UCSF

ZINC72105280

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2012 38 Yes

Popular Name: (2S)-2-Amino-4-((3R)-4-((3-fluorophenyl)(4-fluorophenyl)-methyl)-3-methylpiperazin-1-yl)-1-(isoindolin-2-yl)butane-1,4-dione (2S)-2-Amino-4-((3R)-4-((3-fluor…

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Other Names:

MFCD24848693

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) 4.08 10.98 -46.66 3 6 1 71 519.616 6 ↓
Mid Mid (pH 6-8) 4.08 10.66 -13.73 2 6 0 70 518.608 6 ↓

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 50 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 37 0.27 Binding ≤ 1μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 37 0.27 Binding ≤ 10μM

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

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