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Compile Data Set for Download or QSAR

Found 666 hits with Last Name = 'liauw' and Initial = 'a'   
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))
BDBM50097626
PNG
(1-(3-Carbamimidoyl-phenyl)-1H-tetrazole-5-carboxyl...)
Show SMILES NC(=N)c1cccc(c1)-n1nnnc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C21H18N8O3S/c22-19(23)14-4-3-5-16(12-14)29-20(26-27-28-29)21(30)25-15-10-8-13(9-11-15)17-6-1-2-7-18(17)33(24,31)32/h1-12H,(H3,22,23)(H,25,30)(H2,24,31,32)
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0.0370n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human purified factor Xa


Bioorg Med Chem Lett 13: 369-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BG2NC3
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50369433
PNG
(CHEMBL1202108)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#5](-[#8])-[#8] |r|
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17-,18?/m1/s1
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0.0400n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity to purified human coagulation factor Xa (FXa)


J Med Chem 42: 2752-9 (1999)


Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin-1


(Homo sapiens (Human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0450n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50369433
PNG
(CHEMBL1202108)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#5](-[#8])-[#8] |r|
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17-,18?/m1/s1
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0.0450n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
The binding affinity towards thrombin obtained from human purified enzymes.


J Med Chem 42: 2752-9 (1999)


Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C
More data for this
Ligand-Target Pair
Coagulation factor X


(Oryctolagus cuniculus)
BDBM50079240
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C24H22N10O4S/c25-22(26)16-5-3-4-15(10-16)19-11-24(38-31-19,13-34-14-29-32-33-34)23(35)30-21-9-8-17(12-28-21)18-6-1-2-7-20(18)39(27,36)37/h1-10,12,14H,11,13H2,(H3,25,26)(H2,27,36,37)(H,28,30,35)
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0.110n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against Rabbit factor Xa was determined


Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50289586
PNG
(3-Methyl-2'-sulfamoyl-biphenyl-4-carboxylic acid [...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1S(N)(=O)=O |TLB:30:28:25:23|
Show InChI InChI=1S/C29H40BN5O5S/c1-17-14-18(21-8-5-6-9-22(21)41(33,37)38)11-12-20(17)26(36)35-25(10-7-13-34-27(31)32)30-39-24-16-19-15-23(28(19,2)3)29(24,4)40-30/h5-6,8-9,11-12,14,19,23-25H,7,10,13,15-16H2,1-4H3,(H,35,36)(H4,31,32,34)(H2,33,37,38)/t19?,23?,24-,25+,29+/m1/s1
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0.110n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079240
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C24H22N10O4S/c25-22(26)16-5-3-4-15(10-16)19-11-24(38-31-19,13-34-14-29-32-33-34)23(35)30-21-9-8-17(12-28-21)18-6-1-2-7-20(18)39(27,36)37/h1-10,12,14H,11,13H2,(H3,25,26)(H2,27,36,37)(H,28,30,35)
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0.110n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human purified Coagulation factor Xa (FXa)


J Med Chem 42: 2760-73 (1999)


Article DOI: 10.1021/jm980406a
BindingDB Entry DOI: 10.7270/Q28W3CHG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079240
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C24H22N10O4S/c25-22(26)16-5-3-4-15(10-16)19-11-24(38-31-19,13-34-14-29-32-33-34)23(35)30-21-9-8-17(12-28-21)18-6-1-2-7-20(18)39(27,36)37/h1-10,12,14H,11,13H2,(H3,25,26)(H2,27,36,37)(H,28,30,35)
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0.110n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.


Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079257
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cc1Cl)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C25H22ClN9O4S/c26-19-11-15(18-6-1-2-7-22(18)40(29,37)38)8-9-20(19)31-24(36)25(13-35-14-30-33-34-35)12-21(32-39-25)16-4-3-5-17(10-16)23(27)28/h1-11,14H,12-13H2,(H3,27,28)(H,31,36)(H2,29,37,38)
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0.150n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human purified Coagulation factor Xa (FXa)


J Med Chem 42: 2760-73 (1999)


