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Compile Data Set for Download or QSAR

Found 193 hits with Last Name = 'doughan' and Initial = 'b'   
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 X


(Homo sapiens (Human))		BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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 0.0130n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Coagulation factor Xa (serine protease) was determined

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113598
PNG
((Z)-3-(3-Carbamimidoyl-4-fluoro-phenyl)-2-fluoro-b...)
Show SMILES C\C(=C(/F)C(=O)Nc1ccc(cc1Cl)-c1ccccc1S(N)(=O)=O)c1ccc(F)c(c1)C(N)=N
Show InChI InChI=1S/C23H19ClF2N4O3S/c1-12(13-6-8-18(25)16(10-13)22(27)28)21(26)23(31)30-19-9-7-14(11-17(19)24)15-4-2-3-5-20(15)34(29,32)33/h2-11H,1H3,(H3,27,28)(H,30,31)(H2,29,32,33)/b21-12+
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 0.180n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against factor Xa,activity expressed as Ki nM

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50103666
PNG
(2-(3-Carbamimidoyl-phenoxy)-2-phenyl-N-[4-(pyrroli...)
Show SMILES NC(=N)c1cccc(OC(C(=O)Nc2ccc(cc2)C(=O)N2CCCC2)c2ccccc2)c1
Show InChI InChI=1S/C26H26N4O3/c27-24(28)20-9-6-10-22(17-20)33-23(18-7-2-1-3-8-18)25(31)29-21-13-11-19(12-14-21)26(32)30-15-4-5-16-30/h1-3,6-14,17,23H,4-5,15-16H2,(H3,27,28)(H,29,31)
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n/an/a 0.180n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against coagulation factor X

Bioorg Med Chem Lett 11: 2279-82 (2001)


BindingDB Entry DOI: 10.7270/Q2SQ8ZN4
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113591
PNG
((E)-3-(3-Carbamimidoyl-phenyl)-2-fluoro-but-2-enoi...)
Show SMILES C\C(=C(/F)C(=O)Nc1ccc(cc1F)-c1ccccc1S(N)(=O)=O)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C23H20F2N4O3S/c1-13(14-5-4-6-16(11-14)22(26)27)21(25)23(30)29-19-10-9-15(12-18(19)24)17-7-2-3-8-20(17)33(28,31)32/h2-12H,1H3,(H3,26,27)(H,29,30)(H2,28,31,32)/b21-13+
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n/an/a 0.200n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113590
PNG
((E)-3-(3-Carbamimidoyl-phenyl)-2-fluoro-but-2-enoi...)
Show SMILES C\C(=C(/F)C(=O)Nc1ccc(cc1Br)-c1ccccc1S(N)(=O)=O)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C23H20BrFN4O3S/c1-13(14-5-4-6-16(11-14)22(26)27)21(25)23(30)29-19-10-9-15(12-18(19)24)17-7-2-3-8-20(17)33(28,31)32/h2-12H,1H3,(H3,26,27)(H,29,30)(H2,28,31,32)/b21-13+
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n/an/a 0.5n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113586
PNG
((E)-3-(3-Carbamimidoyl-phenyl)-2-fluoro-but-2-enoi...)
Show SMILES C\C(=C(/F)C(=O)Nc1ccc(cc1Cl)-c1ccccc1S(N)(=O)=O)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C23H20ClFN4O3S/c1-13(14-5-4-6-16(11-14)22(26)27)21(25)23(30)29-19-10-9-15(12-18(19)24)17-7-2-3-8-20(17)33(28,31)32/h2-12H,1H3,(H3,26,27)(H,29,30)(H2,28,31,32)/b21-13+
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n/an/a 0.5n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50103665
PNG
(2-(3-Carbamimidoyl-phenoxy)-2-phenyl-N-(2'-sulfamo...)
Show SMILES NC(=N)c1cccc(OC(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)c2ccccc2)c1
Show InChI InChI=1S/C27H24N4O4S/c28-26(29)20-9-6-10-22(17-20)35-25(19-7-2-1-3-8-19)27(32)31-21-15-13-18(14-16-21)23-11-4-5-12-24(23)36(30,33)34/h1-17,25H,(H3,28,29)(H,31,32)(H2,30,33,34)
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n/an/a 0.550n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against coagulation factor X

