UCSF

ZINC64548805

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 33 Yes

Popular Name: 3-[4-(o-tolyl)phenyl]-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-1-yl]propan-1-one 3-[4-(o-tolyl)phenyl]-1-[(2S)-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) 5.93 15.39 -14.52 1 4 0 49 435.571 6 ↓
Lo Low (pH 4.5-6) 5.93 15.89 -33.99 2 4 1 50 436.579 6 ↓

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 352 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 352 0.27 Binding ≤ 1μM
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 352 0.27 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.