UCSF

ZINC13798388

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 21 No

Popular Name: (2S)-N-[(1S)-2-amino-1-methyl-2-oxo-ethyl]-1-[(1R,2S)-2-sulfanylcyclopentanecarbonyl]pyrrolidine-2-c (2S)-N-[(1S)-2-amino-1-methyl-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) 0.37 2.57 -16.34 3 6 0 93 313.423 4 ↓
Hi High (pH 8-9.5) 0.37 3.12 -66.95 3 6 -1 93 312.415 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q99MA2-1-E Xaa-Pro Aminopeptidase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.36 Binding ≤ 10μM
XPP1-1-E Xaa-Pro Aminopeptidase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.35 Binding ≤ 10μM
XPP2-1-E Xaa-Pro Aminopeptidase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
XPP1_HUMAN Q9NQW7 Xaa-Pro Aminopeptidase 1, Human 10000 0.33 Binding ≤ 10μM
Q99MA2_RAT Q99MA2 Xaa-Pro Aminopeptidase 2, Rat 3400 0.36 Binding ≤ 10μM
XPP2_HUMAN O43895 Xaa-Pro Aminopeptidase 2, Human 10000 0.33 Binding ≤ 10μM

Rings

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

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