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Compile Data Set for Download or QSAR

Found 23 hits of ic50 for UniProtKB: P01008   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50037996
PNG
(1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimido...)
Show SMILES NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1
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n/an/a 570n/an/an/an/an/an/a



Institute of Chemistry

Curated by ChEMBL


Assay Description
Antithrombin III (ATIII)-mediated anti-Xa activity was determined


Bioorg Med Chem Lett 9: 2013-8 (1999)

More data for this
Ligand-Target Pair
ATIII/alphaIIa


(Homo sapiens (Human))
BDBM264613
PNG
(US9718760, C157)
Show SMILES CCCCCCCCCCN(S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(O)c(O)c1
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n/an/a 4.44E+4n/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN; EASTERN MICHIGAN UNIVERSITY

US Patent




US Patent US9718760 (2017)


Article DOI: 10.1021/jm0492397
More data for this
Ligand-Target Pair
ATIII/alphaIIa


(Homo sapiens (Human))
BDBM264597
PNG
(US9718760, C152)
Show SMILES CCCCCCCCN(S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1cc(F)c(O)c(F)c1
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n/an/a 8.70E+4n/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN; EASTERN MICHIGAN UNIVERSITY

US Patent




US Patent US9718760 (2017)


Article DOI: 10.1021/jm0492397
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50393527
PNG
(CHEMBL2158198)
Show SMILES OS(=O)(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc2cc(O[C@@H]4O[C@H](COS(O)(=O)=O)[C@@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]4OS(O)(=O)=O)ccc2c3=O)[C@H](OS(O)(=O)=O)[C@@H](OS(O)(=O)=O)[C@@H]1OS(O)(=O)=O |r|
Show InChI InChI=1S/C25H28O38S8/c26-17-11-3-1-9(53-24-22(62-70(45,46)47)20(60-68(39,40)41)18(58-66(33,34)35)15(56-24)7-51-64(27,28)29)5-13(11)55-14-6-10(2-4-12(14)17)54-25-23(63-71(48,49)50)21(61-69(42,43)44)19(59-67(36,37)38)16(57-25)8-52-65(30,31)32/h1-6,15-16,18-25H,7-8H2,(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/t15-,16-,18-,19-,20+,21+,22-,23-,24-,25-/m1/s1
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n/an/a 1.90E+5n/an/an/an/an/an/a



Universidade do Porto (CEQUIMED-UP)

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a/antithrombin 3 assessed as CBS 31.39 substrate hydrolysis by spectrophotometric analysis


J Med Chem 54: 5373-84 (2011)


Article DOI: 10.1021/jm2006589
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50310312
PNG
(CHEMBL597509 | N,N'-bis(3,4-dihydroxybenzenesulfon...)
Show SMILES Oc1ccc(cc1O)S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C16H18N2O8S2/c19-13-3-1-11(9-15(13)21)27(23,24)17-5-7-18(8-6-17)28(25,26)12-2-4-14(20)16(22)10-12/h1-4,9-10,19-22H,5-8H2
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n/an/a>3.00E+5n/an/an/an/an/an/a



Eastern Michigan University

Curated by ChEMBL


Assay Description
Inhibition of antithrombin-3 assessed as residual alpha-thrombin activity


Bioorg Med Chem Lett 20: 966-70 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.051
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50310299
PNG
(CHEMBL599342 | N,N'-(ethane-1,2-diyl)bis(N-ethyl-3...)
Show SMILES CCN(CCN(CC)S(=O)(=O)c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C22H32N2O8S2/c1-7-23(33(25,26)17-9-11-19(29-3)21(15-17)31-5)13-14-24(8-2)34(27,28)18-10-12-20(30-4)22(16-18)32-6/h9-12,15-16H,7-8,13-14H2,1-6H3
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n/an/a>3.00E+5n/an/an/an/an/an/a



