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PubChem AID 679

Compile data set for download or QSAR
Found 94 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
Coagulation factor XI


(Homo sapiens (human))
BDBM32672
PNG
(MLS000097371 | N-[4-(1H-1,2,3-benzotriazol-1-ylcar...)
Show SMILES CCCC(=O)Nc1ccc(cc1)C(=O)n1nnc2ccccc12
Show InChI InChI=1S/C17H16N4O2/c1-2-5-16(22)18-13-10-8-12(9-11-13)17(23)21-15-7-4-3-6-14(15)19-20-21/h3-4,6-11H,2,5H2,1H3,(H,18,22)
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n/an/a 248n/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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32732
PNG
(MLS000554787 | N-(5-ethyl-3-bicyclo[2.2.1]heptanyl...)
Show SMILES CCC1CC2CC(NC(C)=O)C1C2
Show InChI InChI=1S/C11H19NO/c1-3-9-4-8-5-10(9)11(6-8)12-7(2)13/h8-11H,3-6H2,1-2H3,(H,12,13)
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n/an/a 588n/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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32736
PNG
(1-Allyl-8-bromo-7-(2-chloro-benzyl)-3-methyl-3,7-d...)
Show SMILES Cn1c2nc(Br)n(Cc3ccccc3Cl)c2c(=O)n(CC=C)c1=O
Show InChI InChI=1S/C16H14BrClN4O2/c1-3-8-21-14(23)12-13(20(2)16(21)24)19-15(17)22(12)9-10-6-4-5-7-11(10)18/h3-7H,1,8-9H2,2H3
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n/an/a 638n/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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32674
PNG
(1-benzotriazolyl-(1-phenyl-3-pyridin-4-yl-4-pyrazo...)
Show SMILES O=C(c1cn(nc1-c1ccncc1)-c1ccccc1)n1nnc2ccccc12
Show InChI InChI=1S/C21H14N6O/c28-21(27-19-9-5-4-8-18(19)23-25-27)17-14-26(16-6-2-1-3-7-16)24-20(17)15-10-12-22-13-11-15/h1-14H
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n/an/a 707n/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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32682
PNG
(1-methyl-4-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]...)
Show SMILES CCOC(=O)c1cc2n(C)ccc2n1CC(=O)N1CCC(C)CC1
Show InChI InChI=1S/C18H25N3O3/c1-4-24-18(23)16-11-15-14(7-8-19(15)3)21(16)12-17(22)20-9-5-13(2)6-10-20/h7-8,11,13H,4-6,9-10,12H2,1-3H3
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n/an/a 744n/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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32689
PNG
((3-Furan-2-ylmethyl-8-methyl-3,4-dihydro-1-thia-3,...)
Show SMILES COCC\N=C1/Sc2nc3c(C)cccc3cc2CN1Cc1ccco1
Show InChI InChI=1S/C20H21N3O2S/c1-14-5-3-6-15-11-16-12-23(13-17-7-4-9-25-17)20(21-8-10-24-2)26-19(16)22-18(14)15/h3-7,9,11H,8,10,12-13H2,1-2H3/b21-20-
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n/an/a 745n/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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32692
PNG
(2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-y...)
Show SMILES COC(=O)CSc1nnc(C)n1-c1cccc(OC)c1
Show InChI InChI=1S/C13H15N3O3S/c1-9-14-15-13(20-8-12(17)19-3)16(9)10-5-4-6-11(7-10)18-2/h4-7H,8H2,1-3H3
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n/an/a 2.36E+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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32696
PNG
(1-benzotriazolyl-(4-methylphenyl)methanone | Benzo...)
Show SMILES Cc1ccc(cc1)C(=O)n1nnc2ccccc12
Show InChI InChI=1S/C14H11N3O/c1-10-6-8-11(9-7-10)14(18)17-13-5-3-2-4-12(13)15-16-17/h2-9H,1H3
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n/an/a 2.39E+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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(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 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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32729
PNG
(1-benzoyl-6,6-dimethyl-3-propyl-1,5,6,7-tetrahydro...)
Show SMILES CCCc1nn(C(=O)c2ccccc2)c2CC(C)(C)CC(=O)c12
Show InChI InChI=1S/C19H22N2O2/c1-4-8-14-17-15(11-19(2,3)12-16(17)22)21(20-14)18(23)13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12H2,1-3H3
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n/an/a 3.37E+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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(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 4.01E+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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32695
PNG
(2-furancarboxylic acid [3-(1-tetrazolyl)phenyl] es...)
Show SMILES O=C(Oc1cccc(c1)-n1cnnn1)c1ccco1
Show InChI InChI=1S/C12H8N4O3/c17-12(11-5-2-6-18-11)19-10-4-1-3-9(7-10)16-8-13-14-15-16/h1-8H
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n/an/a 4.06E+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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32688
PNG
(MLS000124092 | SMR000124538 | [1-(3-Chloro-4-metho...)
