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PubChem AID 716

Compile data set for download or QSAR
Found 93 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))
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/Q2BC3WZZ
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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32795
PNG
((3-amino-1,2,4-triazol-4-yl)-(3,4-dimethylphenyl)m...)
Show SMILES Cc1ccc(cc1C)C(=O)n1cnnc1N
Show InChI InChI=1S/C11H12N4O/c1-7-3-4-9(5-8(7)2)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14)
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n/an/a 2.98E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32794
PNG
(1-benzoyl-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-in...)
Show SMILES Cc1nn(C(=O)c2ccccc2)c2CC(C)(C)CC(=O)c12
Show InChI InChI=1S/C17H18N2O2/c1-11-15-13(9-17(2,3)10-14(15)20)19(18-11)16(21)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
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n/an/a 2.99E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40384
PNG
((3-amino-1,2,4-triazol-4-yl)-(2,3-dimethoxyphenyl)...)
Show SMILES COc1cccc(C(=O)n2cnnc2N)c1OC
Show InChI InChI=1S/C11H12N4O3/c1-17-8-5-3-4-7(9(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 3.64E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM37413
PNG
(7-methoxy-N-(3-pyridinylmethyl)-4,5-dihydrobenzo[g...)
Show SMILES COc1ccc2-c3onc(C(=O)NCc4cccnc4)c3CCc2c1
Show InChI InChI=1S/C19H17N3O3/c1-24-14-5-7-15-13(9-14)4-6-16-17(22-25-18(15)16)19(23)21-11-12-3-2-8-20-10-12/h2-3,5,7-10H,4,6,11H2,1H3,(H,21,23)
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n/an/a 3.76E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32791
PNG
(1-(1-benzothien-3-ylcarbonyl)-1H-pyrazole | 1-benz...)
Show SMILES O=C(c1csc2ccccc12)n1cccn1
Show InChI InChI=1S/C12H8N2OS/c15-12(14-7-3-6-13-14)10-8-16-11-5-2-1-4-9(10)11/h1-8H
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n/an/a 4.03E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40374
PNG
(1-(3-amino-4,6-dimethyl-2-pyrazolo[3,4-b]pyridinyl...)
Show SMILES CC(=O)n1nc2nc(C)cc(C)c2c1N
Show InChI InChI=1S/C10H12N4O/c1-5-4-6(2)12-10-8(5)9(11)14(13-10)7(3)15/h4H,11H2,1-3H3
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n/an/a 4.81E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40382
PNG
(1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-1...)
Show SMILES O=C(c1csc2CCCCc12)n1cccn1
Show InChI InChI=1S/C12H12N2OS/c15-12(14-7-3-6-13-14)10-8-16-11-5-2-1-4-9(10)11/h3,6-8H,1-2,4-5H2
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n/an/a 5.39E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM33585
PNG
(3-(4-chlorophenyl)-1-(3-pyridinylcarbonyl)-1H-1,2,...)
Show SMILES Nc1nc(nn1C(=O)c1cccnc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C14H10ClN5O/c15-11-5-3-9(4-6-11)12-18-14(16)20(19-12)13(21)10-2-1-7-17-8-10/h1-8H,(H2,16,18,19)
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n/an/a 5.55E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32778
PNG
(MLS000081703 | SMR000062919 | [2-(2-cyanoethyl)-5-...)
Show SMILES Cc1cc(OC(=O)c2ccccc2)n(CCC#N)n1
Show InChI InChI=1S/C14H13N3O2/c1-11-10-13(17(16-11)9-5-8-15)19-14(18)12-6-3-2-4-7-12/h2-4,6-7,10H,5,9H2,1H3
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n/an/a 7.62E+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/Q2BC3WZZ
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 7.65E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32758
PNG
(1,3-Bis-(furan-2-carbonyl)-5-methyl-2-oxo-2,3-dihy...)
Show SMILES CCOC(=O)c1c(C)n(C(=O)c2ccco2)c(=O)n1C(=O)c1ccco1
Show InChI InChI=1S/C17H14N2O7/c1-3-24-16(22)13-10(2)18(14(20)11-6-4-8-25-11)17(23)19(13)15(21)12-7-5-9-26-12/h4-9H,3H2,1-2H3
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n/an/a 8.28E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40376
PNG
(1-(3-fluorobenzoyl)-1H-1,2,3-benzotriazole | 1-ben...)
Show SMILES Fc1cccc(c1)C(=O)n1nnc2ccccc12
Show InChI InChI=1S/C13H8FN3O/c14-10-5-3-4-9(8-10)13(18)17-12-7-2-1-6-11(12)15-16-17/h1-8H
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n/an/a 1.05E+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/Q2BC3WZZ
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 1.25E+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/Q2BC3WZZ
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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n/an/a 1.69E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM32766
PNG
(MLS000027597 | SMR000039734 | [4-[(2-methoxyphenyl...)