Eastern Michigan University

Curated by ChEMBL


Assay Description
Inhibition of antithrombin-3 assessed as residual alpha-thrombin activity


Bioorg Med Chem Lett 20: 966-70 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.051
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50310309
PNG
(CHEMBL596879 | N-(3,4-dihydroxyphenylsulfonyl)-N-h...)
Show SMILES CCCCCCN(S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C18H23NO8S2/c1-2-3-4-5-10-19(28(24,25)13-6-8-15(20)17(22)11-13)29(26,27)14-7-9-16(21)18(23)12-14/h6-9,11-12,20-23H,2-5,10H2,1H3
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n/an/a>3.00E+5n/an/an/an/an/an/a



Eastern Michigan University

Curated by ChEMBL


Assay Description
Inhibition of antithrombin-3 assessed as residual alpha-thrombin activity


Bioorg Med Chem Lett 20: 966-70 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.051
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50310311
PNG
(CHEMBL601265 | N-cyclohexyl-N-(3,4-dihydroxyphenyl...)
Show SMILES Oc1ccc(cc1O)S(=O)(=O)N(C1CCCCC1)S(=O)(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C18H21NO8S2/c20-15-8-6-13(10-17(15)22)28(24,25)19(12-4-2-1-3-5-12)29(26,27)14-7-9-16(21)18(23)11-14/h6-12,20-23H,1-5H2
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n/an/a>3.00E+5n/an/an/an/an/an/a



Eastern Michigan University

Curated by ChEMBL


Assay Description
Inhibition of antithrombin-3 assessed as residual alpha-thrombin activity


Bioorg Med Chem Lett 20: 966-70 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.051
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50310310
PNG
(CHEMBL596880 | N-benzyl-N-(3,4-dihydroxyphenylsulf...)
Show SMILES Oc1ccc(cc1O)S(=O)(=O)N(Cc1ccccc1)S(=O)(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C19H17NO8S2/c21-16-8-6-14(10-18(16)23)29(25,26)20(12-13-4-2-1-3-5-13)30(27,28)15-7-9-17(22)19(24)11-15/h1-11,21-24H,12H2
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n/an/a>3.00E+5n/an/an/an/an/an/a



Eastern Michigan University

Curated by ChEMBL


Assay Description
Inhibition of antithrombin-3 assessed as residual alpha-thrombin activity


Bioorg Med Chem Lett 20: 966-70 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.051
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50310306
PNG
(CHEMBL611972 | N,N'-(ethane-1,2-diyl)bis(N-ethylbe...)
Show SMILES CCN(CCN(CC)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C18H24N2O4S2/c1-3-19(25(21,22)17-11-7-5-8-12-17)15-16-20(4-2)26(23,24)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3
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n/an/a>3.00E+5n/an/an/an/an/an/a



Eastern Michigan University

Curated by ChEMBL


Assay Description
Inhibition of antithrombin-3 assessed as residual alpha-thrombin activity


Bioorg Med Chem Lett 20: 966-70 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.051
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50310313
PNG
(CHEMBL596860 | N,N'-(ethane-1,2-diyl)bis(N-ethyl-2...)
Show SMILES CCN(CCN(CC)S(=O)(=O)c1cc(O)ccc1O)S(=O)(=O)c1cc(O)ccc1O
Show InChI InChI=1S/C18H24N2O8S2/c1-3-19(29(25,26)17-11-13(21)5-7-15(17)23)9-10-20(4-2)30(27,28)18-12-14(22)6-8-16(18)24/h5-8,11-12,21-24H,3-4,9-10H2,1-2H3
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n/an/a>3.00E+5n/an/an/an/an/an/a



Eastern Michigan University

Curated by ChEMBL


Assay Description
Inhibition of antithrombin-3 assessed as residual alpha-thrombin activity