Show SMILES COc1ccc(cc1Cl)S(=O)(=O)N1CCC(CC1)C(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C22H25ClN2O4S/c1-29-21-7-6-19(14-20(21)23)30(27,28)25-12-9-17(10-13-25)22(26)24-11-8-16-4-2-3-5-18(16)15-24/h2-7,14,17H,8-13,15H2,1H3
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n/an/a 6.26E+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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32698
PNG
(2-Acetylamino-3-(1H-indol-3-yl)-propionic acid met...)
Show SMILES COC(=O)C(Cc1c[nH]c2ccccc12)NC(C)=O
Show InChI InChI=1S/C14H16N2O3/c1-9(17)16-13(14(18)19-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,7H2,1-2H3,(H,16,17)
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n/an/a 6.69E+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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32746
PNG
(1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-eth...)
Show SMILES CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccccc1
Show InChI InChI=1S/C20H22N4O2S/c1-5-24-19(15-9-7-6-8-10-15)22-23-20(24)27-11-16(26)18-12(2)17(14(4)25)13(3)21-18/h6-10,21H,5,11H2,1-4H3
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n/an/a 7.44E+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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32687
PNG
(MLS000124083 | N-(2,1,3-benzothiadiazol-4-yl)benze...)
Show SMILES O=S(=O)(Nc1cccc2nsnc12)c1ccccc1
Show InChI InChI=1S/C12H9N3O2S2/c16-19(17,9-5-2-1-3-6-9)15-11-8-4-7-10-12(11)14-18-13-10/h1-8,15H
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n/an/a 9.30E+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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32747
PNG
(MLS000566214 | N-(3,5-dichloro-6-methyl-2-pyridiny...)
Show SMILES COc1ccccc1-n1cnnc1SCC(=O)Nc1nc(C)c(Cl)cc1Cl
Show InChI InChI=1S/C17H15Cl2N5O2S/c1-10-11(18)7-12(19)16(21-10)22-15(25)8-27-17-23-20-9-24(17)13-5-3-4-6-14(13)26-2/h3-7,9H,8H2,1-2H3,(H,21,22,25)
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n/an/a 1.02E+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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32683
PNG
(3-methoxy-N-[(7-oxidanylidene-3,6-dihydro-2H-[1,4]...)
Show SMILES COc1cccc(c1)C(=O)N(Cc1ccccc1)Cc1cc2cc3OCCOc3cc2[nH]c1=O
Show InChI InChI=1S/C27H24N2O5/c1-32-22-9-5-8-19(13-22)27(31)29(16-18-6-3-2-4-7-18)17-21-12-20-14-24-25(34-11-10-33-24)15-23(20)28-26(21)30/h2-9,12-15H,10-11,16-17H2,1H3,(H,28,30)
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n/an/a 1.04E+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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32673
PNG
((4-ethyl-7-methyl-2-oxidanylidene-chromen-5-yl) fu...)
Show SMILES CCc1cc(=O)oc2cc(C)cc(OC(=O)c3ccco3)c12
Show InChI InChI=1S/C17H14O5/c1-3-11-9-15(18)21-13-7-10(2)8-14(16(11)13)22-17(19)12-5-4-6-20-12/h4-9H,3H2,1-2H3
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n/an/a 1.29E+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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32725
PNG
(4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(tetr...)
Show SMILES O=C(CCCN1C(=O)c2ccccc2C1=O)NCC1CCCO1
Show InChI InChI=1S/C17H20N2O4/c20-15(18-11-12-5-4-10-23-12)8-3-9-19-16(21)13-6-1-2-7-14(13)17(19)22/h1-2,6-7,12H,3-5,8-11H2,(H,18,20)
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n/an/a 1.46E+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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32717
PNG
(4-fluoranyl-N-(2-morpholin-4-ylcarbonylphenyl)benz...)
Show SMILES Fc1ccc(cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1
Show InChI InChI=1S/C18H17FN2O3/c19-14-7-5-13(6-8-14)17(22)20-16-4-2-1-3-15(16)18(23)21-9-11-24-12-10-21/h1-8H,9-12H2,(H,20,22)
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n/an/a 2.14E+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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32662
PNG
(MLS000074201 | N,N-Dicyclohexyl-2-(1-methyl-1H-tet...)
Show SMILES Cn1nnnc1SCC(=O)N(C1CCCCC1)C1CCCCC1
Show InChI InChI=1S/C16H27N5OS/c1-20-16(17-18-19-20)23-12-15(22)21(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h13-14H,2-12H2,1H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32667
PNG
(3-furancarboxylic acid [2-(2-furanyl)-4-(phenylimi...)
Show SMILES O=C(Oc1oc(nc1\C=N\c1ccccc1)-c1ccco1)c1ccoc1
Show InChI InChI=1S/C19H12N2O5/c22-18(13-8-10-23-12-13)26-19-15(11-20-14-5-2-1-3-6-14)21-17(25-19)16-7-4-9-24-16/h1-12H/b20-11+
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32668
PNG
(2-(dipropylamino)-N-(3-methoxyphenyl)-2-phenyl-ace...)
