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PubChem AID 728

Compile data set for download or QSAR
Found 87 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
Factor XIIa


(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 92.4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32813
PNG
(2-(2-chlorophenyl)-4-thieno[3,2-d][1,3]oxazinone |...)
Show SMILES Clc1ccccc1-c1nc2ccsc2c(=O)o1
Show InChI InChI=1S/C12H6ClNO2S/c13-8-4-2-1-3-7(8)11-14-9-5-6-17-10(9)12(15)16-11/h1-6H
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n/an/a 241n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(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 376n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33448
PNG
((5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-phenyl-...)
Show SMILES Nc1nc(nn1C(=O)c1ccccc1)-c1ccco1
Show InChI InChI=1S/C13H10N4O2/c14-13-15-11(10-7-4-8-19-10)16-17(13)12(18)9-5-2-1-3-6-9/h1-8H,(H2,14,15,16)
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n/an/a 643n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(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 769n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32709
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-met...)
Show SMILES Cc1ccc(cc1)C(=O)n1nc(nc1N)-c1cccnc1
Show InChI InChI=1S/C15H13N5O/c1-10-4-6-11(7-5-10)14(21)20-15(16)18-13(19-20)12-3-2-8-17-9-12/h2-9H,1H3,(H2,16,18,19)
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n/an/a 796n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32674
PNG
(1-benzotriazolyl-(1-phenyl-3-pyridin-4-yl-4-pyrazo...)
Show SMILES O=C(c1cn(nc1-c1ccncc1)-c1ccccc1)n1nnc2ccccc12
Show InChI InChI=1S/C21H14N6O/c28-21(27-19-9-5-4-8-18(19)23-25-27)17-14-26(16-6-2-1-3-7-16)24-20(17)15-10-12-22-13-11-15/h1-14H
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n/an/a 973n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33459
PNG
((Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(3-nitro-4...)
Show SMILES Cc1ccc2nc([nH]c2c1)C(=Cc1ccc(N2CCCCC2)c(c1)[N+]([O-])=O)C#N
Show InChI InChI=1S/C22H21N5O2/c1-15-5-7-18-19(11-15)25-22(24-18)17(14-23)12-16-6-8-20(21(13-16)27(28)29)26-9-3-2-4-10-26/h5-8,11-13H,2-4,9-10H2,1H3,(H,24,25)
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n/an/a 1.02E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32676
PNG
((3-amino-1,2,4-triazol-4-yl)-(3,5-dimethylphenyl)m...)
Show SMILES Cc1cc(C)cc(c1)C(=O)n1cnnc1N
Show InChI InChI=1S/C11H12N4O/c1-7-3-8(2)5-9(4-7)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14)
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n/an/a 1.40E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(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 1.52E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33464
PNG
(2,6-dimethylbenzo-1,4-quinone 4-[O-(3-nitrobenzoyl...)
Show SMILES CC1=CC(C=C(C)C1=O)=NOC(=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H12N2O5/c1-9-6-12(7-10(2)14(9)18)16-22-15(19)11-4-3-5-13(8-11)17(20)21/h3-8H,1-2H3
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n/an/a 1.94E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32701
PNG
(1-benzotriazolyl(phenyl)methanone | Benzotriazol-1...)
Show SMILES O=C(c1ccccc1)n1nnc2ccccc12
Show InChI InChI=1S/C13H9N3O/c17-13(10-6-2-1-3-7-10)16-12-9-5-4-8-11(12)14-15-16/h1-9H
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n/an/a 2.01E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33468
PNG
(7-(2-fluorophenyl)-3-hydroxy-5-keto-3-phenyl-6,7-d...)
Show SMILES OC1(CSC2=C(C#N)C(CC(=O)N12)c1ccccc1F)c1ccccc1
Show InChI InChI=1S/C20H15FN2O2S/c21-17-9-5-4-8-14(17)15-10-18(24)23-19(16(15)11-22)26-12-20(23,25)13-6-2-1-3-7-13/h1-9,15,25H,10,12H2
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n/an/a 2.02E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33465
PNG
(1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]...)
Show SMILES COc1ccc(cc1)-c1nc(N)n(n1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C17H16N4O2/c1-23-14-9-7-13(8-10-14)16-19-17(18)21(20-16)15(22)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,18,19,20)
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n/an/a 2.05E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(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 2.07E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33449
PNG
((5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-p-tolyl...)
