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PubChem AID 1215

Compile Data Set for Download or QSAR

Found 529 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prothrombin


(Homo sapiens (Human))
BDBM32881
PNG
(MLS000706208 | SMR000288260 | [3-(2-furanyl)-5-(me...)
Show SMILES COc1ccccc1C(=O)n1nc(nc1SC)-c1ccco1
Show InChI InChI=1S/C15H13N3O3S/c1-20-11-7-4-3-6-10(11)14(19)18-15(22-2)16-13(17-18)12-8-5-9-21-12/h3-9H,1-2H3
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n/an/a 1n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33812
PNG
(1-[5-[(4-fluorobenzyl)amino]-3-(3-pyridyl)-1,2,4-t...)
Show SMILES CCC(=O)n1nc(nc1NCc1ccc(F)cc1)-c1cccnc1
Show InChI InChI=1S/C17H16FN5O/c1-2-15(24)23-17(20-10-12-5-7-14(18)8-6-12)21-16(22-23)13-4-3-9-19-11-13/h3-9,11H,2,10H2,1H3,(H,20,21,22)
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n/an/a 1n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33836
PNG
(3-(2-furyl)-1-(3-pyridinylcarbonyl)-N-(2-thienylme...)
Show SMILES O=C(c1cccnc1)n1nc(nc1NCc1cccs1)-c1ccco1
Show InChI InChI=1S/C17H13N5O2S/c23-16(12-4-1-7-18-10-12)22-17(19-11-13-5-3-9-25-13)20-15(21-22)14-6-2-8-24-14/h1-10H,11H2,(H,19,20,21)
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n/an/a 1n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33807
PNG
(1-[3-(3-pyridinyl)-5-(thiophen-2-ylmethylamino)-1,...)
Show SMILES CCC(=O)n1nc(nc1NCc1cccs1)-c1cccnc1
Show InChI InChI=1S/C15H15N5OS/c1-2-13(21)20-15(17-10-12-6-4-8-22-12)18-14(19-20)11-5-3-7-16-9-11/h3-9H,2,10H2,1H3,(H,17,18,19)
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n/an/a 2.36n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33789
PNG
(1-[5-(benzylamino)-3-(3-pyridyl)-1,2,4-triazol-1-y...)
Show SMILES CCC(=O)n1nc(nc1NCc1ccccc1)-c1cccnc1
Show InChI InChI=1S/C17H17N5O/c1-2-15(23)22-17(19-11-13-7-4-3-5-8-13)20-16(21-22)14-9-6-10-18-12-14/h3-10,12H,2,11H2,1H3,(H,19,20,21)
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n/an/a 2.90n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33574
PNG
(1-[3-(2-furanyl)-5-(phenylmethylthio)-1,2,4-triazo...)
Show SMILES CCC(=O)n1nc(nc1SCc1ccccc1)-c1ccco1
Show InChI InChI=1S/C16H15N3O2S/c1-2-14(20)19-16(22-11-12-7-4-3-5-8-12)17-15(18-19)13-9-6-10-21-13/h3-10H,2,11H2,1H3
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n/an/a 3.42n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33793
PNG
(1-[3-(3-pyridinyl)-5-(thiophen-2-ylmethylamino)-1,...)
Show SMILES CCCC(=O)n1nc(nc1NCc1cccs1)-c1cccnc1
Show InChI InChI=1S/C16H17N5OS/c1-2-5-14(22)21-16(18-11-13-7-4-9-23-13)19-15(20-21)12-6-3-8-17-10-12/h3-4,6-10H,2,5,11H2,1H3,(H,18,19,20)
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n/an/a 4.26n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33832
PNG
((2-methoxyphenyl)-[5-[(phenylmethyl)amino]-3-(3-py...)
