UCSF

ZINC49066974

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 33 Yes

Popular Name: 2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholinopropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ph 2-[2-chloro-5-[5-methylsulfonyl-…

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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) 2.00 3.46 -18.12 1 8 0 88 515.101 9 ↓
Mid Mid (pH 6-8) 2.00 5.73 -59.13 2 8 1 89 516.109 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 960 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATS_HUMAN P25774 Cathepsin S, Human 960 0.26 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 960 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Assembly of collagen fibrils and other multimeric structures
Degradation of the extracellular matrix
Endosomal/Vacuolar pathway
MHC class II antigen presentation
Trafficking and processing of endosomal TLR

Rings

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

No pre-computed analogs available. Try a structural similarity search.