UCSF

ZINC66066061

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 38 No

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

Find On: PubMed — Wikipedia — Google

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) 3.88 12.74 -54.37 2 8 1 84 553.518 6 ↓
Lo Low (pH 4.5-6) 3.88 13.21 -101.61 3 8 2 85 554.526 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 7 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PCP_MOUSE Q7TMR0 Lysosomal Pro-X Carboxypeptidase, Mouse 0.8 0.34 Binding ≤ 1μM
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 1.4 0.33 Binding ≤ 1μM
PCP_MOUSE Q7TMR0 Lysosomal Pro-X Carboxypeptidase, Mouse 0.8 0.34 Binding ≤ 10μM
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 1.4 0.33 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.