Show SMILES COc1ccccc1\N=C\c1nc(oc1OC(C)=O)-c1ccccc1
Show InChI InChI=1S/C19H16N2O4/c1-13(22)24-19-16(12-20-15-10-6-7-11-17(15)23-2)21-18(25-19)14-8-4-3-5-9-14/h3-12H,1-2H3/b20-12+
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n/an/a 4.88E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40328
PNG
(2-(4-Phenyl-imidazol-1-yl)-acetamide | 2-(4-phenyl...)
Show SMILES NC(=O)Cn1cnc(c1)-c1ccccc1
Show InChI InChI=1S/C11H11N3O/c12-11(15)7-14-6-10(13-8-14)9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,12,15)
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n/an/a>5.00E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40331
PNG
(1-(4-fluorophenyl)-4-[1-(1-piperonyltetrazol-5-yl)...)
Show SMILES CCC(N1CCN(CC1)c1ccc(F)cc1)c1nnnn1Cc1ccc2OCOc2c1
Show InChI InChI=1S/C22H25FN6O2/c1-2-19(28-11-9-27(10-12-28)18-6-4-17(23)5-7-18)22-24-25-26-29(22)14-16-3-8-20-21(13-16)31-15-30-20/h3-8,13,19H,2,9-12,14-15H2,1H3
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n/an/a>5.00E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40335
PNG
(2-[2-(4-methylanilino)-2-oxoethyl]sulfinyl-N-(2-ox...)
Show SMILES Cc1ccc(NC(=O)CS(=O)CC(=O)NCC2CCCO2)cc1
Show InChI InChI=1S/C16H22N2O4S/c1-12-4-6-13(7-5-12)18-16(20)11-23(21)10-15(19)17-9-14-3-2-8-22-14/h4-7,14H,2-3,8-11H2,1H3,(H,17,19)(H,18,20)
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n/an/a>5.00E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40338
PNG
(1-Pyrazin-2-yl-piperidine-4-carboxylic acid (5-met...)
Show SMILES Cc1nnc(NC(=O)C2CCN(CC2)c2cnccn2)s1
Show InChI InChI=1S/C13H16N6OS/c1-9-17-18-13(21-9)16-12(20)10-2-6-19(7-3-10)11-8-14-4-5-15-11/h4-5,8,10H,2-3,6-7H2,1H3,(H,16,18,20)
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n/an/a>5.00E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40345
PNG
(4-(diethylsulfamoyl)-N-(2-morpholin-4-yl-2-thiophe...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)NCC(N1CCOCC1)c1cccs1
Show InChI InChI=1S/C21H29N3O4S2/c1-3-24(4-2)30(26,27)18-9-7-17(8-10-18)21(25)22-16-19(20-6-5-15-29-20)23-11-13-28-14-12-23/h5-10,15,19H,3-4,11-14,16H2,1-2H3,(H,22,25)
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n/an/a>5.00E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40354
PNG
(4-(4-carbethoxypiperazino)-5-methyl-thieno[2,3-d]p...)
Show SMILES CCOC(=O)N1CCN(CC1)c1ncnc2sc(C(=O)OCC)c(C)c12
Show InChI InChI=1S/C17H22N4O4S/c1-4-24-16(22)13-11(3)12-14(18-10-19-15(12)26-13)20-6-8-21(9-7-20)17(23)25-5-2/h10H,4-9H2,1-3H3
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n/an/a>5.00E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40363
PNG
(3-chloranyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-y...)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(CNC(=O)c1cccc(Cl)c1)c1cccnc1
Show InChI InChI=1S/C25H27ClN4O2/c1-32-23-9-7-22(8-10-23)29-12-14-30(15-13-29)24(20-5-3-11-27-17-20)18-28-25(31)19-4-2-6-21(26)16-19/h2-11,16-17,24H,12-15,18H2,1H3,(H,28,31)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40364
PNG
(3-(3-methylbutyl)-2-sulfanylidene-1H-pyrido[2,3-d]...)
Show SMILES CC(C)CCn1c(=S)[nH]c2ncccc2c1=O
Show InChI InChI=1S/C12H15N3OS/c1-8(2)5-7-15-11(16)9-4-3-6-13-10(9)14-12(15)17/h3-4,6,8H,5,7H2,1-2H3,(H,13,14,17)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40368
PNG
((3E)-3-(1,3-benzodioxol-5-ylmethylene)-5-ethylthio...)
Show SMILES CCC1=C\C(=C/c2ccc3OCOc3c2)C(=O)S1
Show InChI InChI=1S/C14H12O3S/c1-2-11-7-10(14(15)18-11)5-9-3-4-12-13(6-9)17-8-16-12/h3-7H,2,8H2,1H3/b10-5+
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40387
PNG
(3-N,5-N-bis[(4-methoxyphenyl)methyl]-1-methylsulfo...)
Show SMILES COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(n2)S(C)(=O)=O)cc1
Show InChI InChI=1S/C19H23N5O4S/c1-27-16-8-4-14(5-9-16)12-20-18-22-19(24(23-18)29(3,25)26)21-13-15-6-10-17(28-2)11-7-15/h4-11H,12-13H2,1-3H3,(H2,20,21,22,23)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40327
PNG
(Cyclopropanecarboxylic acid [2-cyclopropyl-3-(4-me...)
