UCSF

ZINC14949367

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 30 Yes

Popular Name: (2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-isoindolin-2-yl-butane-1,4-dione (2S)-2-amino-4-(6,7-dimethoxy-3,…

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CAS Number: 847928-31-8

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) 1.37 6.77 -48.81 3 7 1 87 410.494 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 150 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 150 0.32 Binding ≤ 1μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 150 0.32 Binding ≤ 10μM

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