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BDBM50268446 CHEMBL496404::methyl 3'-((2-cyano-9-(3-hydroxypropyl)-9H-purin-6-ylamino)methyl)biphenyl-3-carboxylate

SMILES: COC(=O)c1cccc(c1)-c1cccc(CNc2nc(nc3n(CCCO)cnc23)C#N)c1

InChI Key: InChIKey=PNAOPWGEIDEZMT-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 = 50268446   
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
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50268446
PNG
(CHEMBL496404 | methyl 3'-((2-cyano-9-(3-hydroxypro...)
Show SMILES COC(=O)c1cccc(c1)-c1cccc(CNc2nc(nc3n(CCCO)cnc23)C#N)c1
Show InChI InChI=1S/C24H22N6O3/c1-33-24(32)19-8-3-7-18(12-19)17-6-2-5-16(11-17)14-26-22-21-23(29-20(13-25)28-22)30(15-27-21)9-4-10-31/h2-3,5-8,11-12,15,31H,4,9-10,14H2,1H3,(H,26,28,29)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 500n/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))
BDBM50268446
PNG
(CHEMBL496404 | methyl 3'-((2-cyano-9-(3-hydroxypro...)
Show SMILES COC(=O)c1cccc(c1)-c1cccc(CNc2nc(nc3n(CCCO)cnc23)C#N)c1
Show InChI InChI=1S/C24H22N6O3/c1-33-24(32)19-8-3-7-18(12-19)17-6-2-5-16(11-17)14-26-22-21-23(29-20(13-25)28-22)30(15-27-21)9-4-10-31/h2-3,5-8,11-12,15,31H,4,9-10,14H2,1H3,(H,26,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
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 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
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50268446
PNG
(CHEMBL496404 | methyl 3'-((2-cyano-9-(3-hydroxypro...)
Show SMILES COC(=O)c1cccc(c1)-c1cccc(CNc2nc(nc3n(CCCO)cnc23)C#N)c1
Show InChI InChI=1S/C24H22N6O3/c1-33-24(32)19-8-3-7-18(12-19)17-6-2-5-16(11-17)14-26-22-21-23(29-20(13-25)28-22)30(15-27-21)9-4-10-31/h2-3,5-8,11-12,15,31H,4,9-10,14H2,1H3,(H,26,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.50E+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