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PubChem AID 852

Compile Data Set for Download or QSAR

Found 649 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))
BDBM33902
PNG
(3-[(4-tert-butylbenzoyl)amino]-1H-1,2,4-triazole-5...)
Show SMILES COC(=O)c1nnc(NC(=O)c2ccc(cc2)C(C)(C)C)[nH]1
Show InChI InChI=1S/C15H18N4O3/c1-15(2,3)10-7-5-9(6-8-10)12(20)17-14-16-11(18-19-14)13(21)22-4/h5-8H,1-4H3,(H2,16,17,18,19,20)
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n/an/a 10.4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33857
PNG
(MLS000708242 | SMR000287709 | [5-amino-3-(2-furany...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1N)-c1ccco1
Show InChI InChI=1S/C15H14N4O4/c1-21-10-6-5-9(8-12(10)22-2)14(20)19-15(16)17-13(18-19)11-4-3-7-23-11/h3-8H,1-2H3,(H2,16,17,18)
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n/an/a 23.6n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33896
PNG
(3-[(4-fluorobenzoyl)amino]-1H-1,2,4-triazole-5-car...)
Show SMILES COC(=O)c1nnc(NC(=O)c2ccc(F)cc2)[nH]1
Show InChI InChI=1S/C11H9FN4O3/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 29.6n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM45605
PNG
(1-benzoyl-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-a...)
Show SMILES COc1ccc(cc1)-c1nc(N)n(n1)C(=O)c1ccccc1
Show InChI InChI=1S/C16H14N4O2/c1-22-13-9-7-11(8-10-13)14-18-16(17)20(19-14)15(21)12-5-3-2-4-6-12/h2-10H,1H3,(H2,17,18,19)
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n/an/a 44.0n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM45651
PNG
((6-methyl-3-nitro-2-oxidanylidene-1H-pyridin-4-yl)...)
Show SMILES COc1ccc(\C=C\C(=O)Oc2cc(C)[nH]c(=O)c2[N+]([O-])=O)cc1OC
Show InChI InChI=1S/C17H16N2O7/c1-10-8-14(16(19(22)23)17(21)18-10)26-15(20)7-5-11-4-6-12(24-2)13(9-11)25-3/h4-9H,1-3H3,(H,18,21)/b7-5+
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n/an/a 49.5n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(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 72.0n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33843
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-flu...)
Show SMILES Nc1nc(nn1C(=O)c1ccc(F)cc1)-c1cccnc1
Show InChI InChI=1S/C14H10FN5O/c15-11-5-3-9(4-6-11)13(21)20-14(16)18-12(19-20)10-2-1-7-17-8-10/h1-8H,(H2,16,18,19)
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n/an/a 80.8n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(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 89.9n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
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/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(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 159n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33906
PNG
(5-amino-1-(4-methoxybenzoyl)pyrazole-4-carbonitril...)
Show SMILES COc1ccc(cc1)C(=O)n1ncc(C#N)c1N
Show InChI InChI=1S/C12H10N4O2/c1-18-10-4-2-8(3-5-10)12(17)16-11(14)9(6-13)7-15-16/h2-5,7H,14H2,1H3
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n/an/a 195n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM45636
PNG
(MLS000708241 | SMR000287708 | [5-amino-3-(2-furany...)
Show SMILES Nc1nc(nn1C(=O)c1ccc(F)cc1)-c1ccco1
Show InChI InChI=1S/C13H9FN4O2/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 237n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33856
PNG
(MLS000708243 | SMR000287710 | [5-amino-3-(2-furany...)
Show SMILES Nc1nc(nn1C(=O)c1ccccc1Cl)-c1ccco1
Show InChI InChI=1S/C13H9ClN4O2/c14-9-5-2-1-4-8(9)12(19)18-13(15)16-11(17-18)10-6-3-7-20-10/h1-7H,(H2,15,16,17)
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n/an/a 238n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
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/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33882
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chl...)
Show SMILES Nc1nc(nn1C(=O)c1ccc(Cl)cc1)-c1cccnc1
Show InChI InChI=1S/C14H10ClN5O/c15-11-5-3-9(4-6-11)13(21)20-14(16)18-12(19-20)10-2-1-7-17-8-10/h1-8H,(H2,16,18,19)
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n/an/a 327n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32801
PNG
(1,3-benzodioxol-5-yl(1-benzotriazolyl)methanone | ...)
Show SMILES O=C(c1ccc2OCOc2c1)n1nnc2ccccc12
Show InChI InChI=1S/C14H9N3O3/c18-14(9-5-6-12-13(7-9)20-8-19-12)17-11-4-2-1-3-10(11)15-16-17/h1-7H,8H2
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n/an/a 366n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
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/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32934
