UCSF

ZINC36379291

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2009 22 Yes

Popular Name: 6-(3,5-difluoroanilino)-9-ethyl-purine-2-carbonitrile 6-(3,5-difluoroanilino)-9-ethyl-…

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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) 3.30 9.43 -10.66 1 6 0 79 300.272 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATC-3-E Dipeptidyl Peptidase I (cluster #3 Of 3), Eukaryotic Eukaryotes 35 0.47 Binding ≤ 10μM
CATH-2-E Cathepsin H (cluster #2 Of 2), Eukaryotic Eukaryotes 126 0.44 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 23 0.49 Binding ≤ 10μM
CATL1-5-E Cathepsin L (cluster #5 Of 5), Eukaryotic Eukaryotes 117 0.44 Binding ≤ 10μM
CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.42 Binding ≤ 10μM
CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.50 Binding ≤ 10μM
CATZ-1-E Cathepsin Z (cluster #1 Of 1), Eukaryotic Eukaryotes 933 0.38 Binding ≤ 10μM
CYSP-4-E Cruzipain (cluster #4 Of 4), Eukaryotic Eukaryotes 10 0.51 Binding ≤ 10μM
PAPA1-1-E Papain (cluster #1 Of 2), Eukaryotic Eukaryotes 45 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATH_HUMAN P09668 Cathepsin H, Human 125.892541 0.44 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 23.4422882 0.49 Binding ≤ 1μM
CATL1_HUMAN P07711 Cathepsin L, Human 117.489755 0.44 Binding ≤ 1μM
CATL2_HUMAN O60911 Cathepsin L2, Human 239.883292 0.42 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 15.8489319 0.50 Binding ≤ 1μM
CATZ_HUMAN Q9UBR2 Cathepsin Z, Human 933.254301 0.38 Binding ≤ 1μM
CYSP_TRYCR P25779 Cruzipain, Trycr 0.2 0.62 Binding ≤ 1μM
CATC_HUMAN P53634 Dipeptidyl Peptidase I, Human 34.673685 0.47 Binding ≤ 1μM
PAPA1_CARPA P00784 Papain, Carpa 44.6683592 0.47 Binding ≤ 1μM
CATH_HUMAN P09668 Cathepsin H, Human 125.892541 0.44 Binding ≤ 10μM
CATK_HUMAN P43235 Cathepsin K, Human 23.4422882 0.49 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 117.489755 0.44 Binding ≤ 10μM
CATL2_HUMAN O60911 Cathepsin L2, Human 239.883292 0.42 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 15.8489319 0.50 Binding ≤ 10μM
CATZ_HUMAN Q9UBR2 Cathepsin Z, Human 933.254301 0.38 Binding ≤ 10μM
CYSP_TRYCR P25779 Cruzipain, Trycr 0.2 0.62 Binding ≤ 10μM
CATC_HUMAN P53634 Dipeptidyl Peptidase I, Human 34.673685 0.47 Binding ≤ 10μM
PAPA1_CARPA P00784 Papain, Carpa 44.6683592 0.47 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
Lysosome Vesicle Biogenesis
Metabolism of Angiotensinogen to Angiotensins
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.