UCSF

ZINC64548581

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 43 No

Popular Name: 4-[4-[(2S)-3-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-2-(tert-butoxycarbonylamino)-3-ox 4-[4-[(2S)-3-[(2S)-2-(1H-benzimi…

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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) 6.91 14.5 -68.35 2 10 -1 145 581.649 10 ↓
Hi High (pH 8-9.5) 6.91 14.1 -117.59 1 10 -2 143 580.641 10 ↓

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 849 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 849 0.20 Binding ≤ 1μM
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 849 0.20 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.