UCSF

ZINC64538994

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 37 Yes

Popular Name: N-[(1S)-2-[(2S)-2-(5-tert-butyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-[(4-phenylphenyl)methyl]et N-[(1S)-2-[(2S)-2-(5-tert-butyl-…

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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) 4.56 11.11 -19.83 3 7 0 98 502.659 8 ↓
Mid Mid (pH 6-8) 4.56 11.7 -34.78 4 7 1 100 503.667 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PCP-1-E Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PCP_MOUSE Q7TMR0 Lysosomal Pro-X Carboxypeptidase, Mouse 15 0.30 Binding ≤ 1μM
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 4 0.32 Binding ≤ 1μM
PCP_MOUSE Q7TMR0 Lysosomal Pro-X Carboxypeptidase, Mouse 15 0.30 Binding ≤ 10μM
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 4 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Intrinsic Pathway

Rings

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

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