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Compile Data Set for Download or QSAR

Found 343 hits with Last Name = 'kettner' and Initial = 'c'   
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
Prothrombin


(Homo sapiens (Human))		BDBM50456028
PNG
(CHEMBL2028993)
Show SMILES [#6]C([#6])([#6])[#8]-[#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/C24H39BN6O6/c1-24(2,3)37-23(34)29-17(15-16-9-5-4-6-10-16)21(33)31-14-8-11-18(31)20(32)30-19(25(35)36)12-7-13-28-22(26)27/h4-6,9-10,17-19,35-36H,7-8,11-15H2,1-3H3,(H,29,34)(H,30,32)(H4,26,27,28)/t17-,18+,19?/m1/s1
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 0.00400n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition constant for binding with thrombin was determined

J Med Chem 36: 1831-8 (1993)


BindingDB Entry DOI: 10.7270/Q21G0KB8
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12693
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-(2-{[(3R)-3-h...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1)C(F)(F)F |r|
Show InChI InChI=1S/C31H27F3N6O3/c32-31(33,34)28-24-12-14-39(30(42)27(24)40(36-28)21-9-10-26-25(15-21)29(35)37-43-26)20-7-5-18(6-8-20)23-4-2-1-3-19(23)16-38-13-11-22(41)17-38/h1-10,15,22,41H,11-14,16-17H2,(H2,35,37)/t22-/m1/s1
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 0.0300 -59.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50069922
PNG
(Boropeptide analogue | CHEMBL102069)
Show SMILES CC(=O)NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(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?/m0/s1
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 0.0400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the binding affinity against thrombin

Bioorg Med Chem Lett 7: 79-84 (1997)

Checked by Author
Article DOI: 10.1016/S0960-894X(96)00584-7
BindingDB Entry DOI: 10.7270/Q2FN16P1
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12681
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(dimethyl...)
Show SMILES CN(C)Cc1ccccc1-c1ccc(cc1)N1CCc2c(nn(c2C1=O)-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C29H25F3N6O2/c1-36(2)16-18-5-3-4-6-21(18)17-7-9-19(10-8-17)37-14-13-22-25(28(37)39)38(34-26(22)29(30,31)32)20-11-12-24-23(15-20)27(33)35-40-24/h3-12,15H,13-14,16H2,1-2H3,(H2,33,35)
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 0.0400 -58.8n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
Prothrombin


(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)
Prothrombin


(Homo sapiens (Human))		BDBM50288632
PNG
(Boropeptide | CHEMBL607008)
Show SMILES Cl.[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#5](-[#8])-[#8] |r|
Show InChI InChI=1S/C21H33BN6O5.ClH/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);1H/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
Binding affinity to human thrombin.

Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50288632
PNG
(Boropeptide | CHEMBL607008)
Show SMILES Cl.[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#5](-[#8])-[#8] |r|
Show InChI InChI=1S/C21H33BN6O5.ClH/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);1H/t16-,17+,18+;/m1./s1
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 0.0400n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.

Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Prothrombin


(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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 0.0410n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.

Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50451005
PNG
(CHEMBL290376 | DuP-714)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O |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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 0.0410n/an/an/an/an/an/an/an/a



Du Pont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition constant for binding with thrombin was determined

J Med Chem 36: 1831-8 (1993)


BindingDB Entry DOI: 10.7270/Q21G0KB8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serine protease 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
Compound was tested in vitro for inhibition of trypsin

Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Serine protease 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
Serine protease 1


(Homo sapiens (Human))		BDBM50069922
PNG
(Boropeptide analogue | CHEMBL102069)
Show SMILES CC(=O)NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(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?/m0/s1
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 0.0450n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for selectivity against trypsin

Bioorg Med Chem Lett 7: 79-84 (1997)

Checked by Author
Article DOI: 10.1016/S0960-894X(96)00584-7
BindingDB Entry DOI: 10.7270/Q2FN16P1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50069928
PNG
(Boropeptide analogue | CHEMBL102385)
Show SMILES NC(=N)NCCCC(NC(=O)CN(CC1(CC1)c1ccccc1)C(=O)CCc1ccccc1)B(O)O
Show InChI InChI=1S/C26H36BN5O4/c28-25(29)30-17-7-12-22(27(35)36)31-23(33)18-32(24(34)14-13-20-8-3-1-4-9-20)19-26(15-16-26)21-10-5-2-6-11-21/h1-6,8-11,22,35-36H,7,12-19H2,(H,31,33)(H4,28,29,30)
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 0.0600n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.

Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50069926
PNG
(Boropeptide analogue | CHEMBL105137)
Show SMILES CC(C)(CN(CC(=O)NC(CCCNC(N)=N)B(O)O)C(=O)CCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H38BN5O4/c1-26(2,21-12-7-4-8-13-21)19-32(24(34)16-15-20-10-5-3-6-11-20)18-23(33)31-22(27(35)36)14-9-17-30-25(28)29/h3-8,10-13,22,35-36H,9,14-19H2,1-2H3,(H,31,33)(H4,28,29,30)
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 0.0600n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.

Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50288621
PNG
((S)-1-[3-(2-Trifluoromethyl-benzyl)-benzoyl]-pyrro...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2ccccc2C(F)(F)F)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C35H45BF3N3O4.ClH/c1-33(2)25-20-28(33)34(3)29(21-25)45-36(46-34)30(15-6-7-16-40)41-31(43)27-14-9-17-42(27)32(44)24-12-8-10-22(19-24)18-23-11-4-5-13-26(23)35(37,38)39;/h4-5,8,10-13,19,25,27-30H,6-7,9,14-18,20-21,40H2,1-3H3,(H,41,43);1H/t25-,27-,28-,29+,30-,34-;/m0./s1
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 0.0700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.

Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50288628
PNG
((S)-1-(3-Benzo[1,3]dioxol-5-ylmethyl-benzoyl)-pyrr...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2ccc3OCOc3c2)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C35H46BN3O6.ClH/c1-34(2)25-19-29(34)35(3)30(20-25)44-36(45-35)31(11-4-5-14-37)38-32(40)26-10-7-15-39(26)33(41)24-9-6-8-22(17-24)16-23-12-13-27-28(18-23)43-21-42-27;/h6,8-9,12-13,17-18,25-26,29-31H,4-5,7,10-11,14-16,19-21,37H2,1-3H3,(H,38,40);1H/t25-,26-,29-,30+,31-,35-;/m0./s1
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 0.0900n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.

Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50000020
PNG
(CHEMBL2448361)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Sc2ccccc2)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C33H44BN3O4S.ClH/c1-32(2)23-20-27(32)33(3)28(21-23)40-34(41-33)29(16-7-8-17-35)36-30(38)26-15-10-18-37(26)31(39)22-11-9-14-25(19-22)42-24-12-5-4-6-13-24;/h4-6,9,11-14,19,23,26-29H,7-8,10,15-18,20-21,35H2,1-3H3,(H,36,38);1H/t23-,26-,27-,28+,29-,33-;/m0./s1
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<0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.

Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12690
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-(2-{[ethyl(me...)
Show SMILES CCN(C)Cc1ccccc1-c1ccc(cc1)N1CCc2c(nn(c2C1=O)-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C30H27F3N6O2/c1-3-37(2)17-19-6-4-5-7-22(19)18-8-10-20(11-9-18)38-15-14-23-26(29(38)40)39(35-27(23)30(31,32)33)21-12-13-25-24(16-21)28(34)36-41-25/h4-13,16H,3,14-15,17H2,1-2H3,(H2,34,36)
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<0.100<-56.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
Serine protease 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))		BDBM12689
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(diethyla...)
Show SMILES CCN(CC)Cc1ccccc1-c1ccc(cc1)N1CCc2c(nn(c2C1=O)-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C31H29F3N6O2/c1-3-38(4-2)18-20-7-5-6-8-23(20)19-9-11-21(12-10-19)39-16-15-24-27(30(39)41)40(36-28(24)31(32,33)34)22-13-14-26-25(17-22)29(35)37-42-26/h5-14,17H,3-4,15-16,18H2,1-2H3,(H2,35,37)
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 0.110 -56.3n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12694
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-(2-{[(3S)-3-h...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@H](O)C1)C(F)(F)F |r|
Show InChI InChI=1S/C31H27F3N6O3/c32-31(33,34)28-24-12-14-39(30(42)27(24)40(36-28)21-9-10-26-25(15-21)29(35)37-43-26)20-7-5-18(6-8-20)23-4-2-1-3-19(23)16-38-13-11-22(41)17-38/h1-10,15,22,41H,11-14,16-17H2,(H2,35,37)/t22-/m0/s1
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 0.120 -56.1n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12682
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(dimethyl...)
Show SMILES CN(C)Cc1ccccc1-c1ccc(N2CCc3c(nn(c3C2=O)-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C29H24F4N6O2/c1-37(2)15-17-5-3-4-6-19(17)16-7-9-23(22(30)13-16)38-12-11-20-25(28(38)40)39(35-26(20)29(31,32)33)18-8-10-24-21(14-18)27(34)36-41-24/h3-10,13-14H,11-12,15H2,1-2H3,(H2,34,36)
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 0.130 -55.9n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12692
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-{4-[2-(pyrrolidi...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CCCC1)C(F)(F)F
Show InChI InChI=1S/C31H27F3N6O2/c32-31(33,34)28-24-13-16-39(30(41)27(24)40(36-28)22-11-12-26-25(17-22)29(35)37-42-26)21-9-7-19(8-10-21)23-6-2-1-5-20(23)18-38-14-3-4-15-38/h1-2,5-12,17H,3-4,13-16,18H2,(H2,35,37)
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 0.150 -55.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50288631
PNG
((S)-1-[3-(3-Trifluoromethyl-benzyl)-benzoyl]-pyrro...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2cccc(c2)C(F)(F)F)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C35H45BF3N3O4.ClH/c1-33(2)26-20-28(33)34(3)29(21-26)45-36(46-34)30(14-4-5-15-40)41-31(43)27-13-8-16-42(27)32(44)24-11-6-9-22(18-24)17-23-10-7-12-25(19-23)35(37,38)39;/h6-7,9-12,18-19,26-30H,4-5,8,13-17,20-21,40H2,1-3H3,(H,41,43);1H/t26-,27-,28-,29+,30-,34-;/m0./s1
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 0.160n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.

Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50288405
PNG
(CHEMBL95940 | N-[(1-Dihydroxyboranyl-4-guanidino-b...)
Show SMILES CN(CC(=O)N[C@@H](CCCNC(N)=N)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C17H28BN5O4/c1-23(16(25)10-9-13-6-3-2-4-7-13)12-15(24)22-14(18(26)27)8-5-11-21-17(19)20/h2-4,6-7,14,26-27H,5,8-12H2,1H3,(H,22,24)(H4,19,20,21)/t14-/m0/s1
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 0.160n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.

Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12700
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-(2-{...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1F)-c1ccccc1CN1CC[C@@H](O)C1)C(F)(F)F |r|
Show InChI InChI=1S/C31H26F4N6O3/c32-24-13-17(21-4-2-1-3-18(21)15-39-11-9-20(42)16-39)5-7-25(24)40-12-10-22-27(30(40)43)41(37-28(22)31(33,34)35)19-6-8-26-23(14-19)29(36)38-44-26/h1-8,13-14,20,42H,9-12,15-16H2,(H2,36,38)/t20-/m1/s1
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 0.160 -55.3n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12676
PNG
(1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-N-[...)
Show SMILES CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37)
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 0.190 -54.9n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50288623
PNG
((S)-1-[3-(2-Methoxy-phenylsulfanyl)-benzoyl]-pyrro...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Sc2ccccc2OC)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C34H46BN3O5S.ClH/c1-33(2)23-20-28(33)34(3)29(21-23)42-35(43-34)30(16-7-8-17-36)37-31(39)25-13-10-18-38(25)32(40)22-11-9-12-24(19-22)44-27-15-6-5-14-26(27)41-4;/h5-6,9,11-12,14-15,19,23,25,28-30H,7-8,10,13,16-18,20-21,36H2,1-4H3,(H,37,39);1H/t23-,25-,28-,29+,30-,34-;/m0./s1
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 0.190n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.

Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50288634
PNG
((S)-1-(3-Benzyl-benzoyl)-pyrrolidine-2-carboxylic ...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2ccccc2)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C34H46BN3O4.ClH/c1-33(2)26-21-28(33)34(3)29(22-26)41-35(42-34)30(16-7-8-17-36)37-31(39)27-15-10-18-38(27)32(40)25-14-9-13-24(20-25)19-23-11-5-4-6-12-23;/h4-6,9,11-14,20,26-30H,7-8,10,15-19,21-22,36H2,1-3H3,(H,37,39);1H/t26-,27-,28-,29+,30-,34-;/m0./s1
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 0.190n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.

Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Prothrombin


(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
Coagulation factor X


(Homo sapiens (Human))		BDBM12695
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(4-hydrox...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CCC(O)CC1)C(F)(F)F
Show InChI InChI=1S/C32H29F3N6O3/c33-32(34,35)29-25-13-16-40(31(43)28(25)41(37-29)22-9-10-27-26(17-22)30(36)38-44-27)21-7-5-19(6-8-21)24-4-2-1-3-20(24)18-39-14-11-23(42)12-15-39/h1-10,17,23,42H,11-16,18H2,(H2,36,38)
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 0.220 -54.6n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50288627
PNG
((S)-1-[3-(4-Trifluoromethyl-benzyl)-benzoyl]-pyrro...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2ccc(cc2)C(F)(F)F)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C35H45BF3N3O4.ClH/c1-33(2)26-20-28(33)34(3)29(21-26)45-36(46-34)30(11-4-5-16-40)41-31(43)27-10-7-17-42(27)32(44)24-9-6-8-23(19-24)18-22-12-14-25(15-13-22)35(37,38)39;/h6,8-9,12-15,19,26-30H,4-5,7,10-11,16-18,20-21,40H2,1-3H3,(H,41,43);1H/t26-,27-,28-,29+,30-,34-;/m0./s1
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 0.220n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.

Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50288629
PNG
((S)-1-[3-(2-Bromo-benzyl)-benzoyl]-pyrrolidine-2-c...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2ccccc2Br)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C34H45BBrN3O4.ClH/c1-33(2)25-20-28(33)34(3)29(21-25)42-35(43-34)30(15-6-7-16-37)38-31(40)27-14-9-17-39(27)32(41)24-12-8-10-22(19-24)18-23-11-4-5-13-26(23)36;/h4-5,8,10-13,19,25,27-30H,6-7,9,14-18,20-21,37H2,1-3H3,(H,38,40);1H/t25-,27-,28-,29+,30-,34-;/m0./s1
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 0.230n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.

Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50288620
PNG
(Boropeptide | CHEMBL3038261)
Show SMILES Cl.CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)B(O)O
Show InChI InChI=1S/C21H33BN4O5.ClH/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23;/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28);1H/t17-,18+,19+;/m1./s1
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 0.240n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.

Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12699
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-{2-fluoro-4-[2-(...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1F)-c1ccccc1CN1CCCC1)C(F)(F)F
Show InChI InChI=1S/C31H26F4N6O2/c32-24-15-18(21-6-2-1-5-19(21)17-39-12-3-4-13-39)7-9-25(24)40-14-11-22-27(30(40)42)41(37-28(22)31(33,34)35)20-8-10-26-23(16-20)29(36)38-43-26/h1-2,5-10,15-16H,3-4,11-14,17H2,(H2,36,38)
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 0.240 -54.4n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50288414
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](CCCCN)B(O)O
Show InChI InChI=1S/C21H33BN4O5/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19+/m1/s1
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 0.240n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.

Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))		BDBM12687
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(dimethyl...)
Show SMILES CN(C)Cc1ccccc1-c1ccc(cc1)N1CNc2c(nn(c2C1=O)-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C28H24F3N7O2/c1-36(2)14-17-5-3-4-6-20(17)16-7-9-18(10-8-16)37-15-33-23-24(27(37)39)38(34-25(23)28(29,30)31)19-11-12-22-21(13-19)26(32)35-40-22/h3-13,33H,14-15H2,1-2H3,(H2,32,35)
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 0.25 -54.3n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50288637
PNG
((S)-1-[3-(2-Methyl-benzyl)-benzoyl]-pyrrolidine-2-...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2ccccc2C)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C35H48BN3O4.ClH/c1-23-11-5-6-13-25(23)19-24-12-9-14-26(20-24)33(41)39-18-10-15-28(39)32(40)38-31(16-7-8-17-37)36-42-30-22-27-21-29(34(27,2)3)35(30,4)43-36;/h5-6,9,11-14,20,27-31H,7-8,10,15-19,21-22,37H2,1-4H3,(H,38,40);1H/t27-,28-,29-,30+,31-,35-;/m0./s1
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 0.25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.

Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12688
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-N-(4-{2-[(dimethyl...)
Show SMILES CN(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C27H22F4N6O2/c1-36(2)14-16-5-3-4-6-18(16)15-7-9-21(20(28)11-15)33-26(38)22-13-24(27(29,30)31)34-37(22)17-8-10-23-19(12-17)25(32)35-39-23/h3-13H,14H2,1-2H3,(H2,32,35)(H,33,38)
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 0.260 -54.2n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50288630
PNG
((S)-1-(2-Phenoxy-benzoyl)-pyrrolidine-2-carboxylic...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1Oc1ccccc1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C33H44BN3O5.ClH/c1-32(2)22-20-27(32)33(3)28(21-22)41-34(42-33)29(17-9-10-18-35)36-30(38)25-15-11-19-37(25)31(39)24-14-7-8-16-26(24)40-23-12-5-4-6-13-23;/h4-8,12-14,16,22,25,27-29H,9-11,15,17-21,35H2,1-3H3,(H,36,38);1H/t22-,25-,27-,28+,29-,33-;/m0./s1
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 0.270n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.

Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12703
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-(2-{[(3R)-3-h...)
Show SMILES Cc1nn(c2c1CCN(C2=O)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1)-c1ccc2onc(N)c2c1 |r|
Show InChI InChI=1S/C31H30N6O3/c1-19-25-13-15-36(31(39)29(25)37(33-19)23-10-11-28-27(16-23)30(32)34-40-28)22-8-6-20(7-9-22)26-5-3-2-4-21(26)17-35-14-12-24(38)18-35/h2-11,16,24,38H,12-15,17-18H2,1H3,(H2,32,34)/t24-/m1/s1
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 0.270 -54.1n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50069933
PNG
(Boropeptide analogue | CHEMBL102916)
Show SMILES Cc1cc(C)cc(CCN(CC(=O)NC(CCCCN)B(O)O)C(=O)CCc2ccccc2)c1
Show InChI InChI=1S/C26H38BN3O4/c1-20-16-21(2)18-23(17-20)13-15-30(26(32)12-11-22-8-4-3-5-9-22)19-25(31)29-24(27(33)34)10-6-7-14-28/h3-5,8-9,16-18,24,33-34H,6-7,10-15,19,28H2,1-2H3,(H,29,31)
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 0.280n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.

Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50288636
PNG
((S)-1-(2-Benzyl-benzoyl)-pyrrolidine-2-carboxylic ...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1Cc1ccccc1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C34H46BN3O4.ClH/c1-33(2)25-21-28(33)34(3)29(22-25)41-35(42-34)30(17-9-10-18-36)37-31(39)27-16-11-19-38(27)32(40)26-15-8-7-14-24(26)20-23-12-5-4-6-13-23;/h4-8,12-15,25,27-30H,9-11,16-22,36H2,1-3H3,(H,37,39);1H/t25-,27-,28-,29+,30-,34-;/m0./s1
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 0.290n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.

Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair
Prothrombin


(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
Prothrombin


(Homo sapiens (Human))		BDBM50069935
PNG
(Boropeptide analogue | CHEMBL320213)
Show SMILES Cc1cc(C)cc(c1)C(C)(C)CN(CC(=O)NC(CCCNC(N)=N)B(O)O)C(=O)CCc1ccccc1
Show InChI InChI=1S/C28H42BN5O4/c1-20-15-21(2)17-23(16-20)28(3,4)19-34(26(36)13-12-22-9-6-5-7-10-22)18-25(35)33-24(29(37)38)11-8-14-32-27(30)31/h5-7,9-10,15-17,24,37-38H,8,11-14,18-19H2,1-4H3,(H,33,35)(H4,30,31,32)
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 0.300n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.

Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12702
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-{4-[2-(...)
Show SMILES Cc1nn(c2c1CCN(C2=O)c1ccc(cc1)-c1ccccc1CN1CCCC1)-c1ccc2onc(N)c2c1
Show InChI InChI=1S/C31H30N6O2/c1-20-25-14-17-36(31(38)29(25)37(33-20)24-12-13-28-27(18-24)30(32)34-39-28)23-10-8-21(9-11-23)26-7-3-2-6-22(26)19-35-15-4-5-16-35/h2-3,6-13,18H,4-5,14-17,19H2,1H3,(H2,32,34)
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 0.310 -53.7n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50288615
PNG
((3S,4R)-3-{(S)-2-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,9...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CN(C[C@H]1c1cccc(c1)C(F)(F)F)C(=O)OC(C)(C)C |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C37H54BF3N4O6.ClH/c1-34(2,3)49-33(48)44-20-25(22-11-9-12-23(17-22)37(39,40)41)26(21-44)32(47)45-16-10-13-27(45)31(46)43-30(14-7-8-15-42)38-50-29-19-24-18-28(35(24,4)5)36(29,6)51-38;/h9,11-12,17,24-30H,7-8,10,13-16,18-21,42H2,1-6H3,(H,43,46);1H/t24-,25-,26+,27-,28-,29+,30-,36-;/m0./s1
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 0.320n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against thrombin.

Bioorg Med Chem Lett 6: 295-300 (1996)


Article DOI: 10.1016/0960-894X(96)00015-7
BindingDB Entry DOI: 10.7270/Q2DZ089B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12691
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(methylam...)
Show SMILES CNCc1ccccc1-c1ccc(cc1)N1CCc2c(nn(c2C1=O)-c1ccc2onc(N)c2c1)C(F)(F)F
Show InChI InChI=1S/C28H23F3N6O2/c1-33-15-17-4-2-3-5-20(17)16-6-8-18(9-7-16)36-13-12-21-24(27(36)38)37(34-25(21)28(29,30)31)19-10-11-23-22(14-19)26(32)35-39-23/h2-11,14,33H,12-13,15H2,1H3,(H2,32,35)
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 0.340 -53.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12704
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-(2-{...)
Show SMILES Cc1nn(c2c1CCN(C2=O)c1ccc(cc1F)-c1ccccc1CN1CC[C@@H](O)C1)-c1ccc2onc(N)c2c1 |r|
Show InChI InChI=1S/C31H29FN6O3/c1-18-23-11-13-37(31(40)29(23)38(34-18)21-7-9-28-25(15-21)30(33)35-41-28)27-8-6-19(14-26(27)32)24-5-3-2-4-20(24)16-36-12-10-22(39)17-36/h2-9,14-15,22,39H,10-13,16-17H2,1H3,(H2,33,35)/t22-/m1/s1
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PubMed
 0.340 -53.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12696
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-{4-[2-(morpholin...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C31H27F3N6O3/c32-31(33,34)28-24-11-12-39(30(41)27(24)40(36-28)22-9-10-26-25(17-22)29(35)37-43-26)21-7-5-19(6-8-21)23-4-2-1-3-20(23)18-38-13-15-42-16-14-38/h1-10,17H,11-16,18H2,(H2,35,37)
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PubMed
 0.350 -53.4n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...

Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
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