Article DOI: 10.1021/jm980406a
BindingDB Entry DOI: 10.7270/Q28W3CHG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079240
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C24H22N10O4S/c25-22(26)16-5-3-4-15(10-16)19-11-24(38-31-19,13-34-14-29-32-33-34)23(35)30-21-9-8-17(12-28-21)18-6-1-2-7-20(18)39(27,36)37/h1-10,12,14H,11,13H2,(H3,25,26)(H2,27,36,37)(H,28,30,35)
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0.170n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human purified Coagulation factor Xa (FXa)


J Med Chem 42: 2760-73 (1999)


Article DOI: 10.1021/jm980406a
BindingDB Entry DOI: 10.7270/Q28W3CHG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079240
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C24H22N10O4S/c25-22(26)16-5-3-4-15(10-16)19-11-24(38-31-19,13-34-14-29-32-33-34)23(35)30-21-9-8-17(12-28-21)18-6-1-2-7-20(18)39(27,36)37/h1-10,12,14H,11,13H2,(H3,25,26)(H2,27,36,37)(H,28,30,35)
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0.170n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin using human purified enzyme


Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50084682
PNG
(1-[3-(4-Carbamimidoyl-phenyl)-2-(2-methyl-1,2,3,4-...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1S(=O)(=O)NC(C)(C)C |TLB:30:28:25:23|
Show InChI InChI=1S/C33H48BN5O5S/c1-20-17-21(24-11-8-9-12-25(24)45(41,42)39-31(2,3)4)14-15-23(20)29(40)38-28(13-10-16-37-30(35)36)34-43-27-19-22-18-26(32(22,5)6)33(27,7)44-34/h8-9,11-12,14-15,17,22,26-28,39H,10,13,16,18-19H2,1-7H3,(H,38,40)(H4,35,36,37)/t22?,26?,27-,28+,33+/m1/s1
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0.210n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069172
PNG
(Boronate Ester analogue | CHEMBL423259)
Show SMILES CN(CC(=O)N[C@@H](CCCSC(N)=N)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C17H27BN4O4S/c1-22(16(24)10-9-13-6-3-2-4-7-13)12-15(23)21-14(18(25)26)8-5-11-27-17(19)20/h2-4,6-7,14,25-26H,5,8-12H2,1H3,(H3,19,20)(H,21,23)/t14-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079253
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ncc(cn1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C23H21N11O4S/c24-20(25)15-5-3-4-14(8-15)18-9-23(38-31-18,12-34-13-29-32-33-34)21(35)30-22-27-10-16(11-28-22)17-6-1-2-7-19(17)39(26,36)37/h1-8,10-11,13H,9,12H2,(H3,24,25)(H2,26,36,37)(H,27,28,30,35)
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0.320n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human purified Coagulation factor Xa (FXa)


J Med Chem 42: 2760-73 (1999)


Article DOI: 10.1021/jm980406a
BindingDB Entry DOI: 10.7270/Q28W3CHG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50123033
PNG
(1-(3-Amino-benzo[d]isoxazol-5-yl)-1H-tetrazole-5-c...)
Show SMILES Nc1noc2ccc(cc12)-n1nnnc1C(=O)Nc1ccc(cc1F)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C21H15FN8O4S/c22-15-9-11(13-3-1-2-4-18(13)35(24,32)33)5-7-16(15)25-21(31)20-26-28-29-30(20)12-6-8-17-14(10-12)19(23)27-34-17/h1-10H,(H2,23,27)(H,25,31)(H2,24,32,33)
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0.350n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human purified factor Xa


Bioorg Med Chem Lett 13: 369-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BG2NC3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289591
PNG
(2'-Diethylsulfamoyl-3-methyl-biphenyl-4-carboxylic...)
Show SMILES CCN(CC)S(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CCCNC(N)=N)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)c(C)c1 |TLB:41:39:36:34|
Show InChI InChI=1S/C33H48BN5O5S/c1-7-39(8-2)45(41,42)26-13-10-9-12-25(26)22-15-16-24(21(3)18-22)30(40)38-29(14-11-17-37-31(35)36)34-43-28-20-23-19-27(32(23,4)5)33(28,6)44-34/h9-10,12-13,15-16,18,23,27-29H,7-8,11,14,17,19-20H2,1-6H3,(H,38,40)(H4,35,36,37)/t23?,27?,28-,29+,33+/m1/s1
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0.360n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50123037
PNG
(1-(3-Amino-benzo[d]isoxazol-5-yl)-1H-tetrazole-5-c...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2ccc3onc(N)c3c2)c(F)c1
Show InChI InChI=1S/C22H16FN7O4S/c1-35(32,33)19-5-3-2-4-14(19)12-6-8-17(16(23)10-12)25-22(31)21-26-28-29-30(21)13-7-9-18-15(11-13)20(24)27-34-18/h2-11H,1H3,(H2,24,27)(H,25,31)
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0.390n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human purified factor Xa