Show SMILES COc1ccc(Cn2c(nc3ccc(NC(=O)C4CC4)cc3c2=O)C2CC2)cc1
Show InChI InChI=1S/C23H23N3O3/c1-29-18-9-2-14(3-10-18)13-26-21(15-4-5-15)25-20-11-8-17(12-19(20)23(26)28)24-22(27)16-6-7-16/h2-3,8-12,15-16H,4-7,13H2,1H3,(H,24,27)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40329
PNG
(MLS000070655 | N-(4-keto-1,3-benzothiazin-2-yl)ace...)
Show SMILES CC(=O)Nc1nc(=O)c2ccccc2s1
Show InChI InChI=1S/C10H8N2O2S/c1-6(13)11-10-12-9(14)7-4-2-3-5-8(7)15-10/h2-5H,1H3,(H,11,12,13,14)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40332
PNG
(3-[[2-furanylmethyl(thiophen-2-ylmethyl)amino]-[1-...)
Show SMILES COCCn1nnnc1C(N(Cc1ccco1)Cc1cccs1)c1cc2ccc(C)cc2[nH]c1=O
Show InChI InChI=1S/C25H26N6O3S/c1-17-7-8-18-14-21(25(32)26-22(18)13-17)23(24-27-28-29-31(24)9-11-33-2)30(15-19-5-3-10-34-19)16-20-6-4-12-35-20/h3-8,10,12-14,23H,9,11,15-16H2,1-2H3,(H,26,32)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40351
PNG
(6-amino-1-benzyl-5-[2-(3,4-dihydro-2H-quinolin-1-y...)
Show SMILES Cn1c(=O)c(C(=O)CN2CCCc3ccccc23)c(N)n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C23H24N4O3/c1-25-22(29)20(21(24)27(23(25)30)14-16-8-3-2-4-9-16)19(28)15-26-13-7-11-17-10-5-6-12-18(17)26/h2-6,8-10,12H,7,11,13-15,24H2,1H3
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM38594
PNG
(MLS000087772 | N-[(4-phenyl-5-sulfanylidene-1H-1,2...)
Show SMILES O=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1ccco1
Show InChI InChI=1S/C14H12N4O2S/c19-13(11-7-4-8-20-11)15-9-12-16-17-14(21)18(12)10-5-2-1-3-6-10/h1-8H,9H2,(H,15,19)(H,17,21)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40369
PNG
(1-(2,3-dihydroindol-1-yl)-2-(4-pyrrol-1-ylphenyl)e...)
Show SMILES O=C(Cc1ccc(cc1)-n1cccc1)N1CCc2ccccc12
Show InChI InChI=1S/C20H18N2O/c23-20(22-14-11-17-5-1-2-6-19(17)22)15-16-7-9-18(10-8-16)21-12-3-4-13-21/h1-10,12-13H,11,14-15H2
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40372
PNG
(MLS000096234 | N-(2-chloro-4-fluoro-benzyl)-1-esyl...)
Show SMILES CCS(=O)(=O)N1CCC(CC1)C(=O)NCc1ccc(F)cc1Cl
Show InChI InChI=1S/C15H20ClFN2O3S/c1-2-23(21,22)19-7-5-11(6-8-19)15(20)18-10-12-3-4-13(17)9-14(12)16/h3-4,9,11H,2,5-8,10H2,1H3,(H,18,20)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40392
PNG
(2-propan-2-yloxyethyl 3,6,6-trimethyl-4-oxidanylid...)
Show SMILES CC(C)OCCOC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C
Show InChI InChI=1S/C17H25NO4/c1-10(2)21-6-7-22-16(20)15-11(3)14-12(18-15)8-17(4,5)9-13(14)19/h10,18H,6-9H2,1-5H3
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40394
PNG
(2-[[(5Z)-5-(3-indolylidene)-4-(2-methoxyethyl)-1H-...)
Show SMILES COCCn1c(SCC(N)=O)nnc1-c1c[nH]c2ccccc12
Show InChI InChI=1S/C15H17N5O2S/c1-22-7-6-20-14(18-19-15(20)23-9-13(16)21)11-8-17-12-5-3-2-4-10(11)12/h2-5,8,17H,6-7,9H2,1H3,(H2,16,21)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40397
PNG
(4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridi...)
Show SMILES CC1=NC(C)=C(C(C1C(=O)OCC=C)c1ccc(O)cc1)C(=O)OCC=C
Show InChI InChI=1S/C21H23NO5/c1-5-11-26-20(24)17-13(3)22-14(4)18(21(25)27-12-6-2)19(17)15-7-9-16(23)10-8-15/h5-10,17,19,23H,1-2,11-12H2,3-4H3
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40325
PNG
(5-Oxo-tetrahydro-thiophene-3-carboxylic acid (tert...)