Show SMILES COc1ccccc1C(=O)n1nc(nc1NCc1ccccc1)-c1cccnc1
Show InChI InChI=1S/C22H19N5O2/c1-29-19-12-6-5-11-18(19)21(28)27-22(24-14-16-8-3-2-4-9-16)25-20(26-27)17-10-7-13-23-15-17/h2-13,15H,14H2,1H3,(H,24,25,26)
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n/an/a 4.65n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33609
PNG
((5-azanyl-3-morpholin-4-ylcarbonyl-1,2,4-triazol-1...)
Show SMILES Nc1nc(nn1C(=O)c1ccc(Cl)cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C14H14ClN5O3/c15-10-3-1-9(2-4-10)12(21)20-14(16)17-11(18-20)13(22)19-5-7-23-8-6-19/h1-4H,5-8H2,(H2,16,17,18)
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n/an/a 5.12n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33833
PNG
(1-[5-(benzylamino)-3-(3-pyridyl)-1,2,4-triazol-1-y...)
Show SMILES CCCC(=O)n1nc(nc1NCc1ccccc1)-c1cccnc1
Show InChI InChI=1S/C18H19N5O/c1-2-7-16(24)23-18(20-12-14-8-4-3-5-9-14)21-17(22-23)15-10-6-11-19-13-15/h3-6,8-11,13H,2,7,12H2,1H3,(H,20,21,22)
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n/an/a 5.38n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33658
PNG
(1-[3-(2-furanyl)-5-(methylthio)-1,2,4-triazol-1-yl...)
Show SMILES CSc1nc(nn1C(=O)CCc1ccccc1)-c1ccco1
Show InChI InChI=1S/C16H15N3O2S/c1-22-16-17-15(13-8-5-11-21-13)18-19(16)14(20)10-9-12-6-3-2-4-7-12/h2-8,11H,9-10H2,1H3
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n/an/a 5.51n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33791
PNG
(1-[5-[(4-fluorobenzyl)amino]-3-(3-pyridyl)-1,2,4-t...)
Show SMILES CC(C)C(=O)n1nc(nc1NCc1ccc(F)cc1)-c1cccnc1
Show InChI InChI=1S/C18H18FN5O/c1-12(2)17(25)24-18(21-10-13-5-7-15(19)8-6-13)22-16(23-24)14-4-3-9-20-11-14/h3-9,11-12H,10H2,1-2H3,(H,21,22,23)
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n/an/a 5.67n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33808
PNG
(2-methyl-1-[3-(3-pyridinyl)-5-(thiophen-2-ylmethyl...)
Show SMILES CC(C)C(=O)n1nc(nc1NCc1cccs1)-c1cccnc1
Show InChI InChI=1S/C16H17N5OS/c1-11(2)15(22)21-16(18-10-13-6-4-8-23-13)19-14(20-21)12-5-3-7-17-9-12/h3-9,11H,10H2,1-2H3,(H,18,19,20)
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n/an/a 6n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33480
PNG
(3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carb...)
Show SMILES COC(=O)c1nnc(NC(=O)c2ccc(Br)cc2)[nH]1
Show InChI InChI=1S/C11H9BrN4O3/c1-19-10(18)8-13-11(16-15-8)14-9(17)6-2-4-7(12)5-3-6/h2-5H,1H3,(H2,13,14,15,16,17)
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n/an/a 13.7n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33592
PNG
(1-[5-[(4-fluorobenzyl)amino]-3-phenyl-1,2,4-triazo...)
Show SMILES CC(=O)n1nc(nc1NCc1ccc(F)cc1)-c1ccccc1
Show InChI InChI=1S/C17H15FN4O/c1-12(23)22-17(19-11-13-7-9-15(18)10-8-13)20-16(21-22)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,20,21)
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n/an/a 16.6n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33563
PNG
(1-[5-amino-3-(2-furanyl)-1,2,4-triazol-1-yl]-3-phe...)