Bioorg Med Chem Lett 11: 2279-82 (2001)


BindingDB Entry DOI: 10.7270/Q2SQ8ZN4
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50103676
PNG
(2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-N-[4-(pyrrol...)
Show SMILES NC(=N)c1ccc(O)c(OCC(=O)Nc2ccc(cc2)C(=O)N2CCCC2)c1
Show InChI InChI=1S/C20H22N4O4/c21-19(22)14-5-8-16(25)17(11-14)28-12-18(26)23-15-6-3-13(4-7-15)20(27)24-9-1-2-10-24/h3-8,11,25H,1-2,9-10,12H2,(H3,21,22)(H,23,26)
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n/an/a 0.700n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against coagulation factor X

Bioorg Med Chem Lett 11: 2279-82 (2001)


BindingDB Entry DOI: 10.7270/Q2SQ8ZN4
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113598
PNG
((Z)-3-(3-Carbamimidoyl-4-fluoro-phenyl)-2-fluoro-b...)
Show SMILES C\C(=C(/F)C(=O)Nc1ccc(cc1Cl)-c1ccccc1S(N)(=O)=O)c1ccc(F)c(c1)C(N)=N
Show InChI InChI=1S/C23H19ClF2N4O3S/c1-12(13-6-8-18(25)16(10-13)22(27)28)21(26)23(31)30-19-9-7-14(11-17(19)24)15-4-2-3-5-20(15)34(29,32)33/h2-11H,1H3,(H3,27,28)(H,30,31)(H2,29,32,33)/b21-12+
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n/an/a 0.740n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113593
PNG
((Z)-3-(3-Carbamimidoyl-4-fluoro-phenyl)-2-fluoro-b...)
Show SMILES C\C(=C(/F)C(=O)Nc1ccc(cc1Br)-c1ccccc1S(N)(=O)=O)c1ccc(F)c(c1)C(N)=N
Show InChI InChI=1S/C23H19BrF2N4O3S/c1-12(13-6-8-18(25)16(10-13)22(27)28)21(26)23(31)30-19-9-7-14(11-17(19)24)15-4-2-3-5-20(15)34(29,32)33/h2-11H,1H3,(H3,27,28)(H,30,31)(H2,29,32,33)/b21-12+
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n/an/a 0.75n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50103684
PNG
(CHEMBL75333 | N-[2-Bromo-4-(pyrrolidine-1-carbonyl...)
Show SMILES NC(=N)c1cccc(OC(C(=O)Nc2ccc(cc2Br)C(=O)N2CCCC2)c2ccccc2)c1
Show InChI InChI=1S/C26H25BrN4O3/c27-21-16-19(26(33)31-13-4-5-14-31)11-12-22(21)30-25(32)23(17-7-2-1-3-8-17)34-20-10-6-9-18(15-20)24(28)29/h1-3,6-12,15-16,23H,4-5,13-14H2,(H3,28,29)(H,30,32)
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n/an/a 0.990n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against coagulation factor X

Bioorg Med Chem Lett 11: 2279-82 (2001)