Show SMILES CCCN(CCC)C(C(=O)Nc1cccc(OC)c1)c1ccccc1
Show InChI InChI=1S/C21H28N2O2/c1-4-14-23(15-5-2)20(17-10-7-6-8-11-17)21(24)22-18-12-9-13-19(16-18)25-3/h6-13,16,20H,4-5,14-15H2,1-3H3,(H,22,24)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32670
PNG
(2-[2-(2,4-dihydroxy-3-methyl-phenyl)-2-keto-ethyl]...)
Show SMILES Cc1c(O)ccc(C(=O)CN2C(=O)c3ccccc3C2=O)c1O
Show InChI InChI=1S/C17H13NO5/c1-9-13(19)7-6-12(15(9)21)14(20)8-18-16(22)10-4-2-3-5-11(10)17(18)23/h2-7,19,21H,8H2,1H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32684
PNG
(2,5-diethoxy-N,N-bis(phenylmethyl)-4-(1,2,3,4-tetr...)
Show SMILES CCOc1cc(c(OCC)cc1-n1cnnn1)S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C25H27N5O4S/c1-3-33-23-16-25(24(34-4-2)15-22(23)30-19-26-27-28-30)35(31,32)29(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-16,19H,3-4,17-18H2,1-2H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(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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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32703
PNG
(MLS000529568 | Methyl-(3-phenyl-propyl)-amine | N-...)
Show SMILES CNCCCc1ccccc1
Show InChI InChI=1S/C10H15N/c1-11-9-5-8-10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32723
PNG
(8-ethoxy-N-[(4-methoxyphenyl)methyl]-5-quinolinesu...)
Show SMILES CCOc1ccc(c2cccnc12)S(=O)(=O)NCc1ccc(OC)cc1
Show InChI InChI=1S/C19H20N2O4S/c1-3-25-17-10-11-18(16-5-4-12-20-19(16)17)26(22,23)21-13-14-6-8-15(24-2)9-7-14/h4-12,21H,3,13H2,1-2H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32727
PNG
(3-(1-benzofuran-2-yl)-1-(2-pyridinylmethoxy)-2(1H)...)
Show SMILES [O-][n+]1c(-c2cc3ccccc3o2)c(=O)n(OCc2ccccn2)c2ccccc12
Show InChI InChI=1S/C22H15N3O4/c26-22-21(20-13-15-7-1-4-11-19(15)29-20)24(27)17-9-2-3-10-18(17)25(22)28-14-16-8-5-6-12-23-16/h1-13H,14H2
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32733
PNG
(MLS000554800 | N-(2-Diethylamino-ethyl)-2-(3-methy...)
Show SMILES CCN(CC)CCNC(=O)C(C)c1nn(C)c(=O)c2ccccc12
Show InChI InChI=1S/C18H26N4O2/c1-5-22(6-2)12-11-19-17(23)13(3)16-14-9-7-8-10-15(14)18(24)21(4)20-16/h7-10,13H,5-6,11-12H2,1-4H3,(H,19,23)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32739
PNG
(Benzofuran-2-carboxylic acid (1,5-dimethyl-3-oxo-2...)
Show SMILES Cc1c(NC(=O)c2cc3ccccc3o2)c(=O)n(-c2ccccc2)n1C
Show InChI InChI=1S/C20H17N3O3/c1-13-18(20(25)23(22(13)2)15-9-4-3-5-10-15)21-19(24)17-12-14-8-6-7-11-16(14)26-17/h3-12H,1-2H3,(H,21,24)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32740
PNG
(MLS000556530 | N-[2-Methoxy-5-(3-methyl-4-oxo-3,4-...)
Show SMILES COc1ccc(OCC(=O)Nc2cc(ccc2OC)-c2nn(C)c(=O)c3ccccc23)cc1
Show InChI InChI=1S/C25H23N3O5/c1-28-25(30)20-7-5-4-6-19(20)24(27-28)16-8-13-22(32-3)21(14-16)26-23(29)15-33-18-11-9-17(31-2)10-12-18/h4-14H,15H2,1-3H3,(H,26,29)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32743
PNG
(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid...)
Show SMILES CNC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C
Show InChI InChI=1S/C12H16N2O4/c1-6-10(8(3)15)7(2)14-11(6)12(17)18-5-9(16)13-4/h14H,5H2,1-4H3,(H,13,16)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32745
PNG
(5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1H-1,2,4-tri...)
Show SMILES COc1ccc(OCCSc2nnc[nH]2)cc1
Show InChI InChI=1S/C11H13N3O2S/c1-15-9-2-4-10(5-3-9)16-6-7-17-11-12-8-13-14-11/h2-5,8H,6-7H2,1H3,(H,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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32663
PNG
(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonic acid [1-(...)