Show SMILES CC(C)(C)NC(=O)CN(C(=O)C1CSC(=O)C1)c1ccc2OCCOc2c1
Show InChI InChI=1S/C19H24N2O5S/c1-19(2,3)20-16(22)10-21(18(24)12-8-17(23)27-11-12)13-4-5-14-15(9-13)26-7-6-25-14/h4-5,9,12H,6-8,10-11H2,1-3H3,(H,20,22)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40334
PNG
(4-(4-chloro-3-morpholinosulfonyl-benzoyl)piperazin...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)c1ccc(Cl)c(c1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C18H24ClN3O6S/c1-2-28-18(24)21-7-5-20(6-8-21)17(23)14-3-4-15(19)16(13-14)29(25,26)22-9-11-27-12-10-22/h3-4,13H,2,5-12H2,1H3
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40344
PNG
(MLS000083367 | N-(2,3-dihydro-1,4-benzodioxin-6-yl...)
Show SMILES COc1ccc(cc1)-n1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc2OCCOc2c1
Show InChI InChI=1S/C24H22N4O4S2/c1-30-18-7-5-17(6-8-18)28-22(14-19-3-2-12-33-19)26-27-24(28)34-15-23(29)25-16-4-9-20-21(13-16)32-11-10-31-20/h2-9,12-13H,10-11,14-15H2,1H3,(H,25,29)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM38595
PNG
(2-[(4-chloranylphenoxy)methyl]-3-methyl-quinazolin...)
Show SMILES Cn1c(COc2ccc(Cl)cc2)nc2ccccc2c1=O
Show InChI InChI=1S/C16H13ClN2O2/c1-19-15(10-21-12-8-6-11(17)7-9-12)18-14-5-3-2-4-13(14)16(19)20/h2-9H,10H2,1H3
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40357
PNG
(MLS000047503 | N-(2-cyclohex-1-en-1-ylethyl)-2-(1,...)
Show SMILES O=C(CN1C(=O)C2C3CC(C=C3)C2C1=O)NCCC1=CCCCC1
Show InChI InChI=1S/C19H24N2O3/c22-15(20-9-8-12-4-2-1-3-5-12)11-21-18(23)16-13-6-7-14(10-13)17(16)19(21)24/h4,6-7,13-14,16-17H,1-3,5,8-11H2,(H,20,22)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40360
PNG
(2-(1-imidazolyl)-1-(5-methoxy-2-methyl-3-benzofura...)
Show SMILES COc1ccc2oc(C)c(C(=O)Cn3ccnc3)c2c1
Show InChI InChI=1S/C15H14N2O3/c1-10-15(13(18)8-17-6-5-16-9-17)12-7-11(19-2)3-4-14(12)20-10/h3-7,9H,8H2,1-2H3
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40371
PNG
(2,2-dimethylpropanoic acid [5-amino-1-(benzenesulf...)
Show SMILES CC(C)(C)C(=O)Oc1cc(N)n(n1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H17N3O4S/c1-14(2,3)13(18)21-12-9-11(15)17(16-12)22(19,20)10-7-5-4-6-8-10/h4-9H,15H2,1-3H3
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40375
PNG
(2,6-dimethyl-4-(2-oxidanylidenepyrrolidin-1-yl)-N-...)
Show SMILES Cc1cc(cc(C)c1S(=O)(=O)NCCOc1ccccc1)N1CCCC1=O
Show InChI InChI=1S/C20H24N2O4S/c1-15-13-17(22-11-6-9-19(22)23)14-16(2)20(15)27(24,25)21-10-12-26-18-7-4-3-5-8-18/h3-5,7-8,13-14,21H,6,9-12H2,1-2H3
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40388
PNG
(1-(2-furoyl)-4-[(4-phenoxyphenyl)sulfonyl]piperazi...)
Show SMILES O=C(N1CCN(CC1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1ccco1
Show InChI InChI=1S/C21H20N2O5S/c24-21(20-7-4-16-27-20)22-12-14-23(15-13-22)29(25,26)19-10-8-18(9-11-19)28-17-5-2-1-3-6-17/h1-11,16H,12-15H2
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40337
PNG
(2-Fluoro-N-(2-hydroxy-ethyl)-N-(7-methoxy-2-oxo-1,...)
Show SMILES COc1ccc2cc(CN(CCO)C(=O)c3ccccc3F)c(=O)[nH]c2c1
Show InChI InChI=1S/C20H19FN2O4/c1-27-15-7-6-13-10-14(19(25)22-18(13)11-15)12-23(8-9-24)20(26)16-4-2-3-5-17(16)21/h2-7,10-11,24H,8-9,12H2,1H3,(H,22,25)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM34586
PNG
(2',2',4-trimethylspiro[1,3-dihydrobenzo[f]quinolin...)
Show SMILES CN1CC2(Cc3c1ccc1ccccc31)C(=O)OC(C)(C)OC2=O
Show InChI InChI=1S/C19H19NO4/c1-18(2)23-16(21)19(17(22)24-18)10-14-13-7-5-4-6-12(13)8-9-15(14)20(3)11-19/h4-9H,10-11H2,1-3H3
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40348
PNG
(2-acetamidoacetic acid [2-(4-acetylanilino)-2-keto...)
