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BDBM50258404 6-((3',5'-dichlorobiphenyl-3-yl)methylamino)-9-(3-hydroxypropyl)-9H-purine-2-carbonitrile::CHEMBL495016

SMILES: OCCCn1cnc2c(NCc3cccc(c3)-c3cc(Cl)cc(Cl)c3)nc(nc12)C#N

InChI Key: InChIKey=BABOXQWWOWUXJX-UHFFFAOYSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50258404   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50258404
PNG
(6-((3',5'-dichlorobiphenyl-3-yl)methylamino)-9-(3-...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3cc(Cl)cc(Cl)c3)nc(nc12)C#N
Show InChI InChI=1S/C22H18Cl2N6O/c23-17-8-16(9-18(24)10-17)15-4-1-3-14(7-15)12-26-21-20-22(29-19(11-25)28-21)30(13-27-20)5-2-6-31/h1,3-4,7-10,13,31H,2,5-6,12H2,(H,26,28,29)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50258404
PNG
(6-((3',5'-dichlorobiphenyl-3-yl)methylamino)-9-(3-...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3cc(Cl)cc(Cl)c3)nc(nc12)C#N
Show InChI InChI=1S/C22H18Cl2N6O/c23-17-8-16(9-18(24)10-17)15-4-1-3-14(7-15)12-26-21-20-22(29-19(11-25)28-21)30(13-27-20)5-2-6-31/h1,3-4,7-10,13,31H,2,5-6,12H2,(H,26,28,29)
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PC sid
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PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50258404
PNG
(6-((3',5'-dichlorobiphenyl-3-yl)methylamino)-9-(3-...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3cc(Cl)cc(Cl)c3)nc(nc12)C#N
Show InChI InChI=1S/C22H18Cl2N6O/c23-17-8-16(9-18(24)10-17)15-4-1-3-14(7-15)12-26-21-20-22(29-19(11-25)28-21)30(13-27-20)5-2-6-31/h1,3-4,7-10,13,31H,2,5-6,12H2,(H,26,28,29)
PDB
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Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 900n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair