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8 similar compounds to monomer 22050

Compile data set for download or QSAR
Wt: 368.4
BDBM19746
Wt: 298.3
BDBM22046
Wt: 284.3
BDBM22049
Wt: 300.4
BDBM22052
Wt: 312.4
BDBM22053
Wt: 340.4
BDBM22054
Wt: 271.3
BDBM50009696
Wt: 310.3
BDBM50156088

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 19746,22046,22049,22052,22053,22054,50009696,50156088   
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
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50009696
PNG
(CHEMBL95617 | Cyclopentyl-(9-cyclopentyl-9H-purin-...)
Show SMILES C1CCC(C1)Nc1ncnc2n(cnc12)C1CCCC1
Show InChI InChI=1S/C15H21N5/c1-2-6-11(5-1)19-14-13-15(17-9-16-14)20(10-18-13)12-7-3-4-8-12/h9-12H,1-8H2,(H,16,17,19)
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1.20E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand


J Med Chem 34: 2877-82 (1991)


Article DOI: 10.1021/jm00113a029
BindingDB Entry DOI: 10.7270/Q2Q81DQN
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50009696
PNG
(CHEMBL95617 | Cyclopentyl-(9-cyclopentyl-9H-purin-...)
Show SMILES C1CCC(C1)Nc1ncnc2n(cnc12)C1CCCC1
Show InChI InChI=1S/C15H21N5/c1-2-6-11(5-1)19-14-13-15(17-9-16-14)20(10-18-13)12-7-3-4-8-12/h9-12H,1-8H2,(H,16,17,19)
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5.10E+3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Tested for inhibition of rat PC12 adenylate cyclase stimulation by using NECA as a radioligand


J Med Chem 34: 2877-82 (1991)


Article DOI: 10.1021/jm00113a029
BindingDB Entry DOI: 10.7270/Q2Q81DQN
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50009696
PNG
(CHEMBL95617 | Cyclopentyl-(9-cyclopentyl-9H-purin-...)
Show SMILES C1CCC(C1)Nc1ncnc2n(cnc12)C1CCCC1
Show InChI InChI=1S/C15H21N5/c1-2-6-11(5-1)19-14-13-15(17-9-16-14)20(10-18-13)12-7-3-4-8-12/h9-12H,1-8H2,(H,16,17,19)
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1.90E+4n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A2 receptor in rat striatum by using [3H]NECA as a radioligand


J Med Chem 34: 2877-82 (1991)


Article DOI: 10.1021/jm00113a029
BindingDB Entry DOI: 10.7270/Q2Q81DQN
More data for this
Ligand-Target Pair
Cathepsin B-Like Cysteine Protease (TbcatB)


(Trypanosoma brucei)
BDBM22049
PNG
(6-(cyclohexylamino)-9-propyl-9H-purine-2-carbonitr...)
Show SMILES CCCn1cnc2c(NC3CCCCC3)nc(nc12)C#N
Show InChI InChI=1S/C15H20N6/c1-2-8-21-10-17-13-14(18-11-6-4-3-5-7-11)19-12(9-16)20-15(13)21/h10-11H,2-8H2,1H3,(H,18,19,20)
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n/an/a 8.30E+3n/an/an/an/a5.522



University of California at San Francisco



Assay Description
Enzyme activity was assayed in a 96-well plate format. TbcatB was incubated with inhibitor compound at room temperature for 20 min before the additio...


J Med Chem 51: 545-52 (2008)


Article DOI: 10.1021/jm070760l
BindingDB Entry DOI: 10.7270/Q2V40SH0
More data for this
Ligand-Target Pair
Cathepsin B-Like Cysteine Protease (TbcatB)


(Trypanosoma brucei)
BDBM22052
PNG
(9-butyl-6-(hexylamino)-9H-purine-2-carbonitrile | ...)
Show SMILES CCCCCCNc1nc(nc2n(CCCC)cnc12)C#N
Show InChI InChI=1S/C16H24N6/c1-3-5-7-8-9-18-15-14-16(21-13(11-17)20-15)22(12-19-14)10-6-4-2/h12H,3-10H2,1-2H3,(H,18,20,21)
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n/an/a>2.50E+4n/an/an/an/a5.522



University of California at San Francisco



Assay Description
Enzyme activity was assayed in a 96-well plate format. TbcatB was incubated with inhibitor compound at room temperature for 20 min before the additio...


J Med Chem 51: 545-52 (2008)


Article DOI: 10.1021/jm070760l
BindingDB Entry DOI: 10.7270/Q2V40SH0
More data for this
Ligand-Target Pair
Cathepsin B-Like Cysteine Protease (TbcatB)


(Trypanosoma brucei)
BDBM22053
PNG
(9-cyclopentyl-6-(hexylamino)-9H-purine-2-carbonitr...)
Show SMILES CCCCCCNc1nc(nc2n(cnc12)C1CCCC1)C#N
Show InChI InChI=1S/C17H24N6/c1-2-3-4-7-10-19-16-15-17(22-14(11-18)21-16)23(12-20-15)13-8-5-6-9-13/h12-13H,2-10H2,1H3,(H,19,21,22)
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n/an/a>2.50E+4n/an/an/an/a5.522



University of California at San Francisco



Assay Description
Enzyme activity was assayed in a 96-well plate format. TbcatB was incubated with inhibitor compound at room temperature for 20 min before the additio...


