UCSF

ZINC43202870

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2010 20 No

Popular Name: 2,5-dibromo-N-[(3R,5S)-1-cyano-5-methyl-pyrrolidin-3-yl]benzenesulfonamide 2,5-dibromo-N-[(3R,5S)-1-cyano-5…

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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) 2.80 5.93 -11.49 1 5 0 73 423.13 3 ↓
Mid Mid (pH 6-8) 2.80 6.13 -33.48 1 5 0 76 423.13 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATC-2-E Dipeptidyl Peptidase I (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.52 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 501 0.44 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 39.8107171 0.52 Binding ≤ 1μM
CATL1_HUMAN P07711 Cathepsin L, Human 501.187234 0.44 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 1000 0.42 Binding ≤ 1μM
CATC_HUMAN P53634 Dipeptidyl Peptidase I, Human 1.99526231 0.61 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 39.8107171 0.52 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 501.187234 0.44 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 1000 0.42 Binding ≤ 10μM
CATC_HUMAN P53634 Dipeptidyl Peptidase I, Human 1.99526231 0.61 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

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

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