Show SMILES CC(=O)NCC(=O)OCC(=O)Nc1ccc(cc1)C(C)=O
Show InChI InChI=1S/C14H16N2O5/c1-9(17)11-3-5-12(6-4-11)16-13(19)8-21-14(20)7-15-10(2)18/h3-6H,7-8H2,1-2H3,(H,15,18)(H,16,19)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40349
PNG
(2-[[4-allyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triaz...)
Show SMILES CCc1ccc(OCc2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)n2CC=C)cc1
Show InChI InChI=1S/C21H28N4O4S2/c1-4-11-25-19(13-29-18-8-6-16(5-2)7-9-18)22-23-21(25)30-14-20(26)24(3)17-10-12-31(27,28)15-17/h4,6-9,17H,1,5,10-15H2,2-3H3
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40367
PNG
(5-butyl-5-ethyl-6-(4-methoxyanilino)pyrimidine-2,4...)
Show SMILES CCCCC1(CC)C(=O)NC(=O)N=C1Nc1ccc(OC)cc1
Show InChI InChI=1S/C17H23N3O3/c1-4-6-11-17(5-2)14(19-16(22)20-15(17)21)18-12-7-9-13(23-3)10-8-12/h7-10H,4-6,11H2,1-3H3,(H2,18,19,20,21,22)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40383
PNG
(1-[1-(2-hydroxy-3-indan-5-yloxy-propyl)-3,5-dimeth...)
Show SMILES CC(=O)c1c(C)nn(CC(O)COc2ccc3CCCc3c2)c1C
Show InChI InChI=1S/C19H24N2O3/c1-12-19(14(3)22)13(2)21(20-12)10-17(23)11-24-18-8-7-15-5-4-6-16(15)9-18/h7-9,17,23H,4-6,10-11H2,1-3H3
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40386
PNG
(MLS000065916 | N-[1-(1,3-benzodioxol-5-yl)ethyl]-3...)
Show SMILES CC(NC(=O)c1c(C)noc1C)c1ccc2OCOc2c1
Show InChI InChI=1S/C15H16N2O4/c1-8(11-4-5-12-13(6-11)20-7-19-12)16-15(18)14-9(2)17-21-10(14)3/h4-6,8H,7H2,1-3H3,(H,16,18)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40395
PNG
(MLS000108814 | N-[2-furanyl-(8-hydroxy-7-quinoliny...)
Show SMILES CC(C)C(=O)NC(c1ccco1)c1ccc2cccnc2c1O
Show InChI InChI=1S/C18H18N2O3/c1-11(2)18(22)20-16(14-6-4-10-23-14)13-8-7-12-5-3-9-19-15(12)17(13)21/h3-11,16,21H,1-2H3,(H,20,22)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40330
PNG
(7-(2-Ethoxy-ethyl)-3-methyl-8-(3-phenyl-propylsulf...)
Show SMILES CCOCCn1c(SCCCc2ccccc2)nc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C19H24N4O3S/c1-3-26-12-11-23-15-16(22(2)18(25)21-17(15)24)20-19(23)27-13-7-10-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,21,24,25)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40340
PNG
(3-(4-isobutyrylpiperazino)-1-phenyl-5,6,7,8-tetrah...)
Show SMILES CC(C)C(=O)N1CCN(CC1)c1nc(-c2ccccc2)c2CCCCc2c1C#N
Show InChI InChI=1S/C24H28N4O/c1-17(2)24(29)28-14-12-27(13-15-28)23-21(16-25)19-10-6-7-11-20(19)22(26-23)18-8-4-3-5-9-18/h3-5,8-9,17H,6-7,10-15H2,1-2H3
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40365
PNG
(4-[4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzo...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)c1ccc(CNS(=O)(=O)c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C22H27N3O6S/c1-3-31-22(27)25-14-12-24(13-15-25)21(26)18-6-4-17(5-7-18)16-23-32(28,29)20-10-8-19(30-2)9-11-20/h4-11,23H,3,12-16H2,1-2H3
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40366
PNG
(4-(2-cyclohex-1-en-1-ylethyl)-1-cyclohexyl-3-pyrid...)
Show SMILES O=C1CN(C2CCCCC2)C(=O)C(N1CCC1=CCCCC1)c1ccncc1
Show InChI InChI=1S/C23H31N3O2/c27-21-17-26(20-9-5-2-6-10-20)23(28)22(19-11-14-24-15-12-19)25(21)16-13-18-7-3-1-4-8-18/h7,11-12,14-15,20,22H,1-6,8-10,13,16-17H2
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40370
PNG
(2-[[4-methyl-5-[[(1-oxo-2-phenylethyl)amino]methyl...)
Show SMILES CCOC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C
Show InChI InChI=1S/C16H20N4O3S/c1-3-23-15(22)11-24-16-19-18-13(20(16)2)10-17-14(21)9-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,17,21)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40379
PNG
(3-(1-piperidinylsulfonyl)-N-(2-thiazolyl)benzamide...)
