UCSF

ZINC49047453

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 27 Yes

Popular Name: 4-[3-(1-piperidyl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile 4-[3-(1-piperidyl)propyl]-6-[3-(…

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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) 4.26 12.1 -50.39 1 4 1 54 375.418 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATB-2-E Cathepsin B (cluster #2 Of 6), Eukaryotic Eukaryotes 4200 0.28 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.44 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 23 0.40 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 160 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 4 0.44 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 23 0.40 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 160 0.35 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 4200 0.28 Binding ≤ 10μM
CATK_HUMAN P43235 Cathepsin K, Human 4 0.44 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 23 0.40 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 160 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Assembly of collagen fibrils and other multimeric structures
Collagen degradation
Degradation of the extracellular matrix
Endosomal/Vacuolar pathway
MHC class II antigen presentation
Trafficking and processing of endosomal TLR
Voltage gated Potassium channels

Analogs ( Draw Identity 99% 90% 80% 70% )