PNG
(MLS000419584 | N-([1,3]dioxolo[4,5-f][1,3]benzothi...)
Show SMILES O=C(Nc1nc2cc3OCOc3cc2s1)c1ccco1
Show InChI InChI=1S/C13H8N2O4S/c16-12(8-2-1-3-17-8)15-13-14-7-4-9-10(19-6-18-9)5-11(7)20-13/h1-5H,6H2,(H,14,15,16)
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n/an/a 455n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32945
PNG
((4-methyl-5-thioxo-1,2,4-triazol-1-yl)-(p-tolyl)me...)
Show SMILES Cc1ccc(cc1)C(=O)n1ncn(C)c1=S
Show InChI InChI=1S/C11H11N3OS/c1-8-3-5-9(6-4-8)10(15)14-11(16)13(2)7-12-14/h3-7H,1-2H3
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n/an/a 498n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM45587
PNG
((3-amino-1,2,4-triazol-4-yl)-(3-methylphenyl)metha...)
Show SMILES Cc1cccc(c1)C(=O)n1cnnc1N
Show InChI InChI=1S/C10H10N4O/c1-7-3-2-4-8(5-7)9(15)14-6-12-13-10(14)11/h2-6H,1H3,(H2,11,13)
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n/an/a 500n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33601
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(2-met...)
Show SMILES COc1ccccc1C(=O)n1nc(nc1N)-c1cccnc1
Show InChI InChI=1S/C15H13N5O2/c1-22-12-7-3-2-6-11(12)14(21)20-15(16)18-13(19-20)10-5-4-8-17-9-10/h2-9H,1H3,(H2,16,18,19)
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n/an/a 503n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM45553
PNG
(2,6-dimethylbenzo-1,4-quinone 4-[O-(3,4,5-trimetho...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)ON=C1C=C(C)C(=O)C(C)=C1
Show InChI InChI=1S/C18H19NO6/c1-10-6-13(7-11(2)16(10)20)19-25-18(21)12-8-14(22-3)17(24-5)15(9-12)23-4/h6-9H,1-5H3
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n/an/a 533n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50314728
PNG
(4-(4-methoxybenzoyloxyimino)-2,6-dimethylcyclohexa...)
Show SMILES COc1ccc(cc1)C(=O)ON=C1C=C(C)C(=O)C(C)=C1
Show InChI InChI=1S/C16H15NO4/c1-10-8-13(9-11(2)15(10)18)17-21-16(19)12-4-6-14(20-3)7-5-12/h4-9H,1-3H3
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n/an/a 574n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM45606
PNG
(MLS000672621 | N-({4-ethyl-5-[(2-oxo-2-phenylethyl...)
Show SMILES CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1
Show InChI InChI=1S/C22H24N4O3S/c1-3-26-20(14-23-21(28)13-16-9-11-18(29-2)12-10-16)24-25-22(26)30-15-19(27)17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3,(H,23,28)
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n/an/a 595n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM34732
PNG
(2-methylbenzo-1,4-quinone 4-[O-(3,4,5-trimethoxybe...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)ON=C1C=CC(=O)C(C)=C1
Show InChI InChI=1S/C17H17NO6/c1-10-7-12(5-6-13(10)19)18-24-17(20)11-8-14(21-2)16(23-4)15(9-11)22-3/h5-9H,1-4H3
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n/an/a 623n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
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/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32896
PNG
(MLS000679754 | N-(2-butyl-1,2,3,4-tetrazol-5-yl)-N...)
Show SMILES CCCCn1nnc(n1)N(C(=O)c1cccs1)C(=O)c1cccs1
Show InChI InChI=1S/C15H15N5O2S2/c1-2-3-8-19-17-15(16-18-19)20(13(21)11-6-4-9-23-11)14(22)12-7-5-10-24-12/h4-7,9-10H,2-3,8H2,1H3
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n/an/a 650n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32806
PNG
(1-benzotriazolyl-(3,4-dimethoxyphenyl)methanone | ...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nnc2ccccc12
Show InChI InChI=1S/C15H13N3O3/c1-20-13-8-7-10(9-14(13)21-2)15(19)18-12-6-4-3-5-11(12)16-17-18/h3-9H,1-2H3
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n/an/a 755n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
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/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
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/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(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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n/an/a 937n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33716
PNG
(2-[(5-benzamido-1H-1,2,4-triazol-3-yl)thio]acetic ...)
Show SMILES CCOC(=O)CSc1nnc(NC(=O)c2ccccc2)[nH]1
Show InChI InChI=1S/C13H14N4O3S/c1-2-20-10(18)8-21-13-15-12(16-17-13)14-11(19)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,16,17,19)
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n/an/a 945n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33697
PNG
(2-[[5-(m-toluoylamino)-1H-1,2,4-triazol-3-yl]thio]...)