Show SMILES Cc1ccc(cc1)-c1csc(n1)N1CCC(CC1)NS(=O)(=O)c1ccc2OCCOc2c1
Show InChI InChI=1S/C23H25N3O4S2/c1-16-2-4-17(5-3-16)20-15-31-23(24-20)26-10-8-18(9-11-26)25-32(27,28)19-6-7-21-22(14-19)30-13-12-29-21/h2-7,14-15,18,25H,8-13H2,1H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(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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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32719
PNG
(5-ethyl-1,3-dimethyl-5-phenyl-1,3-diazinane-2,4,6-...)
Show SMILES CCC1(C(=O)N(C)C(=O)N(C)C1=O)c1ccccc1
Show InChI InChI=1S/C14H16N2O3/c1-4-14(10-8-6-5-7-9-10)11(17)15(2)13(19)16(3)12(14)18/h5-9H,4H2,1-3H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32722
PNG
((4-chlorophenyl)-[3-(2-furanyl)-5-(methylthio)-1,2...)
Show SMILES CSc1nc(nn1C(=O)c1ccc(Cl)cc1)-c1ccco1
Show InChI InChI=1S/C14H10ClN3O2S/c1-21-14-16-12(11-3-2-8-20-11)17-18(14)13(19)9-4-6-10(15)7-5-9/h2-8H,1H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32752
PNG
(MLS000535158 | N-(4-fluorophenyl)-3-([1,2,4]triazo...)
Show SMILES Fc1ccc(NC(=O)CCSc2nnc3ccc4ccccc4n23)cc1
Show InChI InChI=1S/C19H15FN4OS/c20-14-6-8-15(9-7-14)21-18(25)11-12-26-19-23-22-17-10-5-13-3-1-2-4-16(13)24(17)19/h1-10H,11-12H2,(H,21,25)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32666
PNG
(1-Phenylmethanesulfonyl-4-(3-thiophen-2-yl-[1,2,4]...)
Show SMILES O=S(=O)(Cc1ccccc1)N1CCC(CC1)c1nc(no1)-c1cccs1
Show InChI InChI=1S/C18H19N3O3S2/c22-26(23,13-14-5-2-1-3-6-14)21-10-8-15(9-11-21)18-19-17(20-24-18)16-7-4-12-25-16/h1-7,12,15H,8-11,13H2
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32677
PNG
(2-[(4-cyclopentyloxyphenyl)methylamino]-1-butanol;...)
Show SMILES CCC(CO)NCc1ccc(OC2CCCC2)cc1
Show InChI InChI=1S/C16H25NO2/c1-2-14(12-18)17-11-13-7-9-16(10-8-13)19-15-5-3-4-6-15/h7-10,14-15,17-18H,2-6,11-12H2,1H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32706
PNG
(4-Amino-5,7-dimethoxy-2-pentafluoroethyl-quinoline...)
Show SMILES COc1cc(OC)c2c(N)c(C#N)c(nc2c1)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C14H10F5N3O2/c1-23-6-3-8-10(9(4-6)24-2)11(21)7(5-20)12(22-8)13(15,16)14(17,18)19/h3-4H,1-2H3,(H2,21,22)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32715
PNG
(2-(5-keto-3-methyl-3-pyrazolin-1-yl)-6-methyl-1H-p...)
Show SMILES Cc1cc(=O)n([nH]1)-c1nc(C)cc(=O)[nH]1
Show InChI InChI=1S/C9H10N4O2/c1-5-3-7(14)11-9(10-5)13-8(15)4-6(2)12-13/h3-4,12H,1-2H3,(H,10,11,14)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32721
PNG
(1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(phenylmeth...)
Show SMILES O=C(NCc1ccccc1)C1CCCN(C1)S(=O)(=O)c1cccc2nonc12
Show InChI InChI=1S/C19H20N4O4S/c24-19(20-12-14-6-2-1-3-7-14)15-8-5-11-23(13-15)28(25,26)17-10-4-9-16-18(17)22-27-21-16/h1-4,6-7,9-10,15H,5,8,11-13H2,(H,20,24)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32724
PNG
(2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophe...)
Show SMILES CCCC1CCc2c(C1)sc(N)c2C(N)=O
Show InChI InChI=1S/C12H18N2OS/c1-2-3-7-4-5-8-9(6-7)16-12(14)10(8)11(13)15/h7H,2-6,14H2,1H3,(H2,13,15)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32726
PNG
((4-fluorophenyl)-(4-nicotinoylpiperazino)methanone...)
Show SMILES Fc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1cccnc1
Show InChI InChI=1S/C17H16FN3O2/c18-15-5-3-13(4-6-15)16(22)20-8-10-21(11-9-20)17(23)14-2-1-7-19-12-14/h1-7,12H,8-11H2
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32730
PNG
(3-methyl-5-[(3-methyl-1-oxobutyl)amino]thiophene-2...)
