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Found 1106 hits Enz. Inhib. hit(s) with Target = 'Factor XIIa' AND taxid = 9606   
Target
(Institution)
LigandTarget
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))
BDBM22741
PNG
(1-(3,4-dimethylphenyl)-2-phenylethane-1,2-dione | ...)
Show SMILES Cc1ccc(cc1C)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C16H14O2/c1-11-8-9-14(10-12(11)2)16(18)15(17)13-6-4-3-5-7-13/h3-10H,1-2H3
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PubMed
4.10 -47.9n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22850
PNG
(1,2-Dione-Based Compound, 7 | 1,2-dicyclohexyletha...)
Show SMILES O=C(C1CCCCC1)C(=O)C1CCCCC1
Show InChI InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2
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PubMed
5 -47.4n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22759
PNG
(1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-...)
Show SMILES O=C(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H
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5.60 -47.1n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22759
PNG
(1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-...)
Show SMILES O=C(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H
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PubMed
5.60 -47.1n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22859
PNG
(1,2-Dione-Based Compound, 16 | 1,2-dihydroaceanthr...)
Show SMILES O=c1c2cccc3cc4ccccc4c(c23)c1=O
Show InChI InChI=1S/C16H8O2/c17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18/h1-8H
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PubMed
7.70 -46.3n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22748
PNG
(1-(4-methyl-3-nitrophenyl)-2-phenylethane-1,2-dion...)
Show SMILES Cc1ccc(cc1[N+]([O-])=O)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C15H11NO4/c1-10-7-8-12(9-13(10)16(19)20)15(18)14(17)11-5-3-2-4-6-11/h2-9H,1H3
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PubMed
7.90 -46.2n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22842
PNG
(1-dodecyl-2,3-dihydro-1H-indole-2,3-dione | CHEMBL...)
Show SMILES CCCCCCCCCCCCN1C(=O)C(=O)c2ccccc12
Show InChI InChI=1S/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-13-16-21-18-15-12-11-14-17(18)19(22)20(21)23/h11-12,14-15H,2-10,13,16H2,1H3
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8 -46.2n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22745
PNG
(1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)ethane-1...)
Show SMILES COc1ccc(cc1OC)C(=O)C(=O)c1ccccc1Cl
Show InChI InChI=1S/C16H13ClO4/c1-20-13-8-7-10(9-14(13)21-2)15(18)16(19)11-5-3-4-6-12(11)17/h3-9H,1-2H3
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8.90 -46.0n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22845
PNG
(1-{[4-({4-[(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)me...)
Show SMILES O=C1N(Cc2ccc(Cc3ccc(CN4C(=O)C(=O)c5ccccc45)cc3)cc2)c2ccccc2C1=O
Show InChI InChI=1S/C31H22N2O4/c34-28-24-5-1-3-7-26(24)32(30(28)36)18-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)19-33-27-8-4-2-6-25(27)29(35)31(33)37/h1-16H,17-19H2
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10 -45.7n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22742
PNG
(1-(4-methoxyphenyl)-2-phenylethane-1,2-dione | Ben...)
Show SMILES COc1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C15H12O3/c1-18-13-9-7-12(8-10-13)15(17)14(16)11-5-3-2-4-6-11/h2-10H,1H3
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10.3 -45.6n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22843
PNG
(1-hexadecyl-2,3-dihydro-1H-indole-2,3-dione | Isat...)
Show SMILES CCCCCCCCCCCCCCCCN1C(=O)C(=O)c2ccccc12
Show InChI InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-22-19-16-15-18-21(22)23(26)24(25)27/h15-16,18-19H,2-14,17,20H2,1H3
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11 -45.4n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22722
PNG
(1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...)
Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
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PubMed
14.7 -44.7n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22722
PNG
(1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...)
Show SMILES O=C(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
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14.7 -44.7n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22737
PNG
(1-(4-chlorophenyl)-2-phenylethane-1,2-dione | Benz...)
Show SMILES Clc1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C14H9ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H
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PubMed
18.2 -44.2n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22746
PNG
(1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione...)
Show SMILES BrCc1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C15H11BrO2/c16-10-11-6-8-13(9-7-11)15(18)14(17)12-4-2-1-3-5-12/h1-9H,10H2
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PubMed
21.3 -43.8n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22738
PNG
(1-(4-chlorophenyl)-2-(4-methylphenyl)ethane-1,2-di...)
Show SMILES Cc1ccc(cc1)C(=O)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H11ClO2/c1-10-2-4-11(5-3-10)14(17)15(18)12-6-8-13(16)9-7-12/h2-9H,1H3
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PubMed
22.8 -43.6n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22734
PNG
(1,2-bis(3,5-difluorophenyl)ethane-1,2-dione | Benz...)
Show SMILES Fc1cc(F)cc(c1)C(=O)C(=O)c1cc(F)cc(F)c1
Show InChI InChI=1S/C14H6F4O2/c15-9-1-7(2-10(16)5-9)13(19)14(20)8-3-11(17)6-12(18)4-8/h1-6H
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23.4 -43.6n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XII (FXII)