Show SMILES CCOC(=O)CSc1nnc(NC(=O)c2cccc(C)c2)[nH]1
Show InChI InChI=1S/C14H16N4O3S/c1-3-21-11(19)8-22-14-16-13(17-18-14)15-12(20)10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3,(H2,15,16,17,18,20)
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n/an/a 965n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(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 1.05E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM41387
PNG
(5-amino-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfany...)
Show SMILES Cn1cnnc1SCc1ccc(cc1)C(=O)n1ncc(C#N)c1N
Show InChI InChI=1S/C15H13N7OS/c1-21-9-18-20-15(21)24-8-10-2-4-11(5-3-10)14(23)22-13(17)12(6-16)7-19-22/h2-5,7,9H,8,17H2,1H3
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n/an/a 1.06E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM45679
PNG
(3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3...)
Show SMILES Cc1ccsc1C(=O)Nc1nnc([nH]1)C(F)(F)F
Show InChI InChI=1S/C9H7F3N4OS/c1-4-2-3-18-5(4)6(17)13-8-14-7(15-16-8)9(10,11)12/h2-3H,1H3,(H2,13,14,15,16,17)
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n/an/a 1.21E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32805
PNG
((5-chloranylpyridin-3-yl) furan-2-carboxylate | (5...)
Show SMILES Clc1cncc(OC(=O)c2ccco2)c1
Show InChI InChI=1S/C10H6ClNO3/c11-7-4-8(6-12-5-7)15-10(13)9-2-1-3-14-9/h1-6H
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n/an/a 1.39E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
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/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
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 1.51E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32857
PNG
((1,3-dioxoisoindol-2-yl) benzenesulfonate | Benzen...)
Show SMILES O=C1N(OS(=O)(=O)c2ccccc2)C(=O)c2ccccc12
Show InChI InChI=1S/C14H9NO5S/c16-13-11-8-4-5-9-12(11)14(17)15(13)20-21(18,19)10-6-2-1-3-7-10/h1-9H
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n/an/a 1.61E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM45570
PNG
((4-oxidanylidenepyrido[1,2-a]pyrimidin-2-yl) benzo...)
Show SMILES O=C(Oc1cc(=O)n2ccccc2n1)c1ccccc1
Show InChI InChI=1S/C15H10N2O3/c18-14-10-13(16-12-8-4-5-9-17(12)14)20-15(19)11-6-2-1-3-7-11/h1-10H
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n/an/a 1.69E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33004
PNG
(2-(2-Bromo-phenyl)-6-methyl-thieno[2,3-d][1,3]oxaz...)
Show SMILES Cc1cc2c(nc(oc2=O)-c2ccccc2Br)s1
Show InChI InChI=1S/C13H8BrNO2S/c1-7-6-9-12(18-7)15-11(17-13(9)16)8-4-2-3-5-10(8)14/h2-6H,1H3
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n/an/a 1.78E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
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/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
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/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
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/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
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/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM45677
PNG
(MLS000771704 | N-[5-(trifluoromethyl)-1H-1,2,4-tri...)
Show SMILES FC(F)(F)c1nnc(NC(=O)c2cccs2)[nH]1
Show InChI InChI=1S/C8H5F3N4OS/c9-8(10,11)6-13-7(15-14-6)12-5(16)4-2-1-3-17-4/h1-3H,(H2,12,13,14,15,16)
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UniChem

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PCBioAssay
n/an/a 2.11E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM45404
PNG
((5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methoxyph...)
Show SMILES COc1ccccc1C(=O)n1nc(nc1N)-c1ccccc1
Show InChI InChI=1S/C16H14N4O2/c1-22-13-10-6-5-9-12(13)15(21)20-16(17)18-14(19-20)11-7-3-2-4-8-11/h2-10H,1H3,(H2,17,18,19)
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 2.24E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM45707
PNG
(Acetic acid 4-{[(E)-3-methoxy-phenylimino]-methyl}...)
Show SMILES COc1cccc(c1)\N=C\c1nc(oc1OC(C)=O)-c1ccccc1
Show InChI InChI=1S/C19H16N2O4/c1-13(22)24-19-17(12-20-15-9-6-10-16(11-15)23-2)21-18(25-19)14-7-4-3-5-8-14/h3-12H,1-2H3/b20-12+
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 2.29E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
Factor XIIa


(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
PDB

UniProtKB/SwissProt

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AffyNet 
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 2.46E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%