Show SMILES O=C(Nc1nccs1)c1cccc(c1)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C15H17N3O3S2/c19-14(17-15-16-7-10-22-15)12-5-4-6-13(11-12)23(20,21)18-8-2-1-3-9-18/h4-7,10-11H,1-3,8-9H2,(H,16,17,19)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40389
PNG
(2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic...)
Show SMILES OC(=O)C1CCCCC1C(=O)NCCc1ccccc1
Show InChI InChI=1S/C16H21NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,17,18)(H,19,20)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40391
PNG
(4-[3-(4-fluorophenyl)-2-isoxazoline-5-carbonyl]pip...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)C1CC(=NO1)c1ccc(F)cc1
Show InChI InChI=1S/C17H20FN3O4/c1-2-24-17(23)21-9-7-20(8-10-21)16(22)15-11-14(19-25-15)12-3-5-13(18)6-4-12/h3-6,15H,2,7-11H2,1H3
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40326
PNG
(2-[2-[4-(2-fluorophenyl)-1-piperazinyl]-2-oxoethyl...)
Show SMILES Fc1ccccc1N1CCN(CC1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C19H18FN3O4S/c20-15-6-2-3-7-16(15)21-9-11-22(12-10-21)18(24)13-23-19(25)14-5-1-4-8-17(14)28(23,26)27/h1-8H,9-13H2
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40336
PNG
(6-Amino-4-isopropyl-3-thiophen-2-yl-2,4-dihydro-py...)
Show SMILES CC(C)C1C(C#N)C(=N)Oc2[nH]nc(-c3cccs3)c12
Show InChI InChI=1S/C14H14N4OS/c1-7(2)10-8(6-15)13(16)19-14-11(10)12(17-18-14)9-4-3-5-20-9/h3-5,7-8,10,16H,1-2H3,(H,17,18)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40356
PNG
(2-ethoxy-N-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methy...)
Show SMILES CCOCC(=O)Nc1cc(ccc1C)-c1cn2cccnc2n1
Show InChI InChI=1S/C17H18N4O2/c1-3-23-11-16(22)19-14-9-13(6-5-12(14)2)15-10-21-8-4-7-18-17(21)20-15/h4-10H,3,11H2,1-2H3,(H,19,22)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40373
PNG
(MLS000091445 | N-(3-acetylphenyl)-3,5-dimethyl-1,2...)
Show SMILES CC(=O)c1cccc(NS(=O)(=O)c2c(C)noc2C)c1
Show InChI InChI=1S/C13H14N2O4S/c1-8-13(10(3)19-14-8)20(17,18)15-12-6-4-5-11(7-12)9(2)16/h4-7,15H,1-3H3
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40378
PNG
(3-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-(2-furylmet...)
Show SMILES O=C(CCC1COc2ccccc2O1)NCc1ccco1
Show InChI InChI=1S/C16H17NO4/c18-16(17-10-12-4-3-9-19-12)8-7-13-11-20-14-5-1-2-6-15(14)21-13/h1-6,9,13H,7-8,10-11H2,(H,17,18)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40380
PNG
(1-(2-fluorophenyl)-4-(propylsulfonyl)piperazine | ...)
Show SMILES CCCS(=O)(=O)N1CCN(CC1)c1ccccc1F
Show InChI InChI=1S/C13H19FN2O2S/c1-2-11-19(17,18)16-9-7-15(8-10-16)13-6-4-3-5-12(13)14/h3-6H,2,7-11H2,1H3
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40390
PNG
(MLS000115020 | SMR000092276 | [4-(4-methoxyphenyl)...)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1c(C)onc1-c1ccccc1
Show InChI InChI=1S/C22H23N3O3/c1-16-20(21(23-28-16)17-6-4-3-5-7-17)22(26)25-14-12-24(13-15-25)18-8-10-19(27-2)11-9-18/h3-11H,12-15H2,1-2H3
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40333
PNG
(1-Cyclopentyl-4-[1-(1-furan-2-ylmethyl-1H-tetrazol...)
Show SMILES CC(C)CC(N1CCN(CC1)C1CCCC1)c1nnnn1Cc1ccco1
Show InChI InChI=1S/C20H32N6O/c1-16(2)14-19(20-21-22-23-26(20)15-18-8-5-13-27-18)25-11-9-24(10-12-25)17-6-3-4-7-17/h5,8,13,16-17,19H,3-4,6-7,9-12,14-15H2,1-2H3
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40339
PNG
((3-Tetrazol-1-yl-phenoxy)-acetic acid methyl ester...)
Show SMILES COC(=O)COc1cccc(c1)-n1cnnn1
Show InChI InChI=1S/C10H10N4O3/c1-16-10(15)6-17-9-4-2-3-8(5-9)14-7-11-12-13-14/h2-5,7H,6H2,1H3
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40346
PNG
(2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-...)