Bioorg Med Chem Lett 13: 369-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BG2NC3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289587
PNG
(3-Methyl-biphenyl-4-carboxylic acid [(R)-4-guanidi...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1 |TLB:30:28:25:23|
Show InChI InChI=1S/C29H39BN4O3/c1-18-15-20(19-9-6-5-7-10-19)12-13-22(18)26(35)34-25(11-8-14-33-27(31)32)30-36-24-17-21-16-23(28(21,2)3)29(24,4)37-30/h5-7,9-10,12-13,15,21,23-25H,8,11,14,16-17H2,1-4H3,(H,34,35)(H4,31,32,33)/t21?,23?,24-,25+,29+/m1/s1
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0.420n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079238
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cc1F)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C25H22FN9O4S/c26-19-11-15(18-6-1-2-7-22(18)40(29,37)38)8-9-20(19)31-24(36)25(13-35-14-30-33-34-35)12-21(32-39-25)16-4-3-5-17(10-16)23(27)28/h1-11,14H,12-13H2,(H3,27,28)(H,31,36)(H2,29,37,38)
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0.440n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human purified Coagulation factor Xa (FXa)


J Med Chem 42: 2760-73 (1999)


Article DOI: 10.1021/jm980406a
BindingDB Entry DOI: 10.7270/Q28W3CHG
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289575
PNG
(3-Methyl-2'-trifluoromethyl-biphenyl-4-carboxylic ...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1C(F)(F)F |TLB:30:28:25:23|
Show InChI InChI=1S/C30H38BF3N4O3/c1-17-14-18(21-8-5-6-9-22(21)30(32,33)34)11-12-20(17)26(39)38-25(10-7-13-37-27(35)36)31-40-24-16-19-15-23(28(19,2)3)29(24,4)41-31/h5-6,8-9,11-12,14,19,23-25H,7,10,13,15-16H2,1-4H3,(H,38,39)(H4,35,36,37)/t19?,23?,24-,25+,29+/m1/s1
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0.460n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079236
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C25H23N9O4S/c26-23(27)18-5-3-4-17(12-18)21-13-25(38-31-21,14-34-15-29-32-33-34)24(35)30-19-10-8-16(9-11-19)20-6-1-2-7-22(20)39(28,36)37/h1-12,15H,13-14H2,(H3,26,27)(H,30,35)(H2,28,36,37)
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0.520n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human purified Coagulation factor Xa (FXa)


J Med Chem 42: 2760-73 (1999)