BindingDB Entry DOI: 10.7270/Q2SQ8ZN4
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113584
PNG
((E)-3-(3-Carbamimidoyl-phenyl)-2-fluoro-but-2-enoi...)
Show SMILES C\C(=C(/F)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C23H21FN4O3S/c1-14(16-5-4-6-17(13-16)22(25)26)21(24)23(29)28-18-11-9-15(10-12-18)19-7-2-3-8-20(19)32(27,30)31/h2-13H,1H3,(H3,25,26)(H,28,29)(H2,27,30,31)/b21-14+
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n/an/a 1n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113612
PNG
((Z)-3-(3-Carbamimidoyl-4-fluoro-phenyl)-2-fluoro-b...)
Show SMILES C\C(=C(/F)C(=O)Nc1ccc(cc1F)-c1ccccc1S(N)(=O)=O)c1ccc(F)c(c1)C(N)=N
Show InChI InChI=1S/C23H19F3N4O3S/c1-12(13-6-8-17(24)16(10-13)22(27)28)21(26)23(31)30-19-9-7-14(11-18(19)25)15-4-2-3-5-20(15)34(29,32)33/h2-11H,1H3,(H3,27,28)(H,30,31)(H2,29,32,33)/b21-12+
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n/an/a 1.5n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50103671
PNG
(2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-N-(2'-sulfam...)
Show SMILES NC(=N)c1ccc(O)c(OCC(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)c1
Show InChI InChI=1S/C21H20N4O5S/c22-21(23)14-7-10-17(26)18(11-14)30-12-20(27)25-15-8-5-13(6-9-15)16-3-1-2-4-19(16)31(24,28)29/h1-11,26H,12H2,(H3,22,23)(H,25,27)(H2,24,28,29)
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n/an/a 2.20n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against coagulation factor X

Bioorg Med Chem Lett 11: 2279-82 (2001)


BindingDB Entry DOI: 10.7270/Q2SQ8ZN4
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113611
PNG
((Z)-3-(2-Amino-5-carbamimidoyl-phenyl)-2-fluoro-bu...)
Show SMILES C\C(=C(/F)C(=O)Nc1ccc(cc1F)-c1ccccc1S(N)(=O)=O)c1cc(ccc1N)C(N)=N
Show InChI InChI=1S/C23H21F2N5O3S/c1-12(16-10-14(22(27)28)6-8-18(16)26)21(25)23(31)30-19-9-7-13(11-17(19)24)15-4-2-3-5-20(15)34(29,32)33/h2-11H,26H2,1H3,(H3,27,28)(H,30,31)(H2,29,32,33)/b21-12+
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n/an/a 2.60n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50106064
PNG
((S)-2-(3-Carbamimidoyl-benzoyl)-1,2,3,4-tetrahydro...)
Show SMILES NC(=N)c1cccc(c1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C30H27N5O4S/c31-28(32)21-8-5-9-22(16-21)30(37)35-18-23-7-2-1-6-20(23)17-26(35)29(36)34-24-14-12-19(13-15-24)25-10-3-4-11-27(25)40(33,38)39/h1-16,26H,17-18H2,(H3,31,32)(H,34,36)(H2,33,38,39)/t26-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of human coagulation factor Xa.

Bioorg Med Chem Lett 11: 2947-50 (2001)


BindingDB Entry DOI: 10.7270/Q27H1HW6
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113603
PNG
((E)-3-(3-Carbamimidoyl-phenyl)-2,4,4,4-tetrafluoro...)
Show SMILES NC(=N)c1cccc(c1)C(=C(\F)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)\C(F)(F)F
Show InChI InChI=1S/C23H18F4N4O3S/c24-20(19(23(25,26)27)14-4-3-5-15(12-14)21(28)29)22(32)31-16-10-8-13(9-11-16)17-6-1-2-7-18(17)35(30,33)34/h1-12H,(H3,28,29)(H,31,32)(H2,30,33,34)/b20-19-
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n/an/a 3n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50103680
PNG
(CHEMBL75287 | N-(3-Bromo-2'-sulfamoyl-biphenyl-4-y...)
Show SMILES NC(=N)c1cccc(OC(C(=O)Nc2ccc(cc2Br)-c2ccccc2S(N)(=O)=O)c2ccccc2)c1
Show InChI InChI=1S/C27H23BrN4O4S/c28-22-16-18(21-11-4-5-12-24(21)37(31,34)35)13-14-23(22)32-27(33)25(17-7-2-1-3-8-17)36-20-10-6-9-19(15-20)26(29)30/h1-16,25H,(H3,29,30)(H,32,33)(H2,31,34,35)
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n/an/a 3.20n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against coagulation factor X

Bioorg Med Chem Lett 11: 2279-82 (2001)


