UCSF

ZINC66066059

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 41 No

Popular Name: 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-methyl-5-[4-[3-(2-pyridyl)-1,2,4-oxa 1-[(2S)-2-(5,6-dichloro-1H-benzi…

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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) 5.35 12.33 -55.78 2 9 1 105 597.571 8 ↓
Lo Low (pH 4.5-6) 5.35 12.89 -94.52 3 9 2 106 598.579 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 19 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PCP_MOUSE Q7TMR0 Lysosomal Pro-X Carboxypeptidase, Mouse 113 0.24 Binding ≤ 1μM
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 15 0.27 Binding ≤ 1μM
PCP_MOUSE Q7TMR0 Lysosomal Pro-X Carboxypeptidase, Mouse 113 0.24 Binding ≤ 10μM
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 15 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.