Show SMILES Cc1ccc(cc1)C(=O)n1nc(nc1N)-c1ccco1
Show InChI InChI=1S/C14H12N4O2/c1-9-4-6-10(7-5-9)13(19)18-14(15)16-12(17-18)11-3-2-8-20-11/h2-8H,1H3,(H2,15,16,17)
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n/an/a 2.09E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32696
PNG
(1-benzotriazolyl-(4-methylphenyl)methanone | Benzo...)
Show SMILES Cc1ccc(cc1)C(=O)n1nnc2ccccc12
Show InChI InChI=1S/C14H11N3O/c1-10-6-8-11(9-7-10)14(18)17-13-5-3-2-4-12(13)15-16-17/h2-9H,1H3
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n/an/a 2.29E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33436
PNG
(3-(2-furyl)-1-(2-methoxybenzoyl)-1H-1,2,4-triazol-...)
Show SMILES COc1ccccc1C(=O)n1nc(nc1N)-c1ccco1
Show InChI InChI=1S/C14H12N4O3/c1-20-10-6-3-2-5-9(10)13(19)18-14(15)16-12(17-18)11-7-4-8-21-11/h2-8H,1H3,(H2,15,16,17)
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n/an/a 2.48E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33437
PNG
((5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimetho...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1N)-c1ccccc1
Show InChI InChI=1S/C17H16N4O3/c1-23-13-9-8-12(10-14(13)24-2)16(22)21-17(18)19-15(20-21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,18,19,20)
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n/an/a 2.60E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33454
PNG
((5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-(4-meth...)
Show SMILES COc1ccc(cc1)C(=O)n1nc(nc1N)-c1ccco1
Show InChI InChI=1S/C14H12N4O3/c1-20-10-6-4-9(5-7-10)13(19)18-14(15)16-12(17-18)11-3-2-8-21-11/h2-8H,1H3,(H2,15,16,17)
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n/an/a 2.85E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33440
PNG
(1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)-2-phenyl-e...)
Show SMILES Nc1nc(nn1C(=O)Cc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C16H14N4O/c17-16-18-15(13-9-5-2-6-10-13)19-20(16)14(21)11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,17,18,19)
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n/an/a 3.21E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(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 3.85E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32728
PNG
(1-benzotriazolyl-[3-(3-methoxyphenyl)-1-phenyl-4-p...)
Show SMILES COc1cccc(c1)-c1nn(cc1C(=O)n1nnc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H17N5O2/c1-30-18-11-7-8-16(14-18)22-19(15-27(25-22)17-9-3-2-4-10-17)23(29)28-21-13-6-5-12-20(21)24-26-28/h2-15H,1H3
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n/an/a 3.93E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32722
PNG
((4-chlorophenyl)-[3-(2-furanyl)-5-(methylthio)-1,2...)
Show SMILES CSc1nc(nn1C(=O)c1ccc(Cl)cc1)-c1ccco1
Show InChI InChI=1S/C14H10ClN3O2S/c1-21-14-16-12(11-3-2-8-20-11)17-18(14)13(19)9-4-6-10(15)7-5-9/h2-8H,1H3
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n/an/a 3.96E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33433
PNG
(1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-1H-1,...)
Show SMILES Cc1onc(c1C(=O)n1nnc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C17H12N4O2/c1-11-15(16(19-23-11)12-7-3-2-4-8-12)17(22)21-14-10-6-5-9-13(14)18-20-21/h2-10H,1H3
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n/an/a 3.97E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33469
PNG
((4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) benzoate ...)
Show SMILES O=C(Oc1nsnc1N1CCOCC1)c1ccccc1
Show InChI InChI=1S/C13H13N3O3S/c17-13(10-4-2-1-3-5-10)19-12-11(14-20-15-12)16-6-8-18-9-7-16/h1-5H,6-9H2
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n/an/a 4.38E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32823
PNG
(1-benzotriazolyl-(1,3-diphenyl-4-pyrazolyl)methano...)