BindingDB Entry DOI: 10.7270/Q2SQ8ZN4
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113585
PNG
((Z)-3-(3-Carbamimidoyl-4-fluoro-phenyl)-2-fluoro-b...)
Show SMILES C\C(=C(/F)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)c1ccc(F)c(c1)C(N)=N
Show InChI InChI=1S/C23H20F2N4O3S/c1-13(15-8-11-19(24)18(12-15)22(26)27)21(25)23(30)29-16-9-6-14(7-10-16)17-4-2-3-5-20(17)33(28,31)32/h2-12H,1H3,(H3,26,27)(H,29,30)(H2,28,31,32)/b21-13+
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n/an/a 3.60n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113619
PNG
((E)-3-(3-Carbamimidoyl-phenyl)-2-fluoro-4-hydroxy-...)
Show SMILES NC(=N)c1cccc(c1)C(\CO)=C(\F)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H21FN4O4S/c24-21(19(13-29)15-4-3-5-16(12-15)22(25)26)23(30)28-17-10-8-14(9-11-17)18-6-1-2-7-20(18)33(27,31)32/h1-12,29H,13H2,(H3,25,26)(H,28,30)(H2,27,31,32)/b21-19+
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n/an/a 3.70n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113605
PNG
((E)-3-(3-Carbamimidoyl-phenyl)-but-2-enoic acid (2...)
Show SMILES C\C(=C\C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C23H22N4O3S/c1-15(17-5-4-6-18(14-17)23(24)25)13-22(28)27-19-11-9-16(10-12-19)20-7-2-3-8-21(20)31(26,29)30/h2-14H,1H3,(H3,24,25)(H,27,28)(H2,26,29,30)/b15-13-
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n/an/a 4n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50103667
PNG
(2-(3-Carbamimidoyl-phenoxy)-N-(3-fluoro-4-morpholi...)
Show SMILES NC(=N)c1cccc(OC(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)c2ccccc2)c1
Show InChI InChI=1S/C25H25FN4O3/c26-21-16-19(9-10-22(21)30-11-13-32-14-12-30)29-25(31)23(17-5-2-1-3-6-17)33-20-8-4-7-18(15-20)24(27)28/h1-10,15-16,23H,11-14H2,(H3,27,28)(H,29,31)
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n/an/a 4.40n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against coagulation factor X

Bioorg Med Chem Lett 11: 2279-82 (2001)


BindingDB Entry DOI: 10.7270/Q2SQ8ZN4
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113613
PNG
((E)-3-(3-Carbamimidoyl-phenyl)-5-methyl-hex-2-enoi...)
Show SMILES CC(C)C\C(=C\C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C26H28N4O3S/c1-17(2)14-21(19-6-5-7-20(15-19)26(27)28)16-25(31)30-22-12-10-18(11-13-22)23-8-3-4-9-24(23)34(29,32)33/h3-13,15-17H,14H2,1-2H3,(H3,27,28)(H,30,31)(H2,29,32,33)/b21-16-
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n/an/a 5n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50103672
PNG
(2-(3-Carbamimidoyl-phenoxy)-N-[4-(2,5-dihydro-pyrr...)
Show SMILES NC(=N)c1cccc(OCC(=O)Nc2ccc(cc2)C(=O)N2CC=CC2)c1 |c:24|
Show InChI InChI=1S/C20H20N4O3/c21-19(22)15-4-3-5-17(12-15)27-13-18(25)23-16-8-6-14(7-9-16)20(26)24-10-1-2-11-24/h1-9,12H,10-11,13H2,(H3,21,22)(H,23,25)
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n/an/a 6.30n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against coagulation factor X

Bioorg Med Chem Lett 11: 2279-82 (2001)


BindingDB Entry DOI: 10.7270/Q2SQ8ZN4
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50103681
PNG
(3-(3-Carbamimidoyl-phenoxy)-N-(2'-sulfamoyl-biphen...)
Show SMILES NC(=N)c1cccc(OCCC(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)c1
Show InChI InChI=1S/C22H22N4O4S/c23-22(24)16-4-3-5-18(14-16)30-13-12-21(27)26-17-10-8-15(9-11-17)19-6-1-2-7-20(19)31(25,28)29/h1-11,14H,12-13H2,(H3,23,24)(H,26,27)(H2,25,28,29)
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n/an/a 6.40n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against coagulation factor X

