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BDBM50300784 9-(3-hydroxypropyl)-6-(3-(1-(phenylsulfonyl)-1H-indol-3-yl)benzylamino)-9H-purine-2-carbonitrile::CHEMBL582971

SMILES: OCCCn1cnc2c(NCc3cccc(c3)-c3cn(c4ccccc34)S(=O)(=O)c3ccccc3)nc(nc12)C#N

InChI Key: InChIKey=YHCGAXHFXYZFLP-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 = 50300784   
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))
BDBM50300784
PNG
(9-(3-hydroxypropyl)-6-(3-(1-(phenylsulfonyl)-1H-in...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3cn(c4ccccc34)S(=O)(=O)c3ccccc3)nc(nc12)C#N
Show InChI InChI=1S/C30H25N7O3S/c31-17-27-34-29(28-30(35-27)36(20-33-28)14-7-15-38)32-18-21-8-6-9-22(16-21)25-19-37(26-13-5-4-12-24(25)26)41(39,40)23-10-2-1-3-11-23/h1-6,8-13,16,19-20,38H,7,14-15,18H2,(H,32,34,35)
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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)
BDBM50300784
PNG
(9-(3-hydroxypropyl)-6-(3-(1-(phenylsulfonyl)-1H-in...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3cn(c4ccccc34)S(=O)(=O)c3ccccc3)nc(nc12)C#N
Show InChI InChI=1S/C30H25N7O3S/c31-17-27-34-29(28-30(35-27)36(20-33-28)14-7-15-38)32-18-21-8-6-9-22(16-21)25-19-37(26-13-5-4-12-24(25)26)41(39,40)23-10-2-1-3-11-23/h1-6,8-13,16,19-20,38H,7,14-15,18H2,(H,32,34,35)
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.00E+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))
BDBM50300784
PNG
(9-(3-hydroxypropyl)-6-(3-(1-(phenylsulfonyl)-1H-in...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3cn(c4ccccc34)S(=O)(=O)c3ccccc3)nc(nc12)C#N
Show InChI InChI=1S/C30H25N7O3S/c31-17-27-34-29(28-30(35-27)36(20-33-28)14-7-15-38)32-18-21-8-6-9-22(16-21)25-19-37(26-13-5-4-12-24(25)26)41(39,40)23-10-2-1-3-11-23/h1-6,8-13,16,19-20,38H,7,14-15,18H2,(H,32,34,35)
PDB
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Reactome pathway
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UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+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