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Compile Data Set for Download or QSAR

Found 376 hits with Last Name = 'houghton' and Initial = 'gc'   
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))
BDBM12776
PNG
(2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenyl-N-[4-(2...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(cc3)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C30H27N5O3S/c31-29(32)21-12-15-27-24(17-21)26(18-34-27)25(16-19-6-2-1-3-7-19)30(36)35-22-13-10-20(11-14-22)23-8-4-5-9-28(23)39(33,37)38/h1-15,17-18,25,34H,16H2,(H3,31,32)(H,35,36)(H2,33,37,38)
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0.630 -52.0n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12778
PNG
((2R)-N-[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl...)
Show SMILES NC(=N)c1ccc2[nH]cc([C@@H](Cc3ccccc3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1 |r|
Show InChI InChI=1S/C31H25FN6O/c32-25-16-21(38-18-36-28-8-4-5-9-29(28)38)11-13-27(25)37-31(39)23(14-19-6-2-1-3-7-19)24-17-35-26-12-10-20(30(33)34)15-22(24)26/h1-13,15-18,23,35H,14H2,(H3,33,34)(H,37,39)/t23-/m1/s1
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1.30 -50.2n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12786
PNG
(3-(2-{[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3cccc(c3)C(O)=O)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C32H25FN6O3/c33-25-15-21(39-17-37-28-6-1-2-7-29(28)39)9-11-27(25)38-31(40)23(13-18-4-3-5-20(12-18)32(41)42)24-16-36-26-10-8-19(30(34)35)14-22(24)26/h1-12,14-17,23,36H,13H2,(H3,34,35)(H,38,40)(H,41,42)
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1.80 -49.4n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12781
PNG
(5-amidinoindole 15 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES CC(C)(C(=O)Nc1ccc(cc1)-n1cnc2ccccc12)c1c[nH]c2ccc(cc12)C(N)=N
Show InChI InChI=1S/C26H24N6O/c1-26(2,20-14-29-21-12-7-16(24(27)28)13-19(20)21)25(33)31-17-8-10-18(11-9-17)32-15-30-22-5-3-4-6-23(22)32/h3-15,29H,1-2H3,(H3,27,28)(H,31,33)
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2.20 -48.9n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12777
PNG
(5-amidinoindole 13a | N-[4-(1H-1,3-benzodiazol-1-y...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C31H25FN6O/c32-25-16-21(38-18-36-28-8-4-5-9-29(28)38)11-13-27(25)37-31(39)23(14-19-6-2-1-3-7-19)24-17-35-26-12-10-20(30(33)34)15-22(24)26/h1-13,15-18,23,35H,14H2,(H3,33,34)(H,37,39)
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2.5 -48.6n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12782
PNG
(5-amidinoindole 16 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES CCC(C(=O)Nc1ccc(cc1)-n1cnc2ccccc12)c1c[nH]c2ccc(cc12)C(N)=N
Show InChI InChI=1S/C26H24N6O/c1-2-19(21-14-29-22-12-7-16(25(27)28)13-20(21)22)26(33)31-17-8-10-18(11-9-17)32-15-30-23-5-3-4-6-24(23)32/h3-15,19,29H,2H2,1H3,(H3,27,28)(H,31,33)
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2.80 -48.3n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12780
PNG
(5-amidinoindole 14 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES CC(C(=O)Nc1ccc(cc1)-n1cnc2ccccc12)c1c[nH]c2ccc(cc12)C(N)=N
Show InChI InChI=1S/C25H22N6O/c1-15(20-13-28-21-11-6-16(24(26)27)12-19(20)21)25(32)30-17-7-9-18(10-8-17)31-14-29-22-4-2-3-5-23(22)31/h2-15,28H,1H3,(H3,26,27)(H,30,32)
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3 -48.2n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12775
PNG
(2-(5-carbamimidoyl-1H-indol-3-yl)-N-[4-(2-sulfamoy...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C23H21N5O3S/c24-23(25)15-7-10-20-19(11-15)16(13-27-20)12-22(29)28-17-8-5-14(6-9-17)18-3-1-2-4-21(18)32(26,30)31/h1-11,13,27H,12H2,(H3,24,25)(H,28,29)(H2,26,30,31)
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3.20 -48.0n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12787