J Med Chem 51: 545-52 (2008)


Article DOI: 10.1021/jm070760l
BindingDB Entry DOI: 10.7270/Q2V40SH0
More data for this
Ligand-Target Pair
Cathepsin B-Like Cysteine Protease (TbcatB)


(Trypanosoma brucei)
BDBM22054
PNG
(9-(cyclohexylmethyl)-6-(hexylamino)-9H-purine-2-ca...)
Show SMILES CCCCCCNc1nc(nc2n(CC3CCCCC3)cnc12)C#N
Show InChI InChI=1S/C19H28N6/c1-2-3-4-8-11-21-18-17-19(24-16(12-20)23-18)25(14-22-17)13-15-9-6-5-7-10-15/h14-15H,2-11,13H2,1H3,(H,21,23,24)
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n/an/a>2.50E+4n/an/an/an/a5.522



University of California at San Francisco



Assay Description
Enzyme activity was assayed in a 96-well plate format. TbcatB was incubated with inhibitor compound at room temperature for 20 min before the additio...


J Med Chem 51: 545-52 (2008)


Article DOI: 10.1021/jm070760l
BindingDB Entry DOI: 10.7270/Q2V40SH0
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19746
PNG
(6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)e...)
Show SMILES CN1CCN(CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N)CC1
Show InChI InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
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n/an/a 6n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cathepsin K by using Z-Phe-Arg-AMC as synthetic substrate


J Med Chem 47: 5833-6 (2004)


Article DOI: 10.1021/jm0493111
BindingDB Entry DOI: 10.7270/Q2862FWZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin L1


(Homo sapiens (human))
BDBM19746
PNG
(6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)e...)
Show SMILES CN1CCN(CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N)CC1
Show InChI InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
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n/an/a 89n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cathepsin L by using Z-Phe-Arg-AMC as synthetic substrate


J Med Chem 47: 5833-6 (2004)


Article DOI: 10.1021/jm0493111
BindingDB Entry DOI: 10.7270/Q2862FWZ
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50156088
PNG
(6-Cyclohexylamino-9-cyclopentyl-9H-purine-2-carbon...)
Show SMILES N#Cc1nc(NC2CCCCC2)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C17H22N6/c18-10-14-21-16(20-12-6-2-1-3-7-12)15-17(22-14)23(11-19-15)13-8-4-5-9-13/h11-13H,1-9H2,(H,20,21,22)
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n/an/a 63n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cathepsin S by using Z-Leu-Leu-Arg-AMC as synthetic substrate


J Med Chem 47: 5833-6 (2004)


Article DOI: 10.1021/jm0493111
BindingDB Entry DOI: 10.7270/Q2862FWZ
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19746
PNG
(6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)e...)
Show SMILES CN1CCN(CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N)CC1
Show InChI InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
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n/an/a 150n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cathepsin S by using Z-Leu-Leu-Arg-AMC as synthetic substrate


J Med Chem 47: 5833-6 (2004)


Article DOI: 10.1021/jm0493111
BindingDB Entry DOI: 10.7270/Q2862FWZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50156088
PNG
(6-Cyclohexylamino-9-cyclopentyl-9H-purine-2-carbon...)
Show SMILES N#Cc1nc(NC2CCCCC2)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C17H22N6/c18-10-14-21-16(20-12-6-2-1-3-7-12)15-17(22-14)23(11-19-15)13-8-4-5-9-13/h11-13H,1-9H2,(H,20,21,22)
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n/an/a 300n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cathepsin L by using Z-Phe-Arg-AMC as synthetic substrate


J Med Chem 47: 5833-6 (2004)


Article DOI: 10.1021/jm0493111
BindingDB Entry DOI: 10.7270/Q2862FWZ
More data for this
Ligand-Target Pair
Cathepsin B-Like Cysteine Protease (TbcatB)


(Trypanosoma brucei)
BDBM22046
PNG
(9-cyclopentyl-6-{[(2S)-2-methylbutyl]amino}-9H-pur...)
Show SMILES CC[C@H](C)CNc1nc(nc2n(cnc12)C1CCCC1)C#N
Show InChI InChI=1S/C16H22N6/c1-3-11(2)9-18-15-14-16(21-13(8-17)20-15)22(10-19-14)12-6-4-5-7-12/h10-12H,3-7,9H2,1-2H3,(H,18,20,21)/t11-/m0/s1
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n/an/a 1.40E+4n/an/an/an/a5.522



University of California at San Francisco



Assay Description
Enzyme activity was assayed in a 96-well plate format. TbcatB was incubated with inhibitor compound at room temperature for 20 min before the additio...


J Med Chem 51: 545-52 (2008)


Article DOI: 10.1021/jm070760l
BindingDB Entry DOI: 10.7270/Q2V40SH0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19746
PNG
(6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)e...)
Show SMILES CN1CCN(CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N)CC1
Show InChI InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
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n/an/a 150n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
The substrate hydrolysis with or without inhibitor was monitored at an excitation wavelength of 360nm and an emission wavelength of 460 nm on a fluor...


J Med Chem 50: 591-4 (2007)


Article DOI: 10.1021/jm0613525
BindingDB Entry DOI: 10.7270/Q22805X5
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19746
PNG
(6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)e...)
Show SMILES CN1CCN(CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N)CC1
Show InChI InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
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n/an/a 6n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
The substrate hydrolysis with or without inhibitor was monitored at an excitation wavelength of 360nm and an emission wavelength of 460 nm on a fluor...


J Med Chem 50: 591-4 (2007)


Article DOI: 10.1021/jm0613525
BindingDB Entry DOI: 10.7270/Q22805X5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin L1


(Homo sapiens (human))
BDBM19746
PNG
(6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)e...)
Show SMILES CN1CCN(CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N)CC1
Show InChI InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
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n/an/a 89n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
The substrate hydrolysis with or without inhibitor was monitored at an excitation wavelength of 360nm and an emission wavelength of 460 nm on a fluor...


J Med Chem 50: 591-4 (2007)


Article DOI: 10.1021/jm0613525
BindingDB Entry DOI: 10.7270/Q22805X5
More data for this
Ligand-Target Pair