Show SMILES O=C(c1cn(nc1-c1ccccc1)-c1ccccc1)n1nnc2ccccc12
Show InChI InChI=1S/C22H15N5O/c28-22(27-20-14-8-7-13-19(20)23-25-27)18-15-26(17-11-5-2-6-12-17)24-21(18)16-9-3-1-4-10-16/h1-15H
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n/an/a 4.43E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33431
PNG
(3-(4-chlorophenyl)-1-(3,4-dimethoxybenzoyl)-1H-1,2...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1N)-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H15ClN4O3/c1-24-13-8-5-11(9-14(13)25-2)16(23)22-17(19)20-15(21-22)10-3-6-12(18)7-4-10/h3-9H,1-2H3,(H2,19,20,21)
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n/an/a 4.70E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33435
PNG
(3-(4-chlorophenyl)-1-(2-methoxybenzoyl)-1H-1,2,4-t...)
Show SMILES COc1ccccc1C(=O)n1nc(nc1N)-c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13ClN4O2/c1-23-13-5-3-2-4-12(13)15(22)21-16(18)19-14(20-21)10-6-8-11(17)9-7-10/h2-9H,1H3,(H2,18,19,20)
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n/an/a 5.41E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33447
PNG
((4-oxidanylidene-2,3-dihydro-1H-cyclopenta[c]chrom...)
Show SMILES O=C(Oc1ccc2c3CCCc3c(=O)oc2c1)c1ccco1
Show InChI InChI=1S/C17H12O5/c18-16-13-4-1-3-11(13)12-7-6-10(9-15(12)22-16)21-17(19)14-5-2-8-20-14/h2,5-9H,1,3-4H2
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n/an/a 6.22E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33432
PNG
(1-[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-...)
Show SMILES Cc1ccc(cc1)-c1nc(N)n(n1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C17H16N4O/c1-12-7-9-14(10-8-12)16-19-17(18)21(20-16)15(22)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,18,19,20)
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n/an/a 6.26E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32672
PNG
(MLS000097371 | N-[4-(1H-1,2,3-benzotriazol-1-ylcar...)
Show SMILES CCCC(=O)Nc1ccc(cc1)C(=O)n1nnc2ccccc12
Show InChI InChI=1S/C17H16N4O2/c1-2-5-16(22)18-13-10-8-12(9-11-13)17(23)21-15-7-4-3-6-14(15)19-20-21/h3-4,6-11H,2,5H2,1H3,(H,18,22)
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n/an/a 7.10E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33453
PNG
((3-Amino-[1,2,4]triazol-4-yl)-(4-methoxy-phenyl)-m...)
Show SMILES COc1ccc(cc1)C(=O)n1cnnc1N
Show InChI InChI=1S/C10H10N4O2/c1-16-8-4-2-7(3-5-8)9(15)14-6-12-13-10(14)11/h2-6H,1H3,(H2,11,13)
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n/an/a 7.59E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33445
PNG
((3,5-Dimethoxy-phenyl)-(3,5-dimethyl-pyrazol-1-yl)...)
Show SMILES COc1cc(OC)cc(c1)C(=O)n1nc(C)cc1C
Show InChI InChI=1S/C14H16N2O3/c1-9-5-10(2)16(15-9)14(17)11-6-12(18-3)8-13(7-11)19-4/h5-8H,1-4H3
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n/an/a 7.89E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33450
PNG
((5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-(4-chlo...)
Show SMILES Nc1nc(nn1C(=O)c1ccc(Cl)cc1)-c1ccco1
Show InChI InChI=1S/C13H9ClN4O2/c14-9-5-3-8(4-6-9)12(19)18-13(15)16-11(17-18)10-2-1-7-20-10/h1-7H,(H2,15,16,17)
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n/an/a 8.59E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33434
PNG
(1-(2-methyl-3-furoyl)-1H-1,2,3-benzotriazole | 1-b...)
Show SMILES Cc1occc1C(=O)n1nnc2ccccc12
Show InChI InChI=1S/C12H9N3O2/c1-8-9(6-7-17-8)12(16)15-11-5-3-2-4-10(11)13-14-15/h2-7H,1H3
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n/an/a 8.96E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32713
PNG
((3-amino-1,2,4-triazol-4-yl)-(4-methylphenyl)metha...)
Show SMILES Cc1ccc(cc1)C(=O)n1cnnc1N
Show InChI InChI=1S/C10H10N4O/c1-7-2-4-8(5-3-7)9(15)14-6-12-13-10(14)11/h2-6H,1H3,(H2,11,13)
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n/an/a 9.18E+3n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32675
PNG
(1-(3-bromo-4-methoxybenzoyl)-1H-1,2,3-benzotriazol...)