Show SMILES COC(=O)c1sc(NC(=O)CC(C)C)c(C(=O)OC)c1C
Show InChI InChI=1S/C14H19NO5S/c1-7(2)6-9(16)15-12-10(13(17)19-4)8(3)11(21-12)14(18)20-5/h7H,6H2,1-5H3,(H,15,16)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32741
PNG
((2E)-2-[5-(4-ethylbenzyl)-4-keto-thiazolidin-2-yli...)
Show SMILES CCc1ccc(CC2SC(NC2=O)=C(C#N)C(C)=O)cc1
Show InChI InChI=1S/C16H16N2O2S/c1-3-11-4-6-12(7-5-11)8-14-15(20)18-16(21-14)13(9-17)10(2)19/h4-7,14H,3,8H2,1-2H3,(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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32744
PNG
(5-methyl-2-pyrazinecarboxylic acid [2-oxo-2-[(phen...)
Show SMILES Cc1cnc(cn1)C(=O)OCC(=O)NCc1ccccc1
Show InChI InChI=1S/C15H15N3O3/c1-11-7-17-13(9-16-11)15(20)21-10-14(19)18-8-12-5-3-2-4-6-12/h2-7,9H,8,10H2,1H3,(H,18,19)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32664
PNG
(6-chloranyl-4-phenyl-1H-quinazolin-2-one | 6-chlor...)
Show SMILES Clc1ccc2[nH]c(=O)nc(-c3ccccc3)c2c1
Show InChI InChI=1S/C14H9ClN2O/c15-10-6-7-12-11(8-10)13(17-14(18)16-12)9-4-2-1-3-5-9/h1-8H,(H,16,17,18)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32681
PNG
(1-Benzyl-5-[3-(3,5-dimethyl-pyrazol-1-yl)-2-hydrox...)
Show SMILES CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)Cn3nc(C)cc3C)cc12
Show InChI InChI=1S/C27H31N3O4/c1-5-33-27(32)26-20(4)29(15-21-9-7-6-8-10-21)25-12-11-23(14-24(25)26)34-17-22(31)16-30-19(3)13-18(2)28-30/h6-14,22,31H,5,15-17H2,1-4H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32685
PNG
(3-Benzenesulfonyl-1,2,3,4,5,6-hexahydro-1,5-methan...)
Show SMILES O=c1cccc2C3CC(CN(C3)S(=O)(=O)c3ccccc3)Cn12
Show InChI InChI=1S/C17H18N2O3S/c20-17-8-4-7-16-14-9-13(11-19(16)17)10-18(12-14)23(21,22)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32690
PNG
(1-[(2-chlorophenyl)-(1-p-anisyltetrazol-5-yl)methy...)
Show SMILES COc1ccc(Cn2nnnc2C(N2CCC(CC2)C(N)=O)c2ccccc2Cl)cc1
Show InChI InChI=1S/C22H25ClN6O2/c1-31-17-8-6-15(7-9-17)14-29-22(25-26-27-29)20(18-4-2-3-5-19(18)23)28-12-10-16(11-13-28)21(24)30/h2-9,16,20H,10-14H2,1H3,(H2,24,30)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32694
PNG
(MLS000525859 | N-[2-Oxo-1-(6-oxo-2-thioxo-3,6-dihy...)
Show SMILES O=C(NC(C(=O)c1ccccc1)n1c(=O)cc[nH]c1=S)c1ccccc1
Show InChI InChI=1S/C19H15N3O3S/c23-15-11-12-20-19(26)22(15)17(16(24)13-7-3-1-4-8-13)21-18(25)14-9-5-2-6-10-14/h1-12,17H,(H,20,26)(H,21,25)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32707
PNG
(MLS000538890 | N-(1,3-benzodioxol-5-yl)-5,7-dimeth...)
Show SMILES Cc1cc(C)n2nc(cc2n1)C(=O)Nc1ccc2OCOc2c1
Show InChI InChI=1S/C16H14N4O3/c1-9-5-10(2)20-15(17-9)7-12(19-20)16(21)18-11-3-4-13-14(6-11)23-8-22-13/h3-7H,8H2,1-2H3,(H,18,21)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(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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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32712
PNG
(4-[[2-[1-(4-methylphenyl)-3-(2-methylpropyl)-2,5-d...)
Show SMILES COC(=O)c1ccc(NC(=O)Cc2c(O)n(-c3ccc(C)cc3)c(=O)n2CC(C)C)cc1
Show InChI InChI=1S/C24H27N3O5/c1-15(2)14-26-20(22(29)27(24(26)31)19-11-5-16(3)6-12-19)13-21(28)25-18-9-7-17(8-10-18)23(30)32-4/h5-12,15,29H,13-14H2,1-4H3,(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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32737
PNG
(MLS000555890 | N-tert-Butyl-2-(5-ethyl-4-hydroxy-6...)
Show SMILES CCc1c(O)nc(SCC(=O)NC(C)(C)C)n(-c2ccccc2)c1=O
Show InChI InChI=1S/C18H23N3O3S/c1-5-13-15(23)19-17(25-11-14(22)20-18(2,3)4)21(16(13)24)12-9-7-6-8-10-12/h6-10,23H,5,11H2,1-4H3,(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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32742
PNG
(1-(3-Hydroxy-propyl)-2-phenyl-5,6,7,8-tetrahydro-1...)