Article DOI: 10.1021/jm980406a
BindingDB Entry DOI: 10.7270/Q28W3CHG
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50289591
PNG
(2'-Diethylsulfamoyl-3-methyl-biphenyl-4-carboxylic...)
Show SMILES CCN(CC)S(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CCCNC(N)=N)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)c(C)c1 |TLB:41:39:36:34|
Show InChI InChI=1S/C33H48BN5O5S/c1-7-39(8-2)45(41,42)26-13-10-9-12-25(26)22-15-16-24(21(3)18-22)30(40)38-29(14-11-17-37-31(35)36)34-43-28-20-23-19-27(32(23,4)5)33(28,6)44-34/h9-10,12-13,15-16,18,23,27-29H,7-8,11,14,17,19-20H2,1-6H3,(H,38,40)(H4,35,36,37)/t23?,27?,28-,29+,33+/m1/s1
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0.620n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50289582
PNG
(3-Methyl-2'-methylsulfonylcarbamate-biphenyl-4-car...)
Show SMILES COC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CCCNC(N)=N)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)c(C)c1 |TLB:41:39:36:34|
Show InChI InChI=1S/C31H42BN5O7S/c1-18-15-19(22-9-6-7-10-23(22)45(40,41)37-29(39)42-5)12-13-21(18)27(38)36-26(11-8-14-35-28(33)34)32-43-25-17-20-16-24(30(20,2)3)31(25,4)44-32/h6-7,9-10,12-13,15,20,24-26H,8,11,14,16-17H2,1-5H3,(H,36,38)(H,37,39)(H4,33,34,35)/t20?,24?,25-,26+,31+/m1/s1
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0.640n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50084682
PNG
(1-[3-(4-Carbamimidoyl-phenyl)-2-(2-methyl-1,2,3,4-...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1S(=O)(=O)NC(C)(C)C |TLB:30:28:25:23|
Show InChI InChI=1S/C33H48BN5O5S/c1-20-17-21(24-11-8-9-12-25(24)45(41,42)39-31(2,3)4)14-15-23(20)29(40)38-28(13-10-16-37-30(35)36)34-43-27-19-22-18-26(32(22,5)6)33(27,7)44-34/h8-9,11-12,14-15,17,22,26-28,39H,10,13,16,18-19H2,1-7H3,(H,38,40)(H4,35,36,37)/t22?,26?,27-,28+,33+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069146
PNG
(CHEMBL2373405 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CC#N)nc1Cc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C28H38BN7O5/c1-27(2)19-15-21(27)28(3)22(16-19)40-29(41-28)23(10-6-7-12-30)32-26(37)17-35-25(33-24(34-35)11-13-31)14-18-8-4-5-9-20(18)36(38)39/h4-5,8-9,19,21-23H,6-7,10-12,14-17,30H2,1-3H3,(H,32,37)/t19-,21-,22+,23-,28-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079230
PNG
(3-(3-Carbamimidoyl-phenyl)-5-ethoxymethyl-4,5-dihy...)
Show SMILES CCOCC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:6|
Show InChI InChI=1S/C25H26N6O5S/c1-2-35-15-25(13-20(31-36-25)16-6-5-7-17(12-16)23(26)27)24(32)30-22-11-10-18(14-29-22)19-8-3-4-9-21(19)37(28,33)34/h3-12,14H,2,13,15H2,1H3,(H3,26,27)(H2,28,33,34)(H,29,30,32)
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0.800n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human purified Coagulation factor Xa (FXa)


J Med Chem 42: 2760-73 (1999)


Article DOI: 10.1021/jm980406a
BindingDB Entry DOI: 10.7270/Q28W3CHG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079211
PNG
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)
Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33)
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0.830n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity to purified human coagulation factor Xa (FXa)


J Med Chem 42: 2752-9 (1999)


Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079251
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES CNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)C2(Cn3cnnn3)CC(=NO2)c2cccc(c2)C(N)=N)cc1 |c:28|
Show InChI InChI=1S/C26H25N9O4S/c1-29-40(37,38)23-8-3-2-7-21(23)17-9-11-20(12-10-17)31-25(36)26(15-35-16-30-33-34-35)14-22(32-39-26)18-5-4-6-19(13-18)24(27)28/h2-13,16,29H,14-15H2,1H3,(H3,27,28)(H,31,36)
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0.920n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human purified Coagulation factor Xa (FXa)


J Med Chem 42: 2760-73 (1999)


Article DOI: 10.1021/jm980406a
BindingDB Entry DOI: 10.7270/Q28W3CHG
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289586
PNG
(3-Methyl-2'-sulfamoyl-biphenyl-4-carboxylic acid [...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1S(N)(=O)=O |TLB:30:28:25:23|
Show InChI InChI=1S/C29H40BN5O5S/c1-17-14-18(21-8-5-6-9-22(21)41(33,37)38)11-12-20(17)26(36)35-25(10-7-13-34-27(31)32)30-39-24-16-19-15-23(28(19,2)3)29(24,4)40-30/h5-6,8-9,11-12,14,19,23-25H,7,10,13,15-16H2,1-4H3,(H,35,36)(H4,31,32,34)(H2,33,37,38)/t19?,23?,24-,25+,29+/m1/s1
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0.920n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289576
PNG
(Biphenyl-4-carboxylic acid [(R)-4-guanidino-1-((2S...)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCNC(N)=N)NC(=O)c1ccc(cc1)-c1ccccc1 |THB:8:6:1:4|
Show InChI InChI=1S/C28H37BN4O3/c1-27(2)21-16-22(27)28(3)23(17-21)35-29(36-28)24(10-7-15-32-26(30)31)33-25(34)20-13-11-19(12-14-20)18-8-5-4-6-9-18/h4-6,8-9,11-14,21-24H,7,10,15-17H2,1-3H3,(H,33,34)(H4,30,31,32)/t21?,22?,23-,24+,28+/m1/s1
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0.940n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079211
PNG
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)
Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33)
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0.960n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity to purified human coagulation factor Xa (FXa)