PNG
(3-(4-aminophenyl)-N-[4-(1H-1,3-benzodiazol-1-yl)ph...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccc(N)cc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C31H27N7O/c32-21-8-5-19(6-9-21)15-25(26-17-35-27-14-7-20(30(33)34)16-24(26)27)31(39)37-22-10-12-23(13-11-22)38-18-36-28-3-1-2-4-29(28)38/h1-14,16-18,25,35H,15,32H2,(H3,33,34)(H,37,39)
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4 -47.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12791
PNG
(6-amidinoindole 25 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES NC(=N)c1ccc2ccn(C(Cc3ccccc3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C31H25FN6O/c32-24-18-23(38-19-35-26-8-4-5-9-27(26)38)12-13-25(24)36-31(39)29(16-20-6-2-1-3-7-20)37-15-14-21-10-11-22(30(33)34)17-28(21)37/h1-15,17-19,29H,16H2,(H3,33,34)(H,36,39)
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5.60 -46.6n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12784
PNG
(5-amidinoindole 18 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(CCc3ccccc3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C32H27FN6O/c33-26-17-22(39-19-37-29-8-4-5-9-30(29)39)12-15-28(26)38-32(40)23(13-10-20-6-2-1-3-7-20)25-18-36-27-14-11-21(31(34)35)16-24(25)27/h1-9,11-12,14-19,23,36H,10,13H2,(H3,34,35)(H,38,40)
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6.10 -46.4n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12788
PNG
(5-amidinoindole 22 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3cccnc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C30H25N7O/c31-29(32)20-7-12-26-23(15-20)25(17-34-26)24(14-19-4-3-13-33-16-19)30(38)36-21-8-10-22(11-9-21)37-18-35-27-5-1-2-6-28(27)37/h1-13,15-18,24,34H,14H2,(H3,31,32)(H,36,38)
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7 -46.1n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12783
PNG
(5-amidinoindole 17 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(CC3CC3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C28H26N6O/c29-27(30)18-7-12-24-21(14-18)23(15-31-24)22(13-17-5-6-17)28(35)33-19-8-10-20(11-9-19)34-16-32-25-3-1-2-4-26(25)34/h1-4,7-12,14-17,22,31H,5-6,13H2,(H3,29,30)(H,33,35)
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14 -44.4n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12789
PNG
(5-amidinoindole 23 | N-[4-(2-{[4-(1H-1,3-benzodiaz...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccc(NC(=O)c4ccccc4)cc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C38H31N7O2/c39-36(40)26-12-19-33-30(21-26)32(22-41-33)31(20-24-10-13-27(14-11-24)43-37(46)25-6-2-1-3-7-25)38(47)44-28-15-17-29(18-16-28)45-23-42-34-8-4-5-9-35(34)45/h1-19,21-23,31,41H,20H2,(H3,39,40)(H,43,46)(H,44,47)
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18 -43.8n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12790
PNG
(3-(4-benzenesulfonamidophenyl)-N-[4-(1H-1,3-benzod...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C37H31N7O3S/c38-36(39)25-12-19-33-30(21-25)32(22-40-33)31(20-24-10-13-27(14-11-24)43-48(46,47)29-6-2-1-3-7-29)37(45)42-26-15-17-28(18-16-26)44-23-41-34-8-4-5-9-35(34)44/h1-19,21-23,31,40,43H,20H2,(H3,38,39)(H,42,45)
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19 -43.6n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12778
PNG
((2R)-N-[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl...)
Show SMILES NC(=N)c1ccc2[nH]cc([C@@H](Cc3ccccc3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1 |r|
Show InChI InChI=1S/C31H25FN6O/c32-25-16-21(38-18-36-28-8-4-5-9-29(28)38)11-13-27(25)37-31(39)23(14-19-6-2-1-3-7-19)24-17-35-26-12-10-20(30(33)34)15-22(24)26/h1-13,15-18,23,35H,14H2,(H3,33,34)(H,37,39)/t23-/m1/s1
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19n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12779
PNG
((2S)-N-[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl...)
