UCSF

ZINC04095645

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 25 No

CAS Number: 66701-25-5

Other Names:

DNC000588

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) -1.37 1.58 -72.44 7 10 0 174 357.411 12

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 16 0.44 Binding ≤ 10μM
CATC-1-E Dipeptidyl Peptidase I (cluster #1 Of 3), Eukaryotic Eukaryotes 770 0.34 Binding ≤ 10μM
CATH-1-E Cathepsin H (cluster #1 Of 2), Eukaryotic Eukaryotes 190 0.38 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 47 0.41 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.46 Binding ≤ 10μM
PAPA1-2-E Papain (cluster #2 Of 2), Eukaryotic Eukaryotes 47 0.41 Binding ≤ 10μM
Q9N6S8-1-E Falcipain 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 58 0.41 Binding ≤ 10μM
Q9NBA7-1-E Cysteine Protease Falcipain-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 75 0.40 Binding ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 9300 0.28 Functional ≤ 10μM
Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 2500 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATB_HUMAN P07858 Cathepsin B, Human 10 0.45 Binding ≤ 1μM
CATH_HUMAN P09668 Cathepsin H, Human 190 0.38 Binding ≤ 1μM
CATL1_HUMAN P07711 Cathepsin L, Human 13 0.44 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 7 0.46 Binding ≤ 1μM
Q9NBA7_PLAFA Q9NBA7 Cysteine Protease Falcipain-3, Plafa 35 0.42 Binding ≤ 1μM
CATC_HUMAN P53634 Dipeptidyl Peptidase I, Human 770 0.34 Binding ≤ 1μM
Q9N6S8_PLAFA Q9N6S8 Falcipain 2, Plafa 15 0.44 Binding ≤ 1μM
PAPA1_CARPA P00784 Papain, Carpa 47 0.41 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 10 0.45 Binding ≤ 10μM
CATH_HUMAN P09668 Cathepsin H, Human 190 0.38 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 13 0.44 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 7 0.46 Binding ≤ 10μM
Q9NBA7_PLAFA Q9NBA7 Cysteine Protease Falcipain-3, Plafa 35 0.42 Binding ≤ 10μM
CATC_HUMAN P53634 Dipeptidyl Peptidase I, Human 770 0.34 Binding ≤ 10μM
Q9N6S8_PLAFA Q9N6S8 Falcipain 2, Plafa 15 0.44 Binding ≤ 10μM
PAPA1_CARPA P00784 Papain, Carpa 47 0.41 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2511.88643 0.31 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 2500 0.31 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
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% )