J Med Chem 42: 2752-9 (1999)


Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079211
PNG
(CHEMBL327404 | {3-(3-Carbamimidoyl-phenyl)-5-[5-(2...)
Show SMILES COC(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:7|
Show InChI InChI=1S/C25H24N6O6S/c1-36-22(32)13-25(12-19(31-37-25)15-5-4-6-16(11-15)23(26)27)24(33)30-21-10-9-17(14-29-21)18-7-2-3-8-20(18)38(28,34)35/h2-11,14H,12-13H2,1H3,(H3,26,27)(H2,28,34,35)(H,29,30,33)
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0.960n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity to purified human coagulation factor Xa (FXa)


J Med Chem 42: 2752-9 (1999)


Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50123038
PNG
(1-(3-Amino-benzo[d]isoxazol-5-yl)-1H-tetrazole-5-c...)
Show SMILES Nc1noc2ccc(cc12)-n1nnnc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C21H16N8O4S/c22-19-16-11-14(9-10-17(16)33-26-19)29-20(25-27-28-29)21(30)24-13-7-5-12(6-8-13)15-3-1-2-4-18(15)34(23,31)32/h1-11H,(H2,22,26)(H,24,30)(H2,23,31,32)
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0.980n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human purified factor Xa


Bioorg Med Chem Lett 13: 369-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BG2NC3
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079250
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES Cc1cc(ccc1NC(=O)C1(Cn2cnnn2)CC(=NO1)c1cccc(c1)C(N)=N)-c1ccccc1S(N)(=O)=O |c:20|
Show InChI InChI=1S/C26H25N9O4S/c1-16-11-17(20-7-2-3-8-23(20)40(29,37)38)9-10-21(16)31-25(36)26(14-35-15-30-33-34-35)13-22(32-39-26)18-5-4-6-19(12-18)24(27)28/h2-12,15H,13-14H2,1H3,(H3,27,28)(H,31,36)(H2,29,37,38)
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1n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human purified Coagulation factor Xa (FXa)


J Med Chem 42: 2760-73 (1999)


Article DOI: 10.1021/jm980406a
BindingDB Entry DOI: 10.7270/Q28W3CHG
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289582
PNG
(3-Methyl-2'-methylsulfonylcarbamate-biphenyl-4-car...)
Show SMILES COC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CCCNC(N)=N)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)c(C)c1 |TLB:41:39:36:34|
Show InChI InChI=1S/C31H42BN5O7S/c1-18-15-19(22-9-6-7-10-23(22)45(40,41)37-29(39)42-5)12-13-21(18)27(38)36-26(11-8-14-35-28(33)34)32-43-25-17-20-16-24(30(20,2)3)31(25,4)44-32/h6-7,9-10,12-13,15,20,24-26H,8,11,14,16-17H2,1-5H3,(H,36,38)(H,37,39)(H4,33,34,35)/t20?,24?,25-,26+,31+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289598
PNG
(3-Fluoro-biphenyl-4-carboxylic acid [(R)-4-guanidi...)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCNC(N)=N)NC(=O)c1ccc(cc1F)-c1ccccc1 |THB:8:6:1:4|
Show InChI InChI=1S/C28H36BFN4O3/c1-27(2)19-15-22(27)28(3)23(16-19)36-29(37-28)24(10-7-13-33-26(31)32)34-25(35)20-12-11-18(14-21(20)30)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,19,22-24H,7,10,13,15-16H2,1-3H3,(H,34,35)(H4,31,32,33)/t19?,22?,23-,24+,28+/m1/s1
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1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50125240
PNG
(3-(3-Amino-4-chloro-phenyl)-5-[(thiophene-3-sulfon...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)c2ccsc2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C26H23ClN6O6S3/c27-20-7-5-16(11-21(20)28)22-12-26(39-33-22,15-31-42(37,38)18-9-10-40-14-18)25(34)32-24-8-6-17(13-30-24)19-3-1-2-4-23(19)41(29,35)36/h1-11,13-14,31H,12,15,28H2,(H2,29,35,36)(H,30,32,34)
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1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.


Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50123035
PNG
(1-(3-Amino-4-chloro-phenyl)-1H-tetrazole-5-carboxy...)
Show SMILES Nc1cc(ccc1Cl)-n1nnnc1C(=O)Nc1ccc(cc1F)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C20H15ClFN7O3S/c21-14-7-6-12(10-16(14)23)29-19(26-27-28-29)20(30)25-17-8-5-11(9-15(17)22)13-3-1-2-4-18(13)33(24,31)32/h1-10H,23H2,(H,25,30)(H2,24,31,32)
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1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human purified factor Xa


Bioorg Med Chem Lett 13: 369-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BG2NC3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289588
PNG
(3-Amino-biphenyl-4-carboxylic acid [(R)-4-guanidin...)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCNC(N)=N)NC(=O)c1ccc(cc1N)-c1ccccc1 |THB:8:6:1:4|
Show InChI InChI=1S/C28H38BN5O3/c1-27(2)19-15-22(27)28(3)23(16-19)36-29(37-28)24(10-7-13-33-26(31)32)34-25(35)20-12-11-18(14-21(20)30)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,19,22-24H,7,10,13,15-16,30H2,1-3H3,(H,34,35)(H4,31,32,33)/t19?,22?,23-,24+,28+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079253
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ncc(cn1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C23H21N11O4S/c24-20(25)15-5-3-4-14(8-15)18-9-23(38-31-18,12-34-13-29-32-33-34)21(35)30-22-27-10-16(11-28-22)17-6-1-2-7-19(17)39(26,36)37/h1-8,10-11,13H,9,12H2,(H3,24,25)(H2,26,36,37)(H,27,28,30,35)
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1.30n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human purified Coagulation factor Xa (FXa)


J Med Chem 42: 2760-73 (1999)


Article DOI: 10.1021/jm980406a
BindingDB Entry DOI: 10.7270/Q28W3CHG
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069154
PNG
(3-(1-{[(R)-5-Amino-1-((1S,2S,6R,8S)-2,9,9-trimethy...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CCC(=O)OC(C)(C)C)nc1Cc1ccccc1
Show InChI InChI=1S/C33H50BN5O5/c1-31(2,3)42-30(41)16-15-27-37-28(18-22-12-8-7-9-13-22)39(38-27)21-29(40)36-26(14-10-11-17-35)34-43-25-20-23-19-24(32(23,4)5)33(25,6)44-34/h7-9,12-13,23-26H,10-11,14-21,35H2,1-6H3,(H,36,40)/t23-,24-,25+,26-,33-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50125242
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(methanesulfonylamin...)
Show SMILES CS(=O)(=O)NCC1(CC(=NO1)c1ccc(Cl)c(N)c1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:8|
Show InChI InChI=1S/C23H23ClN6O6S2/c1-37(32,33)28-13-23(11-19(30-36-23)14-6-8-17(24)18(25)10-14)22(31)29-21-9-7-15(12-27-21)16-4-2-3-5-20(16)38(26,34)35/h2-10,12,28H,11,13,25H2,1H3,(H2,26,34,35)(H,27,29,31)
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1.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin using human purified enzyme


Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079235
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-2-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2ncnn2)(C1)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C25H23N9O4S/c26-23(27)18-5-3-4-17(12-18)21-13-25(38-32-21,14-34-30-15-29-33-34)24(35)31-19-10-8-16(9-11-19)20-6-1-2-7-22(20)39(28,36)37/h1-12,15H,13-14H2,(H3,26,27)(H,31,35)(H2,28,36,37)
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1.60n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human purified Coagulation factor Xa (FXa)


