UCSF

ZINC40394932

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 6th, 2010 17 Yes

Popular Name: (2S,3S)-2-amino-1-isoindolin-2-yl-3-methyl-pentan-1-one (2S,3S)-2-amino-1-isoindolin-2-y…

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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) 1.14 5.08 -45.44 3 3 1 48 233.335 3 ↓
Hi High (pH 8-9.5) 1.14 4.84 -6.73 2 3 0 46 232.327 3 ↓

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 1320 0.48 Binding ≤ 10μM
DPP9-1-E Dipeptidyl Peptidase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 4300 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP9_HUMAN Q86TI2 Dipeptidyl Peptidase IX, Human 4300 0.44 Binding ≤ 10μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 1300 0.48 Binding ≤ 10μM

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

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