Show SMILES COc1ccc(cc1Br)C(=O)n1nnc2ccccc12
Show InChI InChI=1S/C14H10BrN3O2/c1-20-13-7-6-9(8-10(13)15)14(19)18-12-5-3-2-4-11(12)16-17-18/h2-8H,1H3
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n/an/a 1.07E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32667
PNG
(3-furancarboxylic acid [2-(2-furanyl)-4-(phenylimi...)
Show SMILES O=C(Oc1oc(nc1\C=N\c1ccccc1)-c1ccco1)c1ccoc1
Show InChI InChI=1S/C19H12N2O5/c22-18(13-8-10-23-12-13)26-19-15(11-20-14-5-2-1-3-6-14)21-17(25-19)16-7-4-9-24-16/h1-12H/b20-11+
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n/an/a 1.09E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32671
PNG
(3-(2-furyl)-5-(methylthio)-1-(2-thienylcarbonyl)-1...)
Show SMILES CSc1nc(nn1C(=O)c1cccs1)-c1ccco1
Show InChI InChI=1S/C12H9N3O2S2/c1-18-12-13-10(8-4-2-6-17-8)14-15(12)11(16)9-5-3-7-19-9/h2-7H,1H3
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n/an/a 1.16E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33472
PNG
((3,5-dimethyl-1-pyrazolyl)-(4-hydroxy-3-methoxyphe...)
Show SMILES COc1cc(ccc1O)C(=O)n1nc(C)cc1C
Show InChI InChI=1S/C13H14N2O3/c1-8-6-9(2)15(14-8)13(17)10-4-5-11(16)12(7-10)18-3/h4-7,16H,1-3H3
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n/an/a 1.18E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32695
PNG
(2-furancarboxylic acid [3-(1-tetrazolyl)phenyl] es...)
Show SMILES O=C(Oc1cccc(c1)-n1cnnn1)c1ccco1
Show InChI InChI=1S/C12H8N4O3/c17-12(11-5-2-6-18-11)19-10-4-1-3-9(7-10)16-8-13-14-15-16/h1-8H
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n/an/a 1.24E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33441
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(furan...)
Show SMILES Nc1nc(nn1C(=O)c1ccco1)-c1cccnc1
Show InChI InChI=1S/C12H9N5O2/c13-12-15-10(8-3-1-5-14-7-8)16-17(12)11(18)9-4-2-6-19-9/h1-7H,(H2,13,15,16)
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n/an/a 1.45E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32665
PNG
(2-furancarboxylic acid [5-amino-1-(4-methylphenyl)...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2ccco2)cc1N
Show InChI InChI=1S/C15H13N3O5S/c1-10-4-6-11(7-5-10)24(20,21)18-13(16)9-14(17-18)23-15(19)12-3-2-8-22-12/h2-9H,16H2,1H3
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CHEMBL
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n/an/a 1.61E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33466
PNG
(1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)butan...)
Show SMILES CCCC(=O)n1nc(nc1N)-c1cccnc1
Show InChI InChI=1S/C11H13N5O/c1-2-4-9(17)16-11(12)14-10(15-16)8-5-3-6-13-7-8/h3,5-7H,2,4H2,1H3,(H2,12,14,15)
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n/an/a 1.71E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33442
PNG
((4-acetylphenyl) 5-bromofuran-2-carboxylate | (4-e...)
Show SMILES CC(=O)c1ccc(OC(=O)c2ccc(Br)o2)cc1
Show InChI InChI=1S/C13H9BrO4/c1-8(15)9-2-4-10(5-3-9)17-13(16)11-6-7-12(14)18-11/h2-7H,1H3
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n/an/a 1.85E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33451
PNG
((5-chloranylquinolin-8-yl) furan-2-carboxylate | (...)
Show SMILES Clc1ccc(OC(=O)c2ccco2)c2ncccc12
Show InChI InChI=1S/C14H8ClNO3/c15-10-5-6-11(13-9(10)3-1-7-16-13)19-14(17)12-4-2-8-18-12/h1-8H
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n/an/a 2.16E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33438
PNG
(1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]...)
Show SMILES CCCC(=O)n1nc(nc1N)-c1ccc(OC)cc1
Show InChI InChI=1S/C13H16N4O2/c1-3-4-11(18)17-13(14)15-12(16-17)9-5-7-10(19-2)8-6-9/h5-8H,3-4H2,1-2H3,(H2,14,15,16)
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n/an/a 2.45E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33425
PNG
(5-(1-benzoyl-3-piperidinyl)-3-(phenylmethyl)-2H-tr...)