J Med Chem 42: 2760-73 (1999)


Article DOI: 10.1021/jm980406a
BindingDB Entry DOI: 10.7270/Q28W3CHG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079236
PNG
(3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cnnn2)(C1)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C25H23N9O4S/c26-23(27)18-5-3-4-17(12-18)21-13-25(38-31-21,14-34-15-29-32-33-34)24(35)30-19-10-8-16(9-11-19)20-6-1-2-7-22(20)39(28,36)37/h1-12,15H,13-14H2,(H3,26,27)(H,30,35)(H2,28,36,37)
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1.60n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human purified Coagulation factor Xa (FXa)


J Med Chem 42: 2760-73 (1999)


Article DOI: 10.1021/jm980406a
BindingDB Entry DOI: 10.7270/Q28W3CHG
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289596
PNG
(CHEMBL264370 | N-[(1S)-4-{[(Z)-amino(imino)methyl]...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)B(O)O
Show InChI InChI=1S/C18H23BN4O3/c20-18(21)22-12-4-7-16(19(25)26)23-17(24)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-3,5-6,8-11,16,25-26H,4,7,12H2,(H,23,24)(H4,20,21,22)/t16-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50125245
PNG
(3-(3-Amino-4-chloro-phenyl)-5-(benzenesulfonylamin...)
Show SMILES Nc1cc(ccc1Cl)C1=NOC(CNS(=O)(=O)c2ccccc2)(C1)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |t:9|
Show InChI InChI=1S/C28H25ClN6O6S2/c29-22-12-10-18(14-23(22)30)24-15-28(41-35-24,17-33-43(39,40)20-6-2-1-3-7-20)27(36)34-26-13-11-19(16-32-26)21-8-4-5-9-25(21)42(31,37)38/h1-14,16,33H,15,17,30H2,(H2,31,37,38)(H,32,34,36)
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1.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against factor Xa using human purified enzyme.


Bioorg Med Chem Lett 13: 1023-8 (2003)


BindingDB Entry DOI: 10.7270/Q21R6PWQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079232
PNG
(3-(3-Carbamimidoyl-phenyl)-5-ethanesulfonylmethyl-...)
Show SMILES CCS(=O)(=O)CC1(CC(=NO1)c1cccc(c1)C(N)=N)C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O |c:8|
Show InChI InChI=1S/C25H26N6O6S2/c1-2-38(33,34)15-25(13-20(31-37-25)16-6-5-7-17(12-16)23(26)27)24(32)30-22-11-10-18(14-29-22)19-8-3-4-9-21(19)39(28,35)36/h3-12,14H,2,13,15H2,1H3,(H3,26,27)(H2,28,35,36)(H,29,30,32)
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1.70n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human purified Coagulation factor Xa (FXa)


J Med Chem 42: 2760-73 (1999)


Article DOI: 10.1021/jm980406a
BindingDB Entry DOI: 10.7270/Q28W3CHG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50079246
PNG
(3-(3-Carbamimidoyl-phenyl)-5-[1,2,4]triazol-1-ylme...)
Show SMILES NC(=N)c1cccc(c1)C1=NOC(Cn2cncn2)(C1)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O |t:10|
Show InChI InChI=1S/C26H24N8O4S/c27-24(28)19-5-3-4-18(12-19)22-13-26(38-33-22,14-34-16-30-15-31-34)25(35)32-20-10-8-17(9-11-20)21-6-1-2-7-23(21)39(29,36)37/h1-12,15-16H,13-14H2,(H3,27,28)(H,32,35)(H2,29,36,37)
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1.70n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human purified Coagulation factor Xa (FXa)


J Med Chem 42: 2760-73 (1999)


Article DOI: 10.1021/jm980406a
BindingDB Entry DOI: 10.7270/Q28W3CHG
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069174
PNG
(Boronate Ester analogue | CHEMBL317682 | N-[(5-Ami...)
Show SMILES CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C17H28BN3O4/c1-21(17(23)11-10-14-7-3-2-4-8-14)13-16(22)20-15(18(24)25)9-5-6-12-19/h2-4,7-8,15,24-25H,5-6,9-13,19H2,1H3,(H,20,22)/t15-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
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