Show SMILES COc1ccc(cc1OC)-c1nnc(SCC(=O)Nc2cc(C)on2)n1N
Show InChI InChI=1S/C16H18N6O4S/c1-9-6-13(21-26-9)18-14(23)8-27-16-20-19-15(22(16)17)10-4-5-11(24-2)12(7-10)25-3/h4-7H,8,17H2,1-3H3,(H,18,21,23)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40350
PNG
(MLS000057539 | N-(6-methoxy-3-pyridinyl)-2-(1-pipe...)
Show SMILES COc1ccc(NC(=O)c2cc(ccc2N2CCCCC2)S(=O)(=O)N2CCCCC2)cn1
Show InChI InChI=1S/C23H30N4O4S/c1-31-22-11-8-18(17-24-22)25-23(28)20-16-19(32(29,30)27-14-6-3-7-15-27)9-10-21(20)26-12-4-2-5-13-26/h8-11,16-17H,2-7,12-15H2,1H3,(H,25,28)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40359
PNG
(4-(1-methyl-3-indolyl)-N-propan-2-ylbutanamide | 4...)
Show SMILES CC(C)NC(=O)CCCc1cn(C)c2ccccc12
Show InChI InChI=1S/C16H22N2O/c1-12(2)17-16(19)10-6-7-13-11-18(3)15-9-5-4-8-14(13)15/h4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,17,19)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40381
PNG
(4-(2,2,3,3-tetrafluoropropoxymethyl)-N-(tetrahydro...)
Show SMILES FC(F)C(F)(F)COCc1ccc(cc1)C(=O)NCC1CCCO1
Show InChI InChI=1S/C16H19F4NO3/c17-15(18)16(19,20)10-23-9-11-3-5-12(6-4-11)14(22)21-8-13-2-1-7-24-13/h3-6,13,15H,1-2,7-10H2,(H,21,22)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40399
PNG
(2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetic acid...)
Show SMILES OC(=O)COc1ccc2OCCOc2c1
Show InChI InChI=1S/C10H10O5/c11-10(12)6-15-7-1-2-8-9(5-7)14-4-3-13-8/h1-2,5H,3-4,6H2,(H,11,12)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40341
PNG
(5-methoxy-3-(morpholine-4-carbonylamino)-1H-indole...)
Show SMILES CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)N1CCOCC1
Show InChI InChI=1S/C17H21N3O5/c1-3-25-16(21)15-14(19-17(22)20-6-8-24-9-7-20)12-10-11(23-2)4-5-13(12)18-15/h4-5,10,18H,3,6-9H2,1-2H3,(H,19,22)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40342
PNG
(8-methyl-N-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-a...)
Show SMILES Cc1ccc2[nH]c3c(NCC=C)ncnc3c2c1
Show InChI InChI=1S/C14H14N4/c1-3-6-15-14-13-12(16-8-17-14)10-7-9(2)4-5-11(10)18-13/h3-5,7-8,18H,1,6H2,2H3,(H,15,16,17)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40343
PNG
(2-ethyl-N-(2-fluorophenyl)-5-thieno[2,3-b]thiophen...)
Show SMILES CCc1cc2cc(sc2s1)C(=O)Nc1ccccc1F
Show InChI InChI=1S/C15H12FNOS2/c1-2-10-7-9-8-13(20-15(9)19-10)14(18)17-12-6-4-3-5-11(12)16/h3-8H,2H2,1H3,(H,17,18)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40347
PNG
(2-(1,3-diketo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N...)
Show SMILES O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(cc1)S(=O)(=O)NC1=NCCCCC1
Show InChI InChI=1S/C22H26N4O5S/c27-20(14-26-21(28)17-6-3-4-7-18(17)22(26)29)24-15-9-11-16(12-10-15)32(30,31)25-19-8-2-1-5-13-23-19/h3-4,9-12,17-18H,1-2,5-8,13-14H2,(H,23,25)(H,24,27)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40352
PNG
((3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-chloroph...)
Show SMILES Cc1noc(C)c1COC(=O)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C14H14ClNO3/c1-9-13(10(2)19-16-9)8-18-14(17)7-11-3-5-12(15)6-4-11/h3-6H,7-8H2,1-2H3
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40353
PNG
(6-[[4-(2,5-dimethylphenyl)-5-(prop-2-enylthio)-1,2...)
Show SMILES Cc1ccc(C)c(c1)-n1c(Cc2cc(=O)[nH]c(=O)[nH]2)nnc1SCC=C
Show InChI InChI=1S/C18H19N5O2S/c1-4-7-26-18-22-21-15(9-13-10-16(24)20-17(25)19-13)23(18)14-8-11(2)5-6-12(14)3/h4-6,8,10H,1,7,9H2,2-3H3,(H2,19,20,24,25)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40355
PNG
(2-(4-chloranylphenoxy)-N-[[5-[2-[(2,4-dimethoxyphe...)