Show SMILES Nc1nc(nn1C(=O)CCc1ccccc1)-c1ccco1
Show InChI InChI=1S/C15H14N4O2/c16-15-17-14(12-7-4-10-21-12)18-19(15)13(20)9-8-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H2,16,17,18)
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n/an/a 19.1n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33603
PNG
(1-[3-(2-furanyl)-5-(phenylmethylthio)-1,2,4-triazo...)
Show SMILES CCCC(=O)n1nc(nc1SCc1ccccc1)-c1ccco1
Show InChI InChI=1S/C17H17N3O2S/c1-2-7-15(21)20-17(23-12-13-8-4-3-5-9-13)18-16(19-20)14-10-6-11-22-14/h3-6,8-11H,2,7,12H2,1H3
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n/an/a 23.2n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33691
PNG
((3-methoxyphenyl)-(2-methylsulfanyl-6,7-dihydro-[1...)
Show SMILES COc1cccc(c1)C(=O)n1c(SC)nc2cc3OCCOc3cc12
Show InChI InChI=1S/C18H16N2O4S/c1-22-12-5-3-4-11(8-12)17(21)20-14-10-16-15(23-6-7-24-16)9-13(14)19-18(20)25-2/h3-5,8-10H,6-7H2,1-2H3
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n/an/a 23.6n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33810
PNG
(1-[5-(p-anisylamino)-3-(3-pyridyl)-1,2,4-triazol-1...)
Show SMILES COc1ccc(CNc2nc(nn2C(C)=O)-c2cccnc2)cc1
Show InChI InChI=1S/C17H17N5O2/c1-12(23)22-17(19-10-13-5-7-15(24-2)8-6-13)20-16(21-22)14-4-3-9-18-11-14/h3-9,11H,10H2,1-2H3,(H,19,20,21)
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n/an/a 25.2n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM32832
PNG
((4-methylphenyl)-(5-methylsulfanyl-3-phenyl-1,2,4-...)
Show SMILES CSc1nc(nn1C(=O)c1ccc(C)cc1)-c1ccccc1
Show InChI InChI=1S/C17H15N3OS/c1-12-8-10-14(11-9-12)16(21)20-17(22-2)18-15(19-20)13-6-4-3-5-7-13/h3-11H,1-2H3
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n/an/a 28.0n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33723
PNG
((4-nitrophenyl)-[3-phenyl-5-[(phenylmethyl)amino]-...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)n1nc(nc1NCc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C22H17N5O3/c28-21(18-11-13-19(14-12-18)27(29)30)26-22(23-15-16-7-3-1-4-8-16)24-20(25-26)17-9-5-2-6-10-17/h1-14H,15H2,(H,23,24,25)
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n/an/a 29.3n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33654
PNG
(6-(diethylsulfamoyl)-1-methyl-4-oxidanylidene-N-(t...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc2n(C)cc(C(=O)NCc3cccs3)c(=O)c2c1
Show InChI InChI=1S/C20H23N3O4S2/c1-4-23(5-2)29(26,27)15-8-9-18-16(11-15)19(24)17(13-22(18)3)20(25)21-12-14-7-6-10-28-14/h6-11,13H,4-5,12H2,1-3H3,(H,21,25)
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n/an/a 33.1n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33809
PNG
(2-furanyl-[5-[(phenylmethyl)amino]-3-(3-pyridinyl)...)
Show SMILES O=C(c1ccco1)n1nc(nc1NCc1ccccc1)-c1cccnc1
Show InChI InChI=1S/C19H15N5O2/c25-18(16-9-5-11-26-16)24-19(21-12-14-6-2-1-3-7-14)22-17(23-24)15-8-4-10-20-13-15/h1-11,13H,12H2,(H,21,22,23)
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n/an/a 37.5n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33531
PNG
(3-[(4-chlorobenzoyl)amino]-1H-1,2,4-triazole-5-car...)
Show SMILES COC(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)[nH]1
Show InChI InChI=1S/C11H9ClN4O3/c1-19-10(18)8-13-11(16-15-8)14-9(17)6-2-4-7(12)5-3-6/h2-5H,1H3,(H2,13,14,15,16,17)
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n/an/a 37.8n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33719
PNG
(2-[[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-ox...)