Bioorg Med Chem Lett 11: 2279-82 (2001)


BindingDB Entry DOI: 10.7270/Q2SQ8ZN4
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113599
PNG
((Z)-3-(3-Carbamimidoyl-phenyl)-4-methoxy-but-2-eno...)
Show SMILES COC\C(=C\C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H24N4O4S/c1-32-15-19(17-5-4-6-18(13-17)24(25)26)14-23(29)28-20-11-9-16(10-12-20)21-7-2-3-8-22(21)33(27,30)31/h2-14H,15H2,1H3,(H3,25,26)(H,28,29)(H2,27,30,31)/b19-14-
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n/an/a 7n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113594
PNG
((E)-3-(3-Carbamimidoyl-phenyl)-pent-2-enoic acid (...)
Show SMILES CC\C(=C\C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H24N4O3S/c1-2-16(18-6-5-7-19(14-18)24(25)26)15-23(29)28-20-12-10-17(11-13-20)21-8-3-4-9-22(21)32(27,30)31/h3-15H,2H2,1H3,(H3,25,26)(H,28,29)(H2,27,30,31)/b16-15-
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n/an/a 7n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113604
PNG
((E)-3-[5-Carbamimidoyl-2-(2-methoxy-ethoxy)-phenyl...)
Show SMILES COCCOc1ccc(cc1\C=C/C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)C(N)=N
Show InChI InChI=1S/C25H26N4O5S/c1-33-14-15-34-22-12-8-19(25(26)27)16-18(22)9-13-24(30)29-20-10-6-17(7-11-20)21-4-2-3-5-23(21)35(28,31)32/h2-13,16H,14-15H2,1H3,(H3,26,27)(H,29,30)(H2,28,31,32)/b13-9-
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n/an/a 9n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50031728
PNG
(CHEMBL3360312)
Show SMILES COc1cncc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(=O)N1 |r|
Show InChI InChI=1S/C19H17FN6O2/c1-9-17-14(26-19(21)23-9)6-13(25-18(17)27)11-4-3-10(20)5-12(11)15-7-22-8-16(24-15)28-2/h3-5,7-8,13H,6H2,1-2H3,(H,25,27)(H2,21,23,26)/t13-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry

J Med Chem 57: 9124-9 (2014)


Article DOI: 10.1021/jm501107q
BindingDB Entry DOI: 10.7270/Q2M90B81
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113607
PNG
((E)-3-(3-Carbamimidoyl-phenyl)-2-fluoro-4-methanes...)
Show SMILES CS(=O)(=O)C\C(=C(/F)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H23FN4O5S2/c1-35(31,32)14-20(16-5-4-6-17(13-16)23(26)27)22(25)24(30)29-18-11-9-15(10-12-18)19-7-2-3-8-21(19)36(28,33)34/h2-13H,14H2,1H3,(H3,26,27)(H,29,30)(H2,28,33,34)/b22-20+
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n/an/a 10n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113618
PNG
((Z)-3-(3-Carbamimidoyl-phenyl)-4,4,4-trifluoro-but...)
Show SMILES NC(=N)c1cccc(c1)C(=C/C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)\C(F)(F)F
Show InChI InChI=1S/C23H19F3N4O3S/c24-23(25,26)19(15-4-3-5-16(12-15)22(27)28)13-21(31)30-17-10-8-14(9-11-17)18-6-1-2-7-20(18)34(29,32)33/h1-13H,(H3,27,28)(H,30,31)(H2,29,32,33)/b19-13+
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n/an/a 10n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50031734
PNG
(CHEMBL3360306)
Show SMILES COc1cccc(n1)-c1cc(C)ccc1[C@H]1Cc2nc(N)nc(C)c2C(=O)N1 |r|
Show InChI InChI=1S/C21H21N5O2/c1-11-7-8-13(14(9-11)15-5-4-6-18(24-15)28-3)16-10-17-19(20(27)25-16)12(2)23-21(22)26-17/h4-9,16H,10H2,1-3H3,(H,25,27)(H2,22,23,26)/t16-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry

J Med Chem 57: 9124-9 (2014)


Article DOI: 10.1021/jm501107q
BindingDB Entry DOI: 10.7270/Q2M90B81
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50103674
PNG
(2-(3-Carbamimidoyl-phenoxy)-N-(3-fluoro-2'-sulfamo...)
Show SMILES NC(=N)c1cccc(OC(C(=O)Nc2ccc(cc2F)-c2ccccc2S(N)(=O)=O)c2ccccc2)c1
Show InChI InChI=1S/C27H23FN4O4S/c28-22-16-18(21-11-4-5-12-24(21)37(31,34)35)13-14-23(22)32-27(33)25(17-7-2-1-3-8-17)36-20-10-6-9-19(15-20)26(29)30/h1-16,25H,(H3,29,30)(H,32,33)(H2,31,34,35)
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n/an/a 13n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against coagulation factor X

Bioorg Med Chem Lett 11: 2279-82 (2001)


BindingDB Entry DOI: 10.7270/Q2SQ8ZN4
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113600
PNG
((E)-3-(3-Carbamimidoyl-phenyl)-4-ethylsulfanyl-2-f...)
Show SMILES CCSC\C(=C(/F)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C25H25FN4O3S2/c1-2-34-15-21(17-6-5-7-18(14-17)24(27)28)23(26)25(31)30-19-12-10-16(11-13-19)20-8-3-4-9-22(20)35(29,32)33/h3-14H,2,15H2,1H3,(H3,27,28)(H,30,31)(H2,29,32,33)/b23-21+
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n/an/a 13n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50031735
PNG
(CHEMBL3360305)
Show SMILES COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(=O)N1 |r|
Show InChI InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)/t15-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry

J Med Chem 57: 9124-9 (2014)


Article DOI: 10.1021/jm501107q
BindingDB Entry DOI: 10.7270/Q2M90B81
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))		BDBM50103664
PNG
(2-(3-Carbamimidoyl-phenoxy)-N-[4-(4,5-dichloro-imi...)
Show SMILES NC(=N)c1cccc(OC(C(=O)Nc2ccc(cc2)-n2cnc(Cl)c2Cl)c2ccccc2)c1
Show InChI InChI=1S/C24H19Cl2N5O2/c25-21-22(26)31(14-29-21)18-11-9-17(10-12-18)30-24(32)20(15-5-2-1-3-6-15)33-19-8-4-7-16(13-19)23(27)28/h1-14,20H,(H3,27,28)(H,30,32)
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n/an/a 14n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against coagulation factor X

Bioorg Med Chem Lett 11: 2279-82 (2001)


BindingDB Entry DOI: 10.7270/Q2SQ8ZN4
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113608
PNG
((Z)-3-(5-Carbamimidoyl-2-nitro-phenyl)-2-fluoro-bu...)
Show SMILES C\C(=C(/F)C(=O)Nc1ccc(cc1F)-c1ccccc1S(N)(=O)=O)c1cc(ccc1[N+]([O-])=O)C(N)=N
Show InChI InChI=1S/C23H19F2N5O5S/c1-12(16-10-14(22(26)27)7-9-19(16)30(32)33)21(25)23(31)29-18-8-6-13(11-17(18)24)15-4-2-3-5-20(15)36(28,34)35/h2-11H,1H3,(H3,26,27)(H,29,31)(H2,28,34,35)/b21-12+
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n/an/a 15n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50031727
PNG
(CHEMBL3360313)
Show SMILES COc1nc(cnc1C)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(=O)N1 |r|
Show InChI InChI=1S/C20H19FN6O2/c1-9-17-15(27-20(22)24-9)7-14(25-18(17)28)12-5-4-11(21)6-13(12)16-8-23-10(2)19(26-16)29-3/h4-6,8,14H,7H2,1-3H3,(H,25,28)(H2,22,24,27)/t14-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry

J Med Chem 57: 9124-9 (2014)


