (2S,3S,11bS)-9,10-dimethoxy-3-(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) 2.64 5.42 -53.42 3 5 1 59 369.485 4 ↓
Mid Mid (pH 6-8) 2.64 7.62 -130.67 4 5 2 60 370.493 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic Eukaryotes 5130 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 5130 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1)
Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polyp

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