Show SMILES O=C(N1CCCC(C1)c1nc2n(Cc3ccccc3)nnc2c(=O)[nH]1)c1ccccc1
Show InChI InChI=1S/C23H22N6O2/c30-22-19-21(29(27-26-19)14-16-8-3-1-4-9-16)24-20(25-22)18-12-7-13-28(15-18)23(31)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,24,25,30)
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33458
PNG
(2-phenyl-N-propan-2-yl-benzamide | 2-phenyl-N-prop...)
Show SMILES CC(C)NC(=O)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C16H17NO/c1-12(2)17-16(18)15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-12H,1-2H3,(H,17,18)
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33474
PNG
(1-[1-ethyl-6-methyl-4-(4-phenyl-1-piperazinyl)-2-s...)
Show SMILES CCn1c(C)c(C(C)=O)c(nc1=S)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C19H24N4OS/c1-4-23-14(2)17(15(3)24)18(20-19(23)25)22-12-10-21(11-13-22)16-8-6-5-7-9-16/h5-9H,4,10-13H2,1-3H3
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33476
PNG
(4-Methyl-benzoic acid 4-{[(E)-4-chloro-phenylimino...)
Show SMILES Cc1ccc(cc1)C(=O)Oc1oc(nc1\C=N\c1ccc(Cl)cc1)-c1ccco1
Show InChI InChI=1S/C22H15ClN2O4/c1-14-4-6-15(7-5-14)21(26)29-22-18(13-24-17-10-8-16(23)9-11-17)25-20(28-22)19-3-2-12-27-19/h2-13H,1H3/b24-13+
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33452
PNG
((2-Methyl-benzyl)-pyridin-3-ylmethyl-amine | (2-me...)
Show SMILES Cc1ccccc1CNCc1cccnc1
Show InChI InChI=1S/C14H16N2/c1-12-5-2-3-7-14(12)11-16-10-13-6-4-8-15-9-13/h2-9,16H,10-11H2,1H3
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32705
PNG
(2-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)benzami...)
Show SMILES Cc1ccccc1C(=O)N=c1sccn1C
Show InChI InChI=1S/C12H12N2OS/c1-9-5-3-4-6-10(9)11(15)13-12-14(2)7-8-16-12/h3-8H,1-2H3
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32815
PNG
(1-benzotriazolyl-[3-(4-methoxyphenyl)-1-phenyl-4-p...)
Show SMILES COc1ccc(cc1)-c1nn(cc1C(=O)n1nnc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H17N5O2/c1-30-18-13-11-16(12-14-18)22-19(15-27(25-22)17-7-3-2-4-8-17)23(29)28-21-10-6-5-9-20(21)24-26-28/h2-15H,1H3
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32752
PNG
(MLS000535158 | N-(4-fluorophenyl)-3-([1,2,4]triazo...)
Show SMILES Fc1ccc(NC(=O)CCSc2nnc3ccc4ccccc4n23)cc1
Show InChI InChI=1S/C19H15FN4OS/c20-14-6-8-15(9-7-14)21-18(25)11-12-26-19-23-22-17-10-5-13-3-1-2-4-16(13)24(17)19/h1-10H,11-12H2,(H,21,25)
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33424
PNG
(1,3-benzodioxol-5-yl-[4-(4-fluorophenyl)-1-piperaz...)
Show SMILES Fc1ccc(cc1)N1CCN(CC1)C(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C18H17FN2O3/c19-14-2-4-15(5-3-14)20-7-9-21(10-8-20)18(22)13-1-6-16-17(11-13)24-12-23-16/h1-6,11H,7-10,12H2
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33444
PNG
(MLS000122922 | N-(2-Hydroxy-ethyl)-2-methyl-5-(4-o...)
Show SMILES Cc1ccc(cc1S(=O)(=O)NCCO)-c1n[nH]c(=O)c2ccccc12
Show InChI InChI=1S/C17H17N3O4S/c1-11-6-7-12(10-15(11)25(23,24)18-8-9-21)16-13-4-2-3-5-14(13)17(22)20-19-16/h2-7,10,18,21H,8-9H2,1H3,(H,20,22)
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33455
PNG
(6-[1-(4-Methoxy-phenyl)-meth-(E)-ylidene]-1,3-dime...)
