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BDBM50268616 9-(3-hydroxypropyl)-6-(3-(pyridin-3-yl)benzylamino)-9H-purine-2-carbonitrile::CHEMBL524810

SMILES: OCCCn1cnc2c(NCc3cccc(c3)-c3cccnc3)nc(nc12)C#N

InChI Key: InChIKey=CTXFBWQMUWDDIK-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 = 50268616   
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)
BDBM50268616
PNG
(9-(3-hydroxypropyl)-6-(3-(pyridin-3-yl)benzylamino...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3cccnc3)nc(nc12)C#N
Show InChI InChI=1S/C21H19N7O/c22-11-18-26-20(19-21(27-18)28(14-25-19)8-3-9-29)24-12-15-4-1-5-16(10-15)17-6-2-7-23-13-17/h1-2,4-7,10,13-14,29H,3,8-9,12H2,(H,24,26,27)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 260n/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 (B and K)


(Homo sapiens (Human))
BDBM50268616
PNG
(9-(3-hydroxypropyl)-6-(3-(pyridin-3-yl)benzylamino...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3cccnc3)nc(nc12)C#N
Show InChI InChI=1S/C21H19N7O/c22-11-18-26-20(19-21(27-18)28(14-25-19)8-3-9-29)24-12-15-4-1-5-16(10-15)17-6-2-7-23-13-17/h1-2,4-7,10,13-14,29H,3,8-9,12H2,(H,24,26,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.90E+3n/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))
BDBM50268616
PNG
(9-(3-hydroxypropyl)-6-(3-(pyridin-3-yl)benzylamino...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3cccnc3)nc(nc12)C#N
Show InChI InChI=1S/C21H19N7O/c22-11-18-26-20(19-21(27-18)28(14-25-19)8-3-9-29)24-12-15-4-1-5-16(10-15)17-6-2-7-23-13-17/h1-2,4-7,10,13-14,29H,3,8-9,12H2,(H,24,26,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.60E+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