Show SMILES OCCCn1c2CCCCc2c(=S)nc1-c1ccccc1
Show InChI InChI=1S/C17H20N2OS/c20-12-6-11-19-15-10-5-4-9-14(15)17(21)18-16(19)13-7-2-1-3-8-13/h1-3,7-8,20H,4-6,9-12H2
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32750
PNG
(MLS000567354 | N-methyl-N-(2-phenoxyethyl)-5-(1-pi...)
Show SMILES CN(CCOc1ccccc1)c1ccc(cn1)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C19H25N3O3S/c1-21(14-15-25-17-8-4-2-5-9-17)19-11-10-18(16-20-19)26(23,24)22-12-6-3-7-13-22/h2,4-5,8-11,16H,3,6-7,12-15H2,1H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32711
PNG
(2-methyl-5-oxo-4-(4-oxo-1-benzopyran-3-yl)-4,6,7,8...)
Show SMILES CC(C)OC(=O)C1=C(C)N=C2CCCC(=O)C2C1c1coc2ccccc2c1=O
Show InChI InChI=1S/C23H23NO5/c1-12(2)29-23(27)19-13(3)24-16-8-6-9-17(25)21(16)20(19)15-11-28-18-10-5-4-7-14(18)22(15)26/h4-5,7,10-12,20-21H,6,8-9H2,1-3H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32720
PNG
(MLS000522613 | N-(4-acetylphenyl)-3-pyrazolo[1,5-a...)
Show SMILES CC(=O)c1ccc(NC(=O)c2cnn3ccccc23)cc1
Show InChI InChI=1S/C16H13N3O2/c1-11(20)12-5-7-13(8-6-12)18-16(21)14-10-17-19-9-3-2-4-15(14)19/h2-10H,1H3,(H,18,21)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(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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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32748
PNG
(1-benzyl-3,5-dimethyl-pyrazole-4-carboxylic acid [...)
Show SMILES Cc1cc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)no1
Show InChI InChI=1S/C19H20N4O4/c1-12-9-16(22-27-12)20-17(24)11-26-19(25)18-13(2)21-23(14(18)3)10-15-7-5-4-6-8-15/h4-9H,10-11H2,1-3H3,(H,20,22,24)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32660
PNG
(2-(3-Ethyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-N-[5...)
Show SMILES CCn1nc(CC(=O)Nc2nnc(CC(=O)N3CCCC3)s2)c2ccccc2c1=O
Show InChI InChI=1S/C20H22N6O3S/c1-2-26-19(29)14-8-4-3-7-13(14)15(24-26)11-16(27)21-20-23-22-17(30-20)12-18(28)25-9-5-6-10-25/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,21,23,27)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32678
PNG
(1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)bu...)
Show SMILES CCCC(=O)n1nc(nc1SC)-c1ccccc1
Show InChI InChI=1S/C13H15N3OS/c1-3-7-11(17)16-13(18-2)14-12(15-16)10-8-5-4-6-9-10/h4-6,8-9H,3,7H2,1-2H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32679
PNG
(1,3-Dimethyl-10-oxo-10H-9-oxa-4-aza-phenanthrene-2...)
Show SMILES CCOC(=O)c1c(C)nc2c3ccccc3oc(=O)c2c1C
Show InChI InChI=1S/C17H15NO4/c1-4-21-16(19)13-9(2)14-15(18-10(13)3)11-7-5-6-8-12(11)22-17(14)20/h5-8H,4H2,1-3H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32680
PNG
(1-benzotriazolyl(1-naphthalenyl)methanone | Benzot...)
Show SMILES O=C(c1cccc2ccccc12)n1nnc2ccccc12
Show InChI InChI=1S/C17H11N3O/c21-17(20-16-11-4-3-10-15(16)18-19-20)14-9-5-7-12-6-1-2-8-13(12)14/h1-11H
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32686
PNG
(4-(2-Morpholin-4-yl-2-oxo-ethoxy)-N-p-tolyl-benzen...)
Show SMILES Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1
Show InChI InChI=1S/C19H22N2O5S/c1-15-2-4-16(5-3-15)20-27(23,24)18-8-6-17(7-9-18)26-14-19(22)21-10-12-25-13-11-21/h2-9,20H,10-14H2,1H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32700
PNG
(2-[5-(3-Amino-phenyl)-4-methyl-4H-[1,2,4]triazol-3...)
Show SMILES Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccc(N)c1
Show InChI InChI=1S/C17H23N5OS/c1-22-16(12-6-5-7-13(18)10-12)20-21-17(22)24-11-15(23)19-14-8-3-2-4-9-14/h5-7,10,14H,2-4,8-9,11,18H2,1H3,(H,19,23)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32702
PNG
(3-(4-Methoxy-phenyl)-2-propyl-3H-quinazolin-4-one ...)