Show SMILES COc1ccc(C=c2sc3=NC4(N(C)C(=O)N(C)C4(Nn3c2=O)c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C28H25N5O3S/c1-31-26(35)32(2)28(21-12-8-5-9-13-21)27(31,20-10-6-4-7-11-20)29-25-33(30-28)24(34)23(37-25)18-19-14-16-22(36-3)17-15-19/h4-18,30H,1-3H3
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33457
PNG
((4,7-dimethyl-2-oxidanylidene-chromen-5-yl) furan-...)
Show SMILES Cc1cc(OC(=O)c2ccco2)c2c(C)cc(=O)oc2c1
Show InChI InChI=1S/C16H12O5/c1-9-6-12-15(10(2)8-14(17)20-12)13(7-9)21-16(18)11-4-3-5-19-11/h3-8H,1-2H3
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33473
PNG
(2-(3-methoxyphenyl)-3,1-benzoxazin-4-one | 2-(3-me...)
Show SMILES COc1cccc(c1)-c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C15H11NO3/c1-18-11-6-4-5-10(9-11)14-16-13-8-3-2-7-12(13)15(17)19-14/h2-9H,1H3
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33482
PNG
(2-(2,6-dimethylphenoxy)-N'-[(6-nitro-1,3-benzo...)
Show SMILES Cc1cccc(C)c1OCC(=O)N[N-][CH+]c1cc2OCOc2cc1[N+]([O-])=O
Show InChI InChI=1S/C18H17N3O6/c1-11-4-3-5-12(2)18(11)25-9-17(22)20-19-8-13-6-15-16(27-10-26-15)7-14(13)21(23)24/h3-8H,9-10H2,1-2H3,(H,20,22)
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33426
PNG
((5-Amino-3-p-tolyl-[1,2,4]triazol-1-yl)-(3,4-dimet...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1N)-c1ccc(C)cc1
Show InChI InChI=1S/C18H18N4O3/c1-11-4-6-12(7-5-11)16-20-18(19)22(21-16)17(23)13-8-9-14(24-2)15(10-13)25-3/h4-10H,1-3H3,(H2,19,20,21)
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33427
PNG
((4,4-Dimethyl-1-thioxo-1,4-dihydro-[1,2]dithiolo[3...)
Show SMILES CC1(C)N(C(=O)c2ccco2)c2ccccc2-c2c1ssc2=S
Show InChI InChI=1S/C17H13NO2S3/c1-17(2)14-13(16(21)23-22-14)10-6-3-4-7-11(10)18(17)15(19)12-8-5-9-20-12/h3-9H,1-2H3
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32708
PNG
(3-({[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]...)
Show SMILES COc1cc(OC)cc(c1)-c1nnc(SCc2cccc(c2)C(O)=O)o1
Show InChI InChI=1S/C18H16N2O5S/c1-23-14-7-13(8-15(9-14)24-2)16-19-20-18(25-16)26-10-11-4-3-5-12(6-11)17(21)22/h3-9H,10H2,1-2H3,(H,21,22)
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33461
PNG
(2-({2-[(4-methylbenzyl)amino]-2-oxoethyl}sulfinyl)...)
Show SMILES Cc1ccc(CNC(=O)CS(=O)CC(O)=O)cc1
Show InChI InChI=1S/C12H15NO4S/c1-9-2-4-10(5-3-9)6-13-11(14)7-18(17)8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33471
PNG
(6-(4-methylphenyl)-2-(methylsulfonyl)-4-phenylthie...)
Show SMILES Cc1ccc(cc1)-c1cc(-c2ccccc2)c2c(N)c(sc2n1)S(C)(=O)=O
Show InChI InChI=1S/C21H18N2O2S2/c1-13-8-10-15(11-9-13)17-12-16(14-6-4-3-5-7-14)18-19(22)21(27(2,24)25)26-20(18)23-17/h3-12H,22H2,1-2H3
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PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33475
PNG
(Acetic acid 2-phenyl-4-[(E)-phenyliminomethyl]-oxa...)
Show SMILES CC(=O)Oc1oc(nc1\C=N\c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C18H14N2O3/c1-13(21)22-18-16(12-19-15-10-6-3-7-11-15)20-17(23-18)14-8-4-2-5-9-14/h2-12H,1H3/b19-12+
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33478
PNG
(MLS000568095 | N-(1-cyano-1,2-dimethyl-propyl)-2-[...)