Article DOI: 10.1021/jm501107q
BindingDB Entry DOI: 10.7270/Q2M90B81
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50031733
PNG
(CHEMBL3360307)
Show SMILES COc1ccc([C@H]2Cc3nc(N)nc(C)c3C(=O)N2)c(c1)-c1cccc(OC)n1 |r|
Show InChI InChI=1S/C21H21N5O3/c1-11-19-17(26-21(22)23-11)10-16(25-20(19)27)13-8-7-12(28-2)9-14(13)15-5-4-6-18(24-15)29-3/h4-9,16H,10H2,1-3H3,(H,25,27)(H2,22,23,26)/t16-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry

J Med Chem 57: 9124-9 (2014)


Article DOI: 10.1021/jm501107q
BindingDB Entry DOI: 10.7270/Q2M90B81
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113602
PNG
((E)-3-(3-Carbamimidoyl-phenyl)-N-(2'-sulfamoyl-bip...)
Show SMILES NC(=N)c1cccc(\C=C/C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)c1
Show InChI InChI=1S/C22H20N4O3S/c23-22(24)17-5-3-4-15(14-17)8-13-21(27)26-18-11-9-16(10-12-18)19-6-1-2-7-20(19)30(25,28)29/h1-14H,(H3,23,24)(H,26,27)(H2,25,28,29)/b13-8-
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n/an/a 17n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113596
PNG
((E)-3-(5-Carbamimidoyl-2-fluoro-phenyl)-N-(2'-sulf...)
Show SMILES NC(=N)c1ccc(F)c(\C=C/C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)c1
Show InChI InChI=1S/C22H19FN4O3S/c23-19-11-7-16(22(24)25)13-15(19)8-12-21(28)27-17-9-5-14(6-10-17)18-3-1-2-4-20(18)31(26,29)30/h1-13H,(H3,24,25)(H,27,28)(H2,26,29,30)/b12-8-
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n/an/a 18n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50106056
PNG
((R)-2-(3-Carbamimidoyl-benzoyl)-1,2,3,4-tetrahydro...)
Show SMILES NC(=N)c1cccc(c1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C30H27N5O4S/c31-28(32)21-8-5-9-22(16-21)30(37)35-18-23-7-2-1-6-20(23)17-26(35)29(36)34-24-14-12-19(13-15-24)25-10-3-4-11-27(25)40(33,38)39/h1-16,26H,17-18H2,(H3,31,32)(H,34,36)(H2,33,38,39)/t26-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of human coagulation factor Xa.

Bioorg Med Chem Lett 11: 2947-50 (2001)


BindingDB Entry DOI: 10.7270/Q27H1HW6
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50031736
PNG
(CHEMBL3360304)
Show SMILES COc1cccc(n1)-c1ccccc1[C@H]1Cc2nc(N)nc(C)c2C(=O)N1 |r|
Show InChI InChI=1S/C20H19N5O2/c1-11-18-16(25-20(21)22-11)10-15(24-19(18)26)13-7-4-3-6-12(13)14-8-5-9-17(23-14)27-2/h3-9,15H,10H2,1-2H3,(H,24,26)(H2,21,22,25)/t15-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry

J Med Chem 57: 9124-9 (2014)


Article DOI: 10.1021/jm501107q
BindingDB Entry DOI: 10.7270/Q2M90B81
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50103678
PNG
(2-(3-Carbamimidoyl-phenoxy)-N-(2'-sulfamoyl-biphen...)
Show SMILES NC(=N)c1cccc(OCC(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)c1
Show InChI InChI=1S/C21H20N4O4S/c22-21(23)15-4-3-5-17(12-15)29-13-20(26)25-16-10-8-14(9-11-16)18-6-1-2-7-19(18)30(24,27)28/h1-12H,13H2,(H3,22,23)(H,25,26)(H2,24,27,28)
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n/an/a 21n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against coagulation factor X

Bioorg Med Chem Lett 11: 2279-82 (2001)