Show SMILES Cc1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccc(Br)cc3)sc2c1
Show InChI InChI=1S/C20H17BrN2O4S2/c1-12-2-7-15-17(8-12)29-20(22-15)23-18(25)10-28-11-19(26)27-9-16(24)13-3-5-14(21)6-4-13/h2-8H,9-11H2,1H3,(H,22,23,25)
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n/an/a 39.3n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33695
PNG
(3-[(2-chlorobenzoyl)amino]-1H-1,2,4-triazole-5-car...)
Show SMILES COC(=O)c1nnc(NC(=O)c2ccccc2Cl)[nH]1
Show InChI InChI=1S/C11H9ClN4O3/c1-19-10(18)8-13-11(16-15-8)14-9(17)6-4-2-3-5-7(6)12/h2-5H,1H3,(H2,13,14,15,16,17)
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n/an/a 41.1n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33481
PNG
(3-benzamido-1H-1,2,4-triazole-5-carboxylic acid me...)
Show SMILES COC(=O)c1nnc(NC(=O)c2ccccc2)[nH]1
Show InChI InChI=1S/C11H10N4O3/c1-18-10(17)8-12-11(15-14-8)13-9(16)7-5-3-2-4-6-7/h2-6H,1H3,(H2,12,13,14,15,16)
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n/an/a 54.5n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33439
PNG
(1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-ph...)
Show SMILES Nc1nc(nn1C(=O)Cc1ccccc1)-c1cccnc1
Show InChI InChI=1S/C15H13N5O/c16-15-18-14(12-7-4-8-17-10-12)19-20(15)13(21)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,16,18,19)
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n/an/a 75.3n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM32697
PNG
((3-Furan-2-yl-5-methylsulfanyl-[1,2,4]triazol-1-yl...)
Show SMILES CSc1nc(nn1C(=O)c1ccccc1)-c1ccco1
Show InChI InChI=1S/C14H11N3O2S/c1-20-14-15-12(11-8-5-9-19-11)16-17(14)13(18)10-6-3-2-4-7-10/h2-9H,1H3
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n/an/a 82n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33930
PNG
(3-[(2-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carb...)
Show SMILES COC(=O)c1nnc(NC(=O)c2ccccc2Br)[nH]1
Show InChI InChI=1S/C11H9BrN4O3/c1-19-10(18)8-13-11(16-15-8)14-9(17)6-4-2-3-5-7(6)12/h2-5H,1H3,(H2,13,14,15,16,17)
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n/an/a 82.0n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33825
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(2-chl...)
Show SMILES Nc1nc(nn1C(=O)c1ccccc1Cl)-c1cccnc1
Show InChI InChI=1S/C14H10ClN5O/c15-11-6-2-1-5-10(11)13(21)20-14(16)18-12(19-20)9-4-3-7-17-8-9/h1-8H,(H2,16,18,19)
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n/an/a 83.1n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33811
PNG
(1-[5-(p-anisylamino)-3-(3-pyridyl)-1,2,4-triazol-1...)
Show SMILES CCCC(=O)n1nc(nc1NCc1ccc(OC)cc1)-c1cccnc1
Show InChI InChI=1S/C19H21N5O2/c1-3-5-17(25)24-19(21-12-14-7-9-16(26-2)10-8-14)22-18(23-24)15-6-4-11-20-13-15/h4,6-11,13H,3,5,12H2,1-2H3,(H,21,22,23)
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n/an/a 88.3n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33746
PNG
(2-[[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-ox...)
Show SMILES Cc1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccccc3)sc2c1
Show InChI InChI=1S/C20H18N2O4S2/c1-13-7-8-15-17(9-13)28-20(21-15)22-18(24)11-27-12-19(25)26-10-16(23)14-5-3-2-4-6-14/h2-9H,10-12H2,1H3,(H,21,22,24)
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n/an/a 89.7n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33828
PNG
(1-[3-phenyl-5-(2-thenylamino)-1,2,4-triazol-1-yl]e...)