Show SMILES CC(C)C(C)(NC(=O)CSc1nnc(n1C)C(F)(F)F)C#N
Show InChI InChI=1S/C12H16F3N5OS/c1-7(2)11(3,6-16)17-8(21)5-22-10-19-18-9(20(10)4)12(13,14)15/h7H,5H2,1-4H3,(H,17,21)
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32748
PNG
(1-benzyl-3,5-dimethyl-pyrazole-4-carboxylic acid [...)
Show SMILES Cc1cc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)no1
Show InChI InChI=1S/C19H20N4O4/c1-12-9-16(22-27-12)20-17(24)11-26-19(25)18-13(2)21-23(14(18)3)10-15-7-5-4-6-8-15/h4-9H,10-11H2,1-3H3,(H,20,22,24)
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PCBioAssay
n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32753
PNG
(2-(cyclohexanecarbonylamino)acetic acid [2-(4-cyan...)
Show SMILES O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C18H21N3O4/c19-10-13-6-8-15(9-7-13)21-16(22)12-25-17(23)11-20-18(24)14-4-2-1-3-5-14/h6-9,14H,1-5,11-12H2,(H,20,24)(H,21,22)
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PCBioAssay
n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33429
PNG
(MLS000082068 | N-[5,7-bis(4-chlorophenyl)-1,5,6,7-...)
Show SMILES Clc1ccc(cc1)C1CC(c2ccc(Cl)cc2)n2nc(NC(=O)c3ccco3)nc2N1
Show InChI InChI=1S/C22H17Cl2N5O2/c23-15-7-3-13(4-8-15)17-12-18(14-5-9-16(24)10-6-14)29-22(25-17)27-21(28-29)26-20(30)19-2-1-11-31-19/h1-11,17-18H,12H2,(H2,25,26,27,28,30)
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33460
PNG
(MLS000521347 | N-(4-methylphenyl)-1-(4-methylpheny...)
Show SMILES Cc1ccc(NC(=O)C2(CC2)S(=O)(=O)c2ccc(C)cc2)cc1
Show InChI InChI=1S/C18H19NO3S/c1-13-3-7-15(8-4-13)19-17(20)18(11-12-18)23(21,22)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3,(H,19,20)
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PCBioAssay
n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33463
PNG
(2-(4-ethylphenyl)-2-oxoethyl 2-thiophenecarboxylat...)
Show SMILES CCc1ccc(cc1)C(=O)COC(=O)c1cccs1
Show InChI InChI=1S/C15H14O3S/c1-2-11-5-7-12(8-6-11)13(16)10-18-15(17)14-4-3-9-19-14/h3-9H,2,10H2,1H3
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33467
PNG
((6Z)-6-[3-ethoxy-4-(2-phenoxyethoxy)benzylidene]-7...)
Show SMILES CCOc1cc(C=c2c(=O)[nH]c3cc(=C)on3c2=N)ccc1OCCOc1ccccc1
Show InChI InChI=1S/C24H23N3O5/c1-3-29-21-15-17(9-10-20(21)31-12-11-30-18-7-5-4-6-8-18)14-19-23(25)27-22(26-24(19)28)13-16(2)32-27/h4-10,13-15,25H,2-3,11-12H2,1H3,(H,26,28)
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33430
PNG
(2-[4-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]...)
Show SMILES FC(F)(F)c1cnc(Oc2ccc(cc2)-c2nnco2)c(Cl)c1
Show InChI InChI=1S/C14H7ClF3N3O2/c15-11-5-9(14(16,17)18)6-19-13(11)23-10-3-1-8(2-4-10)12-21-20-7-22-12/h1-7H
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PCBioAssay
n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33443
PNG
(4-[(E)-2-methyl-3-phenyl-allyl]piperazine-1-carbox...)
Show SMILES CCOC(=O)N1CCN(C\C(C)=C\c2ccccc2)CC1
Show InChI InChI=1S/C17H24N2O2/c1-3-21-17(20)19-11-9-18(10-12-19)14-15(2)13-16-7-5-4-6-8-16/h4-8,13H,3,9-12,14H2,1-2H3/b15-13+
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PCBioAssay
n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33446
PNG
(3-Chloro-4-morpholin-4-yl-1-phenyl-pyrrole-2,5-dio...)