BindingDB Entry DOI: 10.7270/Q2SQ8ZN4
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50031726
PNG
(CHEMBL3360314)
Show SMILES COc1nc(cnc1N)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(=O)N1 |r|
Show InChI InChI=1S/C19H18FN7O2/c1-8-15-13(27-19(22)24-8)6-12(25-17(15)28)10-4-3-9(20)5-11(10)14-7-23-16(21)18(26-14)29-2/h3-5,7,12H,6H2,1-2H3,(H2,21,23)(H,25,28)(H2,22,24,27)/t12-/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry

J Med Chem 57: 9124-9 (2014)


Article DOI: 10.1021/jm501107q
BindingDB Entry DOI: 10.7270/Q2M90B81
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50031723
PNG
(CHEMBL3360317)
Show SMILES COc1nc(cs1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(=O)N1 |r|
Show InChI InChI=1S/C18H16FN5O2S/c1-8-15-13(23-17(20)21-8)6-12(22-16(15)25)10-4-3-9(19)5-11(10)14-7-27-18(24-14)26-2/h3-5,7,12H,6H2,1-2H3,(H,22,25)(H2,20,21,23)/t12-/m1/s1
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n/an/a 27n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged HSP90-alpha (unknown origin) after 2 hrs by spectrophotometry

J Med Chem 57: 9124-9 (2014)


Article DOI: 10.1021/jm501107q
BindingDB Entry DOI: 10.7270/Q2M90B81
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50106058
PNG
(3-Carbamimidoyl-N-[(R)-2-phenyl-1-(2'-sulfamoyl-bi...)
Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C29H27N5O4S/c30-27(31)21-9-6-10-22(18-21)28(35)34-25(17-19-7-2-1-3-8-19)29(36)33-23-15-13-20(14-16-23)24-11-4-5-12-26(24)39(32,37)38/h1-16,18,25H,17H2,(H3,30,31)(H,33,36)(H,34,35)(H2,32,37,38)/t25-/m1/s1
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n/an/a 31n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of human coagulation factor Xa.

Bioorg Med Chem Lett 11: 2947-50 (2001)


BindingDB Entry DOI: 10.7270/Q27H1HW6
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50113588
PNG
((E)-3-(3-Carbamimidoyl-phenyl)-4-methyl-pent-2-eno...)
Show SMILES CC(C)C(=C\C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)\c1cccc(c1)C(N)=N
Show InChI InChI=1S/C25H26N4O3S/c1-16(2)22(18-6-5-7-19(14-18)25(26)27)15-24(30)29-20-12-10-17(11-13-20)21-8-3-4-9-23(21)33(28,31)32/h3-16H,1-2H3,(H3,26,27)(H,29,30)(H2,28,31,32)/b22-15-
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n/an/a 35n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa

Bioorg Med Chem Lett 12: 1511-5 (2002)


BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50106059
PNG
(3-Carbamimidoyl-N-[(R)-2-methyl-1-(2'-sulfamoyl-bi...)
Show SMILES CC(C)[C@@H](NC(=O)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C25H27N5O4S/c1-15(2)22(30-24(31)18-7-5-6-17(14-18)23(26)27)25(32)29-19-12-10-16(11-13-19)20-8-3-4-9-21(20)35(28,33)34/h3-15,22H,1-2H3,(H3,26,27)(H,29,32)(H,30,31)(H2,28,33,34)/t22-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of human coagulation factor Xa.

Bioorg Med Chem Lett 11: 2947-50 (2001)


BindingDB Entry DOI: 10.7270/Q27H1HW6
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50106057
PNG
(3-Carbamimidoyl-N-[(R)-phenyl-(2'-sulfamoyl-biphen...)
Show SMILES NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)c1ccccc1
Show InChI InChI=1S/C28H25N5O4S/c29-26(30)20-9-6-10-21(17-20)27(34)33-25(19-7-2-1-3-8-19)28(35)32-22-15-13-18(14-16-22)23-11-4-5-12-24(23)38(31,36)37/h1-17,25H,(H3,29,30)(H,32,35)(H,33,34)(H2,31,36,37)/t25-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of human coagulation factor Xa.

Bioorg Med Chem Lett 11: 2947-50 (2001)


BindingDB Entry DOI: 10.7270/Q27H1HW6
More data for this
Ligand-Target Pair
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