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BDBM50268500 1-butyl-4-(2-(4'-ethylbiphenyl-3-yl)ethyl)-6-ethynyl-1H-indene::9-(3-hydroxypropyl)-6-((4'-methoxybiphenyl-3-yl)methylamino)-9H-purine-2-carbonitrile::CHEMBL524075

SMILES: COc1ccc(cc1)-c1cccc(CNc2nc(nc3n(CCCO)cnc23)C#N)c1

InChI Key: InChIKey=NASGVNPYCNAHQR-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 = 50268500   
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))
BDBM50268500
PNG
(1-butyl-4-(2-(4'-ethylbiphenyl-3-yl)ethyl)-6-ethyn...)
Show SMILES COc1ccc(cc1)-c1cccc(CNc2nc(nc3n(CCCO)cnc23)C#N)c1
Show InChI InChI=1S/C23H22N6O2/c1-31-19-8-6-17(7-9-19)18-5-2-4-16(12-18)14-25-22-21-23(28-20(13-24)27-22)29(15-26-21)10-3-11-30/h2,4-9,12,15,30H,3,10-11,14H2,1H3,(H,25,27,28)
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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
Cathepsin L1


(Homo sapiens (Human))
BDBM50268500
PNG
(1-butyl-4-(2-(4'-ethylbiphenyl-3-yl)ethyl)-6-ethyn...)
Show SMILES COc1ccc(cc1)-c1cccc(CNc2nc(nc3n(CCCO)cnc23)C#N)c1
Show InChI InChI=1S/C23H22N6O2/c1-31-19-8-6-17(7-9-19)18-5-2-4-16(12-18)14-25-22-21-23(28-20(13-24)27-22)29(15-26-21)10-3-11-30/h2,4-9,12,15,30H,3,10-11,14H2,1H3,(H,25,27,28)
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PC sid
UniChem
Article
PubMed
n/an/a 1.10E+3n/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
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50268500
PNG
(1-butyl-4-(2-(4'-ethylbiphenyl-3-yl)ethyl)-6-ethyn...)
Show SMILES COc1ccc(cc1)-c1cccc(CNc2nc(nc3n(CCCO)cnc23)C#N)c1
Show InChI InChI=1S/C23H22N6O2/c1-31-19-8-6-17(7-9-19)18-5-2-4-16(12-18)14-25-22-21-23(28-20(13-24)27-22)29(15-26-21)10-3-11-30/h2,4-9,12,15,30H,3,10-11,14H2,1H3,(H,25,27,28)
PDB
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UniProtKB/TrEMBL

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 800n/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