Show SMILES CCCc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1
Show InChI InChI=1S/C18H18N2O2/c1-3-6-17-19-16-8-5-4-7-15(16)18(21)20(17)13-9-11-14(22-2)12-10-13/h4-5,7-12H,3,6H2,1-2H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32704
PNG
(7-methoxy-1-methyl-2-phenyl-4(1H)-quinolinone | 7-...)
Show SMILES COc1ccc2c(c1)n(C)c(cc2=O)-c1ccccc1
Show InChI InChI=1S/C17H15NO2/c1-18-15(12-6-4-3-5-7-12)11-17(19)14-9-8-13(20-2)10-16(14)18/h3-11H,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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32705
PNG
(2-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)benzami...)
Show SMILES Cc1ccccc1C(=O)N=c1sccn1C
Show InChI InChI=1S/C12H12N2OS/c1-9-5-3-4-6-10(9)11(15)13-12-14(2)7-8-16-12/h3-8H,1-2H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32710
PNG
(2-(4-methoxyphenyl)-N-piperonyl-acetamide | MLS000...)
Show SMILES COc1ccc(CC(=O)NCc2ccc3OCOc3c2)cc1
Show InChI InChI=1S/C17H17NO4/c1-20-14-5-2-12(3-6-14)9-17(19)18-10-13-4-7-15-16(8-13)22-11-21-15/h2-8H,9-11H2,1H3,(H,18,19)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32714
PNG
(MLS000520576 | N-(4-methylphenyl)-3-(1-pyrrolyl)pr...)
Show SMILES Cc1ccc(NC(=O)CCn2cccc2)cc1
Show InChI InChI=1S/C14H16N2O/c1-12-4-6-13(7-5-12)15-14(17)8-11-16-9-2-3-10-16/h2-7,9-10H,8,11H2,1H3,(H,15,17)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32716
PNG
(MLS000519753 | N-[1-(cyclopentylcarbamoyl)cyclohex...)
Show SMILES Cc1ccc(cc1)N(C(=O)c1ccccn1)C1(CCCCC1)C(=O)NC1CCCC1
Show InChI InChI=1S/C25H31N3O2/c1-19-12-14-21(15-13-19)28(23(29)22-11-5-8-18-26-22)25(16-6-2-7-17-25)24(30)27-20-9-3-4-10-20/h5,8,11-15,18,20H,2-4,6-7,9-10,16-17H2,1H3,(H,27,30)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32728
PNG
(1-benzotriazolyl-[3-(3-methoxyphenyl)-1-phenyl-4-p...)
Show SMILES COc1cccc(c1)-c1nn(cc1C(=O)n1nnc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H17N5O2/c1-30-18-11-7-8-16(14-18)22-19(15-27(25-22)17-9-3-2-4-10-17)23(29)28-21-13-6-5-12-20(21)24-26-28/h2-15H,1H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32731
PNG
(2-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-6,7-d...)
Show SMILES COc1cc(C=c2sc3=NCCCn3c2=O)ccc1O
Show InChI InChI=1S/C14H14N2O3S/c1-19-11-7-9(3-4-10(11)17)8-12-13(18)16-6-2-5-15-14(16)20-12/h3-4,7-8,17H,2,5-6H2,1H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32734
PNG
(5-Bromo-3-(2-3,4-dihydro-2H-quinolin-1-yl-acetylam...)
Show SMILES COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCCc2ccccc12
Show InChI InChI=1S/C21H20BrN3O3/c1-28-21(27)20-19(15-11-14(22)8-9-16(15)23-20)24-18(26)12-25-10-4-6-13-5-2-3-7-17(13)25/h2-3,5,7-9,11,23H,4,6,10,12H2,1H3,(H,24,26)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32735
PNG
(2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-...)
Show SMILES O=C(CSc1nc2CCCc2cc1C#N)Nc1sc2CCCc2c1C#N
Show InChI InChI=1S/C19H16N4OS2/c20-8-12-7-11-3-1-5-15(11)22-18(12)25-10-17(24)23-19-14(9-21)13-4-2-6-16(13)26-19/h7H,1-6,10H2,(H,23,24)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32738
PNG
(6,8-Diamino-4-(2-chloro-phenyl)-9-imino-2-oxo-1,3,...)
Show SMILES CN(C)C=O.NC1=c2c(N)c(C#N)c(N)nc2=C2C(CC(=O)N=C2S1)c1ccccc1Cl
Show InChI InChI=1S/C18H13ClN6OS.C3H7NO/c19-10-4-2-1-3-7(10)8-5-11(26)24-18-12(8)15-13(17(23)27-18)14(21)9(6-20)16(22)25-15;1-4(2)3-5/h1-4,8H,5,21,23H2,(H2,22,25);3H,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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32749
PNG
(MLS000536748 | N-[(4-nitrophenoxy)-oxo-phenyl--sul...)