(Homo sapiens (Human))
BDBM218840
PNG
(TATA-FXII618 (14))
Show SMILES CSCCC(=O)N1CN(CN(C1)C(=O)CCSC)C(=O)CCSC
Show InChI InChI=1S/C15H27N3O3S3/c1-22-7-4-13(19)16-10-17(14(20)5-8-23-2)12-18(11-16)15(21)6-9-24-3/h4-12H2,1-3H3
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25n/an/an/an/an/an/an/an/a



University of Glasgow



Assay Description
The inhibition of plasma kallikrein and coagulation factor FXII was assessed by incubating the proteases with bicyclic peptide (twofold dilutions) an...


Chembiochem 18: 387-395 (2017)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22749
PNG
(1-(4-nitrophenyl)-2-phenylethane-1,2-dione | Benzi...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C14H9NO4/c16-13(10-4-2-1-3-5-10)14(17)11-6-8-12(9-7-11)15(18)19/h1-9H
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30.6 -42.9n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22795
PNG
(1-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indole-2...)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H10ClNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2
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32 -42.8n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22739
PNG
(1-(4-methylphenyl)-2-phenylethane-1,2-dione | Benz...)
Show SMILES Cc1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C15H12O2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10H,1H3
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33.3 -42.7n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22804
PNG
(1-{[(2-bromophenyl)amino]methyl}-2,3-dihydro-1H-in...)
Show SMILES Brc1ccccc1NCN1C(=O)C(=O)c2ccccc12
Show InChI InChI=1S/C15H11BrN2O2/c16-11-6-2-3-7-12(11)17-9-18-13-8-4-1-5-10(13)14(19)15(18)20/h1-8,17H,9H2
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47 -41.8n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22857
PNG
(1,2-Dione-Based Compound, 14 | 9,10-dihydrophenant...)
Show SMILES O=C1C(=O)c2ccccc2-c2ccccc12
Show InChI InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H
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52 -41.6n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22782
PNG
(2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione |...)
Show SMILES ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O
Show InChI InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11
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PubMed
57.4 -41.3n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22740
PNG
(1,2-bis(4-methylphenyl)ethane-1,2-dione | Benzil-b...)
Show SMILES Cc1ccc(cc1)C(=O)C(=O)c1ccc(C)cc1
Show InChI InChI=1S/C16H14O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H3
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PubMed
60.4 -41.2n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22796
PNG
(1-[(3,4-dichlorophenyl)methyl]-2,3-dihydro-1H-indo...)
Show SMILES Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1Cl
Show InChI InChI=1S/C15H9Cl2NO2/c16-11-6-5-9(7-12(11)17)8-18-13-4-2-1-3-10(13)14(19)15(18)20/h1-7H,8H2
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67 -40.9n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22743
PNG
(1,2-bis(4-methoxyphenyl)ethane-1,2-dione | Benzil-...)
Show SMILES COc1ccc(cc1)C(=O)C(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C16H14O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
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70.2 -40.8n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22743
PNG
(1,2-bis(4-methoxyphenyl)ethane-1,2-dione | Benzil-...)
Show SMILES COc1ccc(cc1)C(=O)C(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C16H14O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
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70.2 -40.8n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22736
PNG
(4-(2-oxo-2-phenylacetyl)benzoic acid | Benzil-base...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C15H10O4/c16-13(10-4-2-1-3-5-10)14(17)11-6-8-12(9-7-11)15(18)19/h1-9H,(H,18,19)
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71.5 -40.8n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22753
PNG
(1,2-bis(5-bromo-2-hydroxyphenyl)ethane-1,2-dione |...)
Show SMILES Oc1ccc(Br)cc1C(=O)C(=O)c1cc(Br)ccc1O