Bioorg Med Chem Lett 20: 966-70 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.051
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50310305
PNG
(CHEMBL596859 | N,N'-(ethane-1,2-diyl)bis(N-ethyl-4...)
Show SMILES CCN(CCN(CC)S(=O)(=O)c1ccc(O)cc1)S(=O)(=O)c1ccc(O)cc1
Show InChI InChI=1S/C18H24N2O6S2/c1-3-19(27(23,24)17-9-5-15(21)6-10-17)13-14-20(4-2)28(25,26)18-11-7-16(22)8-12-18/h5-12,21-22H,3-4,13-14H2,1-2H3
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n/an/a>3.00E+5n/an/an/an/an/an/a



Eastern Michigan University

Curated by ChEMBL


Assay Description
Inhibition of antithrombin-3 assessed as residual alpha-thrombin activity


Bioorg Med Chem Lett 20: 966-70 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.051
More data for this
Ligand-Target Pair
ATIII/alphaIIa


(Homo sapiens (Human))
BDBM264614
PNG
(US9718760, C158)
Show SMILES CCCCCCCCCCCCN(S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(O)c(O)c1
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n/an/a 5.47E+5n/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN; EASTERN MICHIGAN UNIVERSITY

US Patent




US Patent US9718760 (2017)


Article DOI: 10.1021/jm0492397
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50310308
PNG
(CHEMBL597478 | N-(3,4-dihydroxyphenylsulfonyl)-3,4...)
Show SMILES CCCN(S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H17NO8S2/c1-2-7-16(25(21,22)10-3-5-12(17)14(19)8-10)26(23,24)11-4-6-13(18)15(20)9-11/h3-6,8-9,17-20H,2,7H2,1H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



Eastern Michigan University

Curated by ChEMBL


Assay Description
Inhibition of antithrombin-3 assessed as residual alpha-thrombin activity


Bioorg Med Chem Lett 20: 966-70 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.051
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50310304
PNG
(CHEMBL597510 | N,N'-(ethane-1,2-diyl)bis(N-ethyl-3...)
Show SMILES CCN(CCN(CC)S(=O)(=O)c1cccc(O)c1)S(=O)(=O)c1cccc(O)c1
Show InChI InChI=1S/C18H24N2O6S2/c1-3-19(27(23,24)17-9-5-7-15(21)13-17)11-12-20(4-2)28(25,26)18-10-6-8-16(22)14-18/h5-10,13-14,21-22H,3-4,11-12H2,1-2H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



Eastern Michigan University

Curated by ChEMBL


Assay Description
Inhibition of antithrombin-3 assessed as residual alpha-thrombin activity


Bioorg Med Chem Lett 20: 966-70 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.051
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50310301
PNG
(CHEMBL599742 | N,N'-(ethane-1,2-diyl)bis(N-ethyl-3...)
Show SMILES CCN(CCN(CC)S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C18H24N2O8S2/c1-3-19(29(25,26)13-5-7-15(21)17(23)11-13)9-10-20(4-2)30(27,28)14-6-8-16(22)18(24)12-14/h5-8,11-12,21-24H,3-4,9-10H2,1-2H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



Eastern Michigan University

Curated by ChEMBL


Assay Description
Inhibition of antithrombin-3 assessed as residual alpha-thrombin activity


Bioorg Med Chem Lett 20: 966-70 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.051
More data for this
Ligand-Target Pair
ATIII/alphaIIa


(Homo sapiens (Human))
BDBM264648
PNG
(US9718760, C161)
Show SMILES CCCCCCCCNC(=O)c1cc(O)c(O)c(O)c1
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n/an/a 1.67E+6n/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN; EASTERN MICHIGAN UNIVERSITY

US Patent




US Patent US9718760 (2017)


Article DOI: 10.1021/jm0492397
More data for this
Ligand-Target Pair
ATIII/alphaIIa


(Homo sapiens (Human))
BDBM264598
PNG
(US9718760, C155)
Show SMILES CCCCCCCCN(S(=O)(=O)c1cc(F)c(O)c(F)c1)S(=O)(=O)c1cc(F)c(O)c(F)c1
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n/an/a 2.33E+6n/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN; EASTERN MICHIGAN UNIVERSITY