Show SMILES CC(=O)n1nc(nc1NCc1cccs1)-c1ccccc1
Show InChI InChI=1S/C15H14N4OS/c1-11(20)19-15(16-10-13-8-5-9-21-13)17-14(18-19)12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,16,17,18)
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n/an/a 96.5n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM32824
PNG
((3-Amino-[1,2,4]triazol-4-yl)-(3,5-dimethoxy-pheny...)
Show SMILES COc1cc(OC)cc(c1)C(=O)n1cnnc1N
Show InChI InChI=1S/C11H12N4O3/c1-17-8-3-7(4-9(5-8)18-2)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14)
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n/an/a 100n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33610
PNG
(1-[5-(2-furanylmethylamino)-3-phenyl-1,2,4-triazol...)
Show SMILES O=C(Cc1ccccc1)n1nc(nc1NCc1ccco1)-c1ccccc1
Show InChI InChI=1S/C21H18N4O2/c26-19(14-16-8-3-1-4-9-16)25-21(22-15-18-12-7-13-27-18)23-20(24-25)17-10-5-2-6-11-17/h1-13H,14-15H2,(H,22,23,24)
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n/an/a 100n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33594
PNG
(1-[3-phenyl-5-[(phenylmethyl)amino]-1,2,4-triazol-...)
Show SMILES CCC(=O)n1nc(nc1NCc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C18H18N4O/c1-2-16(23)22-18(19-13-14-9-5-3-6-10-14)20-17(21-22)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,19,20,21)
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n/an/a 103n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33596
PNG
(1-[5-[(4-fluorobenzyl)amino]-3-phenyl-1,2,4-triazo...)
Show SMILES COCC(=O)n1nc(nc1NCc1ccc(F)cc1)-c1ccccc1
Show InChI InChI=1S/C18H17FN4O2/c1-25-12-16(24)23-18(20-11-13-7-9-15(19)10-8-13)21-17(22-23)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,21,22)
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n/an/a 103n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33703
PNG
(2-(2-Nitro-phenyl)-benzo[d][1,3]oxazin-4-one | 2-(...)
Show SMILES [O-][N+](=O)c1ccccc1-c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C14H8N2O4/c17-14-9-5-1-3-7-11(9)15-13(20-14)10-6-2-4-8-12(10)16(18)19/h1-8H
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n/an/a 116n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33650
PNG
(1-[3-(2-furanyl)-5-(phenylmethylthio)-1,2,4-triazo...)
Show SMILES O=C(CCc1ccccc1)n1nc(nc1SCc1ccccc1)-c1ccco1
Show InChI InChI=1S/C22H19N3O2S/c26-20(14-13-17-8-3-1-4-9-17)25-22(28-16-18-10-5-2-6-11-18)23-21(24-25)19-12-7-15-27-19/h1-12,15H,13-14,16H2
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n/an/a 133n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33866
PNG
(1-(2-furoyl)-N-(2-furylmethyl)-3-pyridin-3-yl-1H-1...)
Show SMILES O=C(c1ccco1)n1nc(nc1NCc1ccco1)-c1cccnc1
Show InChI InChI=1S/C17H13N5O3/c23-16(14-6-3-9-25-14)22-17(19-11-13-5-2-8-24-13)20-15(21-22)12-4-1-7-18-10-12/h1-10H,11H2,(H,19,20,21)
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n/an/a 134n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33553
PNG
(1-ethyl-4-keto-6-morpholinosulfonyl-N-piperonyl-qu...)