Show SMILES NC(=N)c1ccc2[nH]cc([C@H](Cc3ccccc3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1 |r|
Show InChI InChI=1S/C31H25FN6O/c32-25-16-21(38-18-36-28-8-4-5-9-29(28)38)11-13-27(25)37-31(39)23(14-19-6-2-1-3-7-19)24-17-35-26-12-10-20(30(33)34)15-22(24)26/h1-13,15-18,23,35H,14H2,(H3,33,34)(H,37,39)/t23-/m0/s1
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26 -42.9n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12785
PNG
(5-amidinoindole 19 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccc4ccccc4c3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C35H27FN6O/c36-29-18-25(42-20-40-32-7-3-4-8-33(32)42)12-14-31(29)41-35(43)27(16-21-9-10-22-5-1-2-6-23(22)15-21)28-19-39-30-13-11-24(34(37)38)17-26(28)30/h1-15,17-20,27,39H,16H2,(H3,37,38)(H,41,43)
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28 -42.7n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12794
PNG
(5-amidinoindole 28 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(CC(=O)Nc3ccc(cc3)-n3cnc4ccccc34)Cc3ccccc3)c2c1
Show InChI InChI=1S/C32H28N6O/c33-32(34)22-10-15-28-26(17-22)27(19-35-28)23(16-21-6-2-1-3-7-21)18-31(39)37-24-11-13-25(14-12-24)38-20-36-29-8-4-5-9-30(29)38/h1-15,17,19-20,23,35H,16,18H2,(H3,33,34)(H,37,39)
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36 -42.1n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12793
PNG
(5-amidinoindole 27 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(Cc3ccccc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C32H28N6O/c33-31(34)22-10-15-28-27(18-22)24(19-35-28)17-23(16-21-6-2-1-3-7-21)32(39)37-25-11-13-26(14-12-25)38-20-36-29-8-4-5-9-30(29)38/h1-15,18-20,23,35H,16-17H2,(H3,33,34)(H,37,39)
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45 -41.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12786
PNG
(3-(2-{[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3cccc(c3)C(O)=O)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C32H25FN6O3/c33-25-15-21(39-17-37-28-6-1-2-7-29(28)39)9-11-27(25)38-31(40)23(13-18-4-3-5-20(12-18)32(41)42)24-16-36-26-10-8-19(30(34)35)14-22(24)26/h1-12,14-17,23,36H,13H2,(H3,34,35)(H,38,40)(H,41,42)
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59n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12777
PNG
(5-amidinoindole 13a | N-[4-(1H-1,3-benzodiazol-1-y...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C31H25FN6O/c32-25-16-21(38-18-36-28-8-4-5-9-29(28)38)11-13-27(25)37-31(39)23(14-19-6-2-1-3-7-19)24-17-35-26-12-10-20(30(33)34)15-22(24)26/h1-13,15-18,23,35H,14H2,(H3,33,34)(H,37,39)
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63n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12795
PNG
(5-amidinoindole 29 | N-{[4-(1H-1,3-benzodiazol-1-y...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)NCc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C32H28N6O/c33-31(34)23-12-15-28-25(17-23)27(19-35-28)26(16-21-6-2-1-3-7-21)32(39)36-18-22-10-13-24(14-11-22)38-20-37-29-8-4-5-9-30(29)38/h1-15,17,19-20,26,35H,16,18H2,(H3,33,34)(H,36,39)
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72 -40.4n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12787
PNG
(3-(4-aminophenyl)-N-[4-(1H-1,3-benzodiazol-1-yl)ph...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccc(N)cc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C31H27N7O/c32-21-8-5-19(6-9-21)15-25(26-17-35-27-14-7-20(30(33)34)16-24(26)27)31(39)37-22-10-12-23(13-11-22)38-18-36-28-3-1-2-4-29(28)38/h1-14,16-18,25,35H,15,32H2,(H3,33,34)(H,37,39)
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75n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12798
PNG
(2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenyl-N-[4-(4...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(cc3)-n3cnc(c3)-c3ccccc3)c2c1
Show InChI InChI=1S/C33H28N6O/c34-32(35)24-11-16-30-27(18-24)29(19-36-30)28(17-22-7-3-1-4-8-22)33(40)38-25-12-14-26(15-13-25)39-20-31(37-21-39)23-9-5-2-6-10-23/h1-16,18-21,28,36H,17H2,(H3,34,35)(H,38,40)
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79 -40.1n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12785
PNG
(5-amidinoindole 19 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccc4ccccc4c3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C35H27FN6O/c36-29-18-25(42-20-40-32-7-3-4-8-33(32)42)12-14-31(29)41-35(43)27(16-21-9-10-22-5-1-2-6-23(22)15-21)28-19-39-30-13-11-24(34(37)38)17-26(28)30/h1-15,17-20,27,39H,16H2,(H3,37,38)(H,41,43)
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98n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12793
PNG
(5-amidinoindole 27 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(Cc3ccccc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C32H28N6O/c33-31(34)22-10-15-28-27(18-22)24(19-35-28)17-23(16-21-6-2-1-3-7-21)32(39)37-25-11-13-26(14-12-25)38-20-36-29-8-4-5-9-30(29)38/h1-15,18-20,23,35H,16-17H2,(H3,33,34)(H,37,39)
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130n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12790