Show SMILES CCOC(=O)N=S(=O)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1
Show InChI InChI=1S/C15H14N2O6S/c1-2-22-15(18)16-24(21,14-6-4-3-5-7-14)23-13-10-8-12(9-11-13)17(19)20/h3-11H,2H2,1H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32751
PNG
(MLS000567332 | N-(5-cyclopropyl-1,3,4-thiadiazol-2...)
Show SMILES Fc1ccccc1S(=O)(=O)NCCC(=O)Nc1nnc(s1)C1CC1
Show InChI InChI=1S/C14H15FN4O3S2/c15-10-3-1-2-4-11(10)24(21,22)16-8-7-12(20)17-14-19-18-13(23-14)9-5-6-9/h1-4,9,16H,5-8H2,(H,17,19,20)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32661
PNG
(7-Hydroxy-isothiazolo[4,3-d]pyrimidine-3-carboxyli...)
Show SMILES Cc1cccc(NC(=O)c2snc3c2nc[nH]c3=O)c1
Show InChI InChI=1S/C13H10N4O2S/c1-7-3-2-4-8(5-7)16-13(19)11-9-10(17-20-11)12(18)15-6-14-9/h2-6H,1H3,(H,16,19)(H,14,15,18)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32671
PNG
(3-(2-furyl)-5-(methylthio)-1-(2-thienylcarbonyl)-1...)
Show SMILES CSc1nc(nn1C(=O)c1cccs1)-c1ccco1
Show InChI InChI=1S/C12H9N3O2S2/c1-18-12-13-10(8-4-2-6-17-8)14-15(12)11(16)9-5-3-7-19-9/h2-7H,1H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32675
PNG
(1-(3-bromo-4-methoxybenzoyl)-1H-1,2,3-benzotriazol...)
Show SMILES COc1ccc(cc1Br)C(=O)n1nnc2ccccc12
Show InChI InChI=1S/C14H10BrN3O2/c1-20-13-7-6-9(8-10(13)15)14(19)18-12-5-3-2-4-11(12)16-17-18/h2-8H,1H3
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32691
PNG
(MLS000067834 | N-(4-Ethyl-phenyl)-2-(3-trifluorome...)
Show SMILES CCc1ccc(NC(=O)Cn2nc(c3CCCc23)C(F)(F)F)cc1
Show InChI InChI=1S/C17H18F3N3O/c1-2-11-6-8-12(9-7-11)21-15(24)10-23-14-5-3-4-13(14)16(22-23)17(18,19)20/h6-9H,2-5,10H2,1H3,(H,21,24)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32693
PNG
((3-chloranyl-4-oxidanylidene-chromen-7-yl) pyridin...)
Show SMILES Clc1coc2cc(OC(=O)c3cccnc3)ccc2c1=O
Show InChI InChI=1S/C15H8ClNO4/c16-12-8-20-13-6-10(3-4-11(13)14(12)18)21-15(19)9-2-1-5-17-7-9/h1-8H
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32699
PNG
(Cyclohexanecarboxylic acid (2-isopropyl-1H-benzoim...)
Show SMILES CC(C)c1nc2ccc(NC(=O)C3CCCCC3)cc2[nH]1
Show InChI InChI=1S/C17H23N3O/c1-11(2)16-19-14-9-8-13(10-15(14)20-16)18-17(21)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3,(H,18,21)(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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32708
PNG
(3-({[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]...)
Show SMILES COc1cc(OC)cc(c1)-c1nnc(SCc2cccc(c2)C(O)=O)o1
Show InChI InChI=1S/C18H16N2O5S/c1-23-14-7-13(8-15(9-14)24-2)16-19-20-18(25-16)26-10-11-4-3-5-12(6-11)17(21)22/h3-9H,10H2,1-2H3,(H,21,22)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32713
PNG
((3-amino-1,2,4-triazol-4-yl)-(4-methylphenyl)metha...)
Show SMILES Cc1ccc(cc1)C(=O)n1cnnc1N
Show InChI InChI=1S/C10H10N4O/c1-7-2-4-8(5-3-7)9(15)14-6-12-13-10(14)11/h2-6H,1H3,(H2,11,13)
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32718
PNG
(2-benzylimino-8-ethoxy-chromene-3-carboxamide | 2-...)
Show SMILES CCOc1cccc2cc(C(N)=O)\c(=N\Cc3ccccc3)oc12
Show InChI InChI=1S/C19H18N2O3/c1-2-23-16-10-6-9-14-11-15(18(20)22)19(24-17(14)16)21-12-13-7-4-3-5-8-13/h3-11H,2,12H2,1H3,(H2,20,22)/b21-19-
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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/Q2W957K6
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM32753
PNG
(2-(cyclohexanecarbonylamino)acetic acid [2-(4-cyan...)
Show SMILES O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C18H21N3O4/c19-10-13-6-8-15(9-7-13)21-16(22)12-25-17(23)11-20-18(24)14-4-2-1-3-5-14/h6-9,14H,1-5,11-12H2,(H,20,24)(H,21,22)
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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/Q2W957K6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%