US Patent




US Patent US9718760 (2017)


Article DOI: 10.1021/jm0492397
More data for this
Ligand-Target Pair
ATIII/alphaIIa


(Homo sapiens (Human))
BDBM264627
PNG
(US9718760, C160)
Show SMILES Oc1ccc(cc1O)S(=O)(=O)NCc1ccccc1
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n/an/a 2.33E+6n/an/an/an/an/a25



THE REGENTS OF THE UNIVERSITY OF MICHIGAN; EASTERN MICHIGAN UNIVERSITY

US Patent




US Patent US9718760 (2017)


Article DOI: 10.1021/jm0492397
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50310303
PNG
(CHEMBL599769 | N,N'-(hexane-1,6-diyl)bis(3,4-dihyd...)
Show SMILES Oc1ccc(cc1O)S(=O)(=O)NCCCCCCNS(=O)(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C18H24N2O8S2/c21-15-7-5-13(11-17(15)23)29(25,26)19-9-3-1-2-4-10-20-30(27,28)14-6-8-16(22)18(24)12-14/h5-8,11-12,19-24H,1-4,9-10H2
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n/an/a>3.00E+6n/an/an/an/an/an/a



Eastern Michigan University

Curated by ChEMBL


Assay Description
Inhibition of antithrombin-3 assessed as residual alpha-thrombin activity


Bioorg Med Chem Lett 20: 966-70 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.051
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50310307
PNG
(CHEMBL596861 | N,N'-(ethane-1,2-diyl)bis(N-ethyl-3...)
Show SMILES CCN(CCN(CC)S(=O)(=O)c1cc(F)c(O)c(F)c1)S(=O)(=O)c1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C18H20F4N2O6S2/c1-3-23(31(27,28)11-7-13(19)17(25)14(20)8-11)5-6-24(4-2)32(29,30)12-9-15(21)18(26)16(22)10-12/h7-10,25-26H,3-6H2,1-2H3
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n/an/a>3.00E+6n/an/an/an/an/an/a



Eastern Michigan University

Curated by ChEMBL


Assay Description
Inhibition of antithrombin-3 assessed as residual alpha-thrombin activity


Bioorg Med Chem Lett 20: 966-70 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.051
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50310302
PNG
(CHEMBL611992 | N,N'-(butane-1,4-diyl)bis(3,4-dihyd...)
Show SMILES Oc1ccc(cc1O)S(=O)(=O)NCCCCNS(=O)(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C16H20N2O8S2/c19-13-5-3-11(9-15(13)21)27(23,24)17-7-1-2-8-18-28(25,26)12-4-6-14(20)16(22)10-12/h3-6,9-10,17-22H,1-2,7-8H2
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n/an/a>3.00E+6n/an/an/an/an/an/a



Eastern Michigan University

Curated by ChEMBL


Assay Description
Inhibition of antithrombin-3 assessed as residual alpha-thrombin activity


Bioorg Med Chem Lett 20: 966-70 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.051
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (Human))
BDBM50310300
PNG
(CHEMBL606451 | N,N'-(ethane-1,2-diyl)bis(3,4-dihyd...)
Show SMILES Oc1ccc(cc1O)S(=O)(=O)NCCNS(=O)(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C14H16N2O8S2/c17-11-3-1-9(7-13(11)19)25(21,22)15-5-6-16-26(23,24)10-2-4-12(18)14(20)8-10/h1-4,7-8,15-20H,5-6H2
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PubMed
n/an/a>3.00E+6n/an/an/an/an/an/a



Eastern Michigan University

Curated by ChEMBL


Assay Description
Inhibition of antithrombin-3 assessed as residual alpha-thrombin activity


Bioorg Med Chem Lett 20: 966-70 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.051
More data for this
Ligand-Target Pair