Show SMILES ClC1=C(N2CCOCC2)C(=O)N(C1=O)c1ccccc1
Show InChI InChI=1S/C14H13ClN2O3/c15-11-12(16-6-8-20-9-7-16)14(19)17(13(11)18)10-4-2-1-3-5-10/h1-5H,6-9H2
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32706
PNG
(4-Amino-5,7-dimethoxy-2-pentafluoroethyl-quinoline...)
Show SMILES COc1cc(OC)c2c(N)c(C#N)c(nc2c1)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C14H10F5N3O2/c1-23-6-3-8-10(9(4-6)24-2)11(21)7(5-20)12(22-8)13(15,16)14(17,18)19/h3-4H,1-2H3,(H2,21,22)
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PCBioAssay
n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33422
PNG
(1-(2-phenylethyl)-N-(2-pyridinylmethyl)-4-triazole...)
Show SMILES O=C(NCc1ccccn1)c1cn(CCc2ccccc2)nn1
Show InChI InChI=1S/C17H17N5O/c23-17(19-12-15-8-4-5-10-18-15)16-13-22(21-20-16)11-9-14-6-2-1-3-7-14/h1-8,10,13H,9,11-12H2,(H,19,23)
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33456
PNG
((4-methyl-2-oxidanylidene-chromen-7-yl) ethanoate ...)
Show SMILES CC(=O)Oc1ccc2c(C)cc(=O)oc2c1
Show InChI InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33423
PNG
(Cyclobutanecarboxylic acid (4-oxo-3,4-dihydro-quin...)
Show SMILES O=C(C1CCC1)N(CCc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C22H23N3O2/c26-21-18-11-4-5-12-19(18)23-20(24-21)15-25(22(27)17-9-6-10-17)14-13-16-7-2-1-3-8-16/h1-5,7-8,11-12,17H,6,9-10,13-15H2,(H,23,24,26)
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33428
PNG
(2-methyl-N-[4-methyl-5-(2-phenylethanoylamino)pyri...)
Show SMILES CC(C)C(=O)Nc1cc(C)c(NC(=O)Cc2ccccc2)cn1
Show InChI InChI=1S/C18H21N3O2/c1-12(2)18(23)21-16-9-13(3)15(11-19-16)20-17(22)10-14-7-5-4-6-8-14/h4-9,11-12H,10H2,1-3H3,(H,20,22)(H,19,21,23)
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33462
PNG
(1-[bis(2-methylpropyl)sulfamoyl]-N-[2-(4-chlorophe...)
Show SMILES CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(CC1)C(=O)NCCc1ccc(Cl)cc1
Show InChI InChI=1S/C22H36ClN3O3S/c1-17(2)15-26(16-18(3)4)30(28,29)25-13-10-20(11-14-25)22(27)24-12-9-19-5-7-21(23)8-6-19/h5-8,17-18,20H,9-16H2,1-4H3,(H,24,27)
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33470
PNG
((5Z)-2-phenyl-5-(2-thenylidene)-2-thiazolin-4-one ...)
Show SMILES O=C1N=C(S\C1=C/c1cccs1)c1ccccc1
Show InChI InChI=1S/C14H9NOS2/c16-13-12(9-11-7-4-8-17-11)18-14(15-13)10-5-2-1-3-6-10/h1-9H/b12-9-
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33477
PNG
((2S)-2-[(1-methyl-3-phenyl-propyl)carbamoylamino]p...)
Show SMILES COC(=O)[C@H](C)NC(=O)NC(C)CCc1ccccc1
Show InChI InChI=1S/C15H22N2O3/c1-11(9-10-13-7-5-4-6-8-13)16-15(19)17-12(2)14(18)20-3/h4-8,11-12H,9-10H2,1-3H3,(H2,16,17,19)/t11?,12-/m0/s1
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33479
PNG
(2-[1-(2-furanyl)ethylimino]-N-[3-(trifluoromethyl)...)
Show SMILES CC(\N=c1/ccccn1C(=O)Nc1cccc(c1)C(F)(F)F)c1ccco1
Show InChI InChI=1S/C19H16F3N3O2/c1-13(16-8-5-11-27-16)23-17-9-2-3-10-25(17)18(26)24-15-7-4-6-14(12-15)19(20,21)22/h2-13H,1H3,(H,24,26)/b23-17+
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
HTS was performed on a total of 33,068 compounds of the MLSCN library, 23,017 of which were not in the mixture HTS plates used previously. These comp...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PV6HQB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%