PNG
(3-(4-benzenesulfonamidophenyl)-N-[4-(1H-1,3-benzod...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C37H31N7O3S/c38-36(39)25-12-19-33-30(21-25)32(22-40-33)31(20-24-10-13-27(14-11-24)43-48(46,47)29-6-2-1-3-7-29)37(45)42-26-15-17-28(18-16-26)44-23-41-34-8-4-5-9-35(34)44/h1-19,21-23,31,40,43H,20H2,(H3,38,39)(H,42,45)
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130n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12792
PNG
(5-amidinoindole 26 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES Cn1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2F)-n2cnc3ccccc23)c2cc(ccc12)C(N)=N
Show InChI InChI=1S/C32H27FN6O/c1-38-18-25(23-16-21(31(34)35)11-14-29(23)38)24(15-20-7-3-2-4-8-20)32(40)37-27-13-12-22(17-26(27)33)39-19-36-28-9-5-6-10-30(28)39/h2-14,16-19,24H,15H2,1H3,(H3,34,35)(H,37,40)
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160 -38.4n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12782
PNG
(5-amidinoindole 16 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES CCC(C(=O)Nc1ccc(cc1)-n1cnc2ccccc12)c1c[nH]c2ccc(cc12)C(N)=N
Show InChI InChI=1S/C26H24N6O/c1-2-19(21-14-29-22-12-7-16(25(27)28)13-20(21)22)26(33)31-17-8-10-18(11-9-17)32-15-30-23-5-3-4-6-24(23)32/h3-15,19,29H,2H2,1H3,(H3,27,28)(H,31,33)
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160n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12784
PNG
(5-amidinoindole 18 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(CCc3ccccc3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C32H27FN6O/c33-26-17-22(39-19-37-29-8-4-5-9-30(29)39)12-15-28(26)38-32(40)23(13-10-20-6-2-1-3-7-20)25-18-36-27-14-11-21(31(34)35)16-24(25)27/h1-9,11-12,14-19,23,36H,10,13H2,(H3,34,35)(H,38,40)
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240n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12794
PNG
(5-amidinoindole 28 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(CC(=O)Nc3ccc(cc3)-n3cnc4ccccc34)Cc3ccccc3)c2c1
Show InChI InChI=1S/C32H28N6O/c33-32(34)22-10-15-28-26(17-22)27(19-35-28)23(16-21-6-2-1-3-7-21)18-31(39)37-24-11-13-25(14-12-24)38-20-36-29-8-4-5-9-30(29)38/h1-15,17,19-20,23,35H,16,18H2,(H3,33,34)(H,37,39)
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250n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12789
PNG
(5-amidinoindole 23 | N-[4-(2-{[4-(1H-1,3-benzodiaz...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccc(NC(=O)c4ccccc4)cc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C38H31N7O2/c39-36(40)26-12-19-33-30(21-26)32(22-41-33)31(20-24-10-13-27(14-11-24)43-37(46)25-6-2-1-3-7-25)38(47)44-28-15-17-29(18-16-28)45-23-42-34-8-4-5-9-35(34)45/h1-19,21-23,31,41H,20H2,(H3,39,40)(H,43,46)(H,44,47)
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270n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12798
PNG
(2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenyl-N-[4-(4...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(cc3)-n3cnc(c3)-c3ccccc3)c2c1
Show InChI InChI=1S/C33H28N6O/c34-32(35)24-11-16-30-27(18-24)29(19-36-30)28(17-22-7-3-1-4-8-22)33(40)38-25-12-14-26(15-13-25)39-20-31(37-21-39)23-9-5-2-6-10-23/h1-16,18-21,28,36H,17H2,(H3,34,35)(H,38,40)
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270n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12791
PNG
(6-amidinoindole 25 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES NC(=N)c1ccc2ccn(C(Cc3ccccc3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C31H25FN6O/c32-24-18-23(38-19-35-26-8-4-5-9-27(26)38)12-13-25(24)36-31(39)29(16-20-6-2-1-3-7-20)37-15-14-21-10-11-22(30(33)34)17-28(21)37/h1-15,17-19,29H,16H2,(H3,33,34)(H,36,39)
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300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12795
PNG
(5-amidinoindole 29 | N-{[4-(1H-1,3-benzodiazol-1-y...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)NCc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C32H28N6O/c33-31(34)23-12-15-28-25(17-23)27(19-35-28)26(16-21-6-2-1-3-7-21)32(39)36-18-22-10-13-24(14-11-22)38-20-37-29-8-4-5-9-30(29)38/h1-15,17,19-20,26,35H,16,18H2,(H3,33,34)(H,36,39)
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310n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12792
PNG
(5-amidinoindole 26 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES Cn1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2F)-n2cnc3ccccc23)c2cc(ccc12)C(N)=N
Show InChI InChI=1S/C32H27FN6O/c1-38-18-25(23-16-21(31(34)35)11-14-29(23)38)24(15-20-7-3-2-4-8-20)32(40)37-27-13-12-22(17-26(27)33)39-19-36-28-9-5-6-10-30(28)39/h2-14,16-19,24H,15H2,1H3,(H3,34,35)(H,37,40)
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360n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12780
PNG
(5-amidinoindole 14 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES CC(C(=O)Nc1ccc(cc1)-n1cnc2ccccc12)c1c[nH]c2ccc(cc12)C(N)=N
Show InChI InChI=1S/C25H22N6O/c1-