Show SMILES CCn1cc(C(=O)NCc2ccc3OCOc3c2)c(=O)c2cc(ccc12)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C24H25N3O7S/c1-2-26-14-19(24(29)25-13-16-3-6-21-22(11-16)34-15-33-21)23(28)18-12-17(4-5-20(18)26)35(30,31)27-7-9-32-10-8-27/h3-6,11-12,14H,2,7-10,13,15H2,1H3,(H,25,29)
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n/an/a 158n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM32796
PNG
(MLS000115326 | SMR000092470 | [3-(2-furanyl)-5-(me...)
Show SMILES CSc1nc(nn1C(=O)c1ccc(C)cc1)-c1ccco1
Show InChI InChI=1S/C15H13N3O2S/c1-10-5-7-11(8-6-10)14(19)18-15(21-2)16-13(17-18)12-4-3-9-20-12/h3-9H,1-2H3
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n/an/a 160n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33855
PNG
(1-[5-[(4-methoxyphenyl)methylamino]-3-(3-pyridinyl...)
Show SMILES COc1ccc(CNc2nc(nn2C(=O)C(C)C)-c2cccnc2)cc1
Show InChI InChI=1S/C19H21N5O2/c1-13(2)18(25)24-19(21-11-14-6-8-16(26-3)9-7-14)22-17(23-24)15-5-4-10-20-12-15/h4-10,12-13H,11H2,1-3H3,(H,21,22,23)
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n/an/a 167n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33651
PNG
(2-furanyl-[3-(2-furanyl)-5-(phenylmethylthio)-1,2,...)
Show SMILES O=C(c1ccco1)n1nc(nc1SCc1ccccc1)-c1ccco1
Show InChI InChI=1S/C18H13N3O3S/c22-17(15-9-5-11-24-15)21-18(25-12-13-6-2-1-3-7-13)19-16(20-21)14-8-4-10-23-14/h1-11H,12H2
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n/an/a 201n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM32669
PNG
((3,4-dimethoxyphenyl)-[3-(2-furanyl)-5-(methylthio...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1SC)-c1ccco1
Show InChI InChI=1S/C16H15N3O4S/c1-21-11-7-6-10(9-13(11)22-2)15(20)19-16(24-3)17-14(18-19)12-5-4-8-23-12/h4-9H,1-3H3
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n/an/a 204n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM32797
PNG
(2-furanyl-[3-(2-furanyl)-5-(methylthio)-1,2,4-tria...)
Show SMILES CSc1nc(nn1C(=O)c1ccco1)-c1ccco1
Show InChI InChI=1S/C12H9N3O3S/c1-19-12-13-10(8-4-2-6-17-8)14-15(12)11(16)9-5-3-7-18-9/h2-7H,1H3
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n/an/a 220n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33567
PNG
(MLS000050096 | N-(2-furylmethyl)-1-(2-methoxybenzo...)
Show SMILES COc1ccccc1C(=O)n1nc(nc1NCc1ccco1)-c1ccccc1
Show InChI InChI=1S/C21H18N4O3/c1-27-18-12-6-5-11-17(18)20(26)25-21(22-14-16-10-7-13-28-16)23-19(24-25)15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,22,23,24)
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n/an/a 223n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33813
PNG
(1-[5-(benzylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-...)
Show SMILES COCC(=O)n1nc(nc1NCc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C18H18N4O2/c1-24-13-16(23)22-18(19-12-14-8-4-2-5-9-14)20-17(21-22)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,19,20,21)
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n/an/a 246n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM33581
PNG
(1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-2-(4...)
Show SMILES COc1ccc(CC(=O)n2nc(nc2N)-c2cccnc2)cc1
Show InChI InChI=1S/C16H15N5O2/c1-23-13-6-4-11(5-7-13)9-14(22)21-16(17)19-15(20-21)12-3-2-8-18-10-12/h2-8,10H,9H2,1H3,(H2,17,19,20)
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PCBioAssay
n/an/a 259n/an/an/an/a7.523



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed using 217,350 compounds of the MLSCN library individually plated into 10ul 1536 compound plates at a concentration of 2.5 mM each, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K64GDN
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%