Show InChI InChI=1S/C14H8Br2O4/c15-7-1-3-11(17)9(5-7)13(19)14(20)10-6-8(16)2-4-12(10)18/h1-6,17-18H
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72.7 -40.7n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22731
PNG
(1,2-bis(4-chlorophenyl)ethane-1,2-dione | Benzil-b...)
Show SMILES Clc1ccc(cc1)C(=O)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C14H8Cl2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
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106 -39.8n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22858
PNG
(1,2-Dione-Based Compound, 15 | 2-nitro-9,10-dihydr...)
Show SMILES [O-][N+](=O)c1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H
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107 -39.8n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22802
PNG
(1-[(naphthalen-2-ylamino)methyl]-2,3-dihydro-1H-in...)
Show SMILES O=C1N(CNc2ccc3ccccc3c2)c2ccccc2C1=O
Show InChI InChI=1S/C19H14N2O2/c22-18-16-7-3-4-8-17(16)21(19(18)23)12-20-15-10-9-13-5-1-2-6-14(13)11-15/h1-11,20H,12H2
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110 -39.7n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22744
PNG
(1,2-bis(3-methoxyphenyl)ethane-1,2-dione | Benzil-...)
Show SMILES COc1cccc(c1)C(=O)C(=O)c1cccc(OC)c1
Show InChI InChI=1S/C16H14O4/c1-19-13-7-3-5-11(9-13)15(17)16(18)12-6-4-8-14(10-12)20-2/h3-10H,1-2H3
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139 -39.1n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22730
PNG
(1,2-bis(4-fluorophenyl)ethane-1,2-dione | Benzil-b...)
Show SMILES Fc1ccc(cc1)C(=O)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C14H8F2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
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167 -38.7n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22853
PNG
(1,2-Dione-Based Compound, 10 | 1,2-dihydroacenapht...)
Show SMILES O=c1c2cccc3cccc(c23)c1=O
Show InChI InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H
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170 -38.6n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22805
PNG
(1-{[(4-bromophenyl)amino]methyl}-2,3-dihydro-1H-in...)
Show SMILES Brc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H11BrN2O2/c16-10-5-7-11(8-6-10)17-9-18-13-4-2-1-3-12(13)14(19)15(18)20/h1-8,17H,9H2
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170 -38.6n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22803
PNG
(1-{[(4-chlorophenyl)amino]methyl}-2,3-dihydro-1H-i...)
Show SMILES Clc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C15H11ClN2O2/c16-10-5-7-11(8-6-10)17-9-18-13-4-2-1-3-12(13)14(19)15(18)20/h1-8,17H,9H2
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200 -38.2n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22750
PNG
(1-(2,4-dinitrophenyl)-2-phenylethane-1,2-dione | B...)
Show SMILES [O-][N+](=O)c1ccc(C(=O)C(=O)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H8N2O6/c17-13(9-4-2-1-3-5-9)14(18)11-7-6-10(15(19)20)8-12(11)16(21)22/h1-8H
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209 -38.1n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22735
PNG
(1,2-bis(3,4,5-trifluorophenyl)ethane-1,2-dione | B...)
Show SMILES Fc1cc(cc(F)c1F)C(=O)C(=O)c1cc(F)c(F)c(F)c1
Show InChI InChI=1S/C14H4F6O2/c15-7-1-5(2-8(16)11(7)19)13(21)14(22)6-3-9(17)12(20)10(18)4-6/h1-4H
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259 -37.6n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22818
PNG
(5-bromo-1-(2-methylprop-2-en-1-yl)-2,3-dihydro-1H-...)
Show SMILES CC(=C)CN1C(=O)C(=O)c2cc(Br)ccc12
Show InChI InChI=1S/C12H10BrNO2/c1-7(2)6-14-10-4-3-8(13)5-9(10)11(15)12(14)16/h3-5H,1,6H2,2H3
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280 -37.4n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XII (FXII)


(Homo sapiens (Human))
BDBM218838
PNG
(TATB-FXII618 (15) | TATB-PK15 (11))
Show SMILES CSCC(=O)N1CN(CN(C1)C(=O)CSC)C(=O)CSC
Show InChI InChI=1S/C12H21N3O3S3/c1-19-4-10(16)13-7-14(11(17)5-20-2)9-15(8-13)12(18)6-21-3/h4-9H2,1-3H3
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340n/an/an/an/an/an/an/an/a



University of Glasgow



Assay Description
The inhibition of plasma kallikrein and coagulation factor FXII was assessed by incubating the proteases with bicyclic peptide (twofold dilutions) an...


