UCSF

ZINC66074115

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 31 Yes

Popular Name: 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1H-pyrazol-4-yl)-1-piperidyl]pro 1-[(2S)-2-(5,6-dichloro-1H-benzi…

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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) 3.11 10.15 -49.94 3 7 1 82 462.405 5 ↓
Hi High (pH 8-9.5) 3.11 7.92 -16 2 7 0 81 461.397 5 ↓

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 107 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 22 0.35 Binding ≤ 1μM
PCP_MOUSE Q7TMR0 Lysosomal Pro-X Carboxypeptidase, Mouse 107 0.31 Binding ≤ 1μM
PCP_MOUSE Q7TMR0 Lysosomal Pro-X Carboxypeptidase, Mouse 107 0.31 Binding ≤ 10μM
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 22 0.35 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.