Show SMILES COc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)c(OC)c1
Show InChI InChI=1S/C21H21ClN4O6S/c1-29-15-7-8-16(17(9-15)30-2)24-19(28)12-33-21-26-25-20(32-21)10-23-18(27)11-31-14-5-3-13(22)4-6-14/h3-9H,10-12H2,1-2H3,(H,23,27)(H,24,28)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40358
PNG
(MLS000088528 | N-[[4-(2-methoxyphenyl)-5-sulfanyli...)
Show SMILES COc1ccccc1-n1c(CNC(=O)COc2ccccc2)n[nH]c1=S
Show InChI InChI=1S/C18H18N4O3S/c1-24-15-10-6-5-9-14(15)22-16(20-21-18(22)26)11-19-17(23)12-25-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,23)(H,21,26)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40361
PNG
(1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(3-bromo-4-met...)
Show SMILES CCOC(=O)c1nnn(c1CNc1ccc(C)c(Br)c1)-c1nonc1N
Show InChI InChI=1S/C15H16BrN7O3/c1-3-25-15(24)12-11(7-18-9-5-4-8(2)10(16)6-9)23(22-19-12)14-13(17)20-26-21-14/h4-6,18H,3,7H2,1-2H3,(H2,17,20)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40362
PNG
(MLS000044908 | N'-(2-methoxy-5-methyl-phenyl)-N-[4...)
Show SMILES COc1ccc(C)cc1NC(=O)CCC(=O)Nc1ccc2nc(cc(C)c2c1)N1CCN(C)CC1
Show InChI InChI=1S/C27H33N5O3/c1-18-5-8-24(35-4)23(15-18)30-27(34)10-9-26(33)28-20-6-7-22-21(17-20)19(2)16-25(29-22)32-13-11-31(3)12-14-32/h5-8,15-17H,9-14H2,1-4H3,(H,28,33)(H,30,34)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50197627
PNG
(3-(4-chlorobenzyl)-7-(1-methylpiperazine-4-carbony...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O
Show InChI InChI=1S/C21H21ClN4O2S/c1-24-8-10-25(11-9-24)19(27)15-4-7-17-18(12-15)23-21(29)26(20(17)28)13-14-2-5-16(22)6-3-14/h2-7,12H,8-11,13H2,1H3,(H,23,29)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40377
PNG
(2-[[4-(2-furoyl)piperazine-1-carbonyl]amino]benzoi...)
Show SMILES COC(=O)c1ccccc1NC(=O)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C18H19N3O5/c1-25-17(23)13-5-2-3-6-14(13)19-18(24)21-10-8-20(9-11-21)16(22)15-7-4-12-26-15/h2-7,12H,8-11H2,1H3,(H,19,24)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40385
PNG
(2-[(2,5-dichlorophenyl)sulfonyl-methyl-amino]-N-(3...)
Show SMILES CN(CC(=O)Nc1cccnc1)S(=O)(=O)c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C14H13Cl2N3O3S/c1-19(9-14(20)18-11-3-2-6-17-8-11)23(21,22)13-7-10(15)4-5-12(13)16/h2-8H,9H2,1H3,(H,18,20)
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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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40393
PNG
((3Z)-3-(4-methyl-3-propylsulfanyl-1H-1,2,4-triazol...)
Show SMILES CCCSc1nnc(-c2c[nH]c3ccccc23)n1C
Show InChI InChI=1S/C14H16N4S/c1-3-8-19-14-17-16-13(18(14)2)11-9-15-12-7-5-4-6-10(11)12/h4-7,9,15H,3,8H2,1-2H3
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n/an/a>5.00E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40396
PNG
(MLS000107929 | N-(3,5-dimethoxyphenyl)-2-(3-methox...)
Show SMILES COc1cccc(OCC(=O)Nc2cc(OC)cc(OC)c2)c1
Show InChI InChI=1S/C17H19NO5/c1-20-13-5-4-6-14(9-13)23-11-17(19)18-12-7-15(21-2)10-16(8-12)22-3/h4-10H,11H2,1-3H3,(H,18,19)
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n/an/a>5.00E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40398
PNG
(MLS000104726 | N-(3,4-dichlorophenyl)-3,6-dihydro-...)
Show SMILES Clc1ccc(NC(=O)N2CCC=CC2)cc1Cl
Show InChI InChI=1S/C12H12Cl2N2O/c13-10-5-4-9(8-11(10)14)15-12(17)16-6-2-1-3-7-16/h1-2,4-5,8H,3,6-7H2,(H,15,17)
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UniChem
PCBioAssay
n/an/a>5.00E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM40400
PNG
((4-methoxyphenyl)-[2-methyl-4-(morpholin-4-ylmethy...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)oc2ccc(O)c(CN3CCOCC3)c12
Show InChI InChI=1S/C22H23NO5/c1-14-20(22(25)15-3-5-16(26-2)6-4-15)21-17(13-23-9-11-27-12-10-23)18(24)7-8-19(21)28-14/h3-8,24H,9-13H2,1-2H3
PDB

UniProtKB/SwissProt

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UniChem

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n/an/a>5.00E+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/Q2BC3WZZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%