Chembiochem 18: 387-395 (2017)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22732
PNG
(1,2-bis(2-chlorophenyl)ethane-1,2-dione | Benzil-b...)
Show SMILES Clc1ccccc1C(=O)C(=O)c1ccccc1Cl
Show InChI InChI=1S/C14H8Cl2O2/c15-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16/h1-8H
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353 -36.8n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22758
PNG
(1-(2,3,4,5,6-pentachlorophenyl)-2-(2,3,4,5,6-penta...)
Show SMILES Fc1c(F)c(F)c(C(=O)C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(F)c1F
Show InChI InChI=1S/C14Cl5F5O2/c15-3-1(4(16)6(18)7(19)5(3)17)13(25)14(26)2-8(20)10(22)12(24)11(23)9(2)21
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380 -36.6n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22751
PNG
(1,2-bis(3-nitrophenyl)ethane-1,2-dione | Benzil-ba...)
Show SMILES [O-][N+](=O)c1cccc(c1)C(=O)C(=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H8N2O6/c17-13(9-3-1-5-11(7-9)15(19)20)14(18)10-4-2-6-12(8-10)16(21)22/h1-8H
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397 -36.5n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM108115
PNG
(US8598206, Table 6, 24)
Show SMILES COC(=O)N1CCC(CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C36H53N7O6S/c1-49-36(46)43-22-18-26(19-23-43)8-5-9-32(42-50(47,48)25-29-6-3-2-4-7-29)35(45)41-31(15-12-27-16-20-39-21-17-27)34(44)40-24-28-10-13-30(14-11-28)33(37)38/h2-4,6-7,10-11,13-14,26-27,31-32,39,42H,5,8-9,12,15-25H2,1H3,(H3,37,38)(H,40,44)(H,41,45)/t31-,32+/m0/s1
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US Patent
400n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human alpha-FXIIa was determined by the method described in [0092]-[0098] using activated human alpha-Factor XII (activated Hageman Fac...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22799
PNG
(1-{[(4-ethylphenyl)amino]methyl}-2,3-dihydro-1H-in...)
Show SMILES CCc1ccc(NCN2C(=O)C(=O)c3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O2/c1-2-12-7-9-13(10-8-12)18-11-19-15-6-4-3-5-14(15)16(20)17(19)21/h3-10,18H,2,11H2,1H3
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410 -36.5n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22848
PNG
(1,2-Dione-Based Compound, 5 | 1,2-bis(4-nitropheny...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)C(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C14H8N2O6/c17-13(9-1-5-11(6-2-9)15(19)20)14(18)10-3-7-12(8-4-10)16(21)22/h1-8H
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470 -36.1n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


Citation and Details
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM108096
PNG
(US8598206, Table 6, 5)
Show SMILES CC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C35H51N7O5S/c1-25(43)42-21-17-27(18-22-42)10-14-32(41-48(46,47)24-29-5-3-2-4-6-29)35(45)40-31(13-9-26-15-19-38-20-16-26)34(44)39-23-28-7-11-30(12-8-28)33(36)37/h2-8,11-12,26-27,31-32,38,41H,9-10,13-24H2,1H3,(H3,36,37)(H,39,44)(H,40,45)/t31-,32+/m0/s1
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US Patent
530n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human alpha-FXIIa was determined by the method described in [0092]-[0098] using activated human alpha-Factor XII (activated Hageman Fac...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM108105
PNG
(US8598206, Table 6, 14)
Show SMILES CNC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C35H52N8O5S/c1-38-35(46)43-21-17-26(18-22-43)10-14-31(42-49(47,48)24-28-5-3-2-4-6-28)34(45)41-30(13-9-25-15-19-39-20-16-25)33(44)40-23-27-7-11-29(12-8-27)32(36)37/h2-8,11-12,25-26,30-31,39,42H,9-10,13-24H2,1H3,(H3,36,37)(H,38,46)(H,40,44)(H,41,45)/t30-,31+/m0/s1
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US Patent
550n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human alpha-FXIIa was determined by the method described in [0092]-[0098] using activated human alpha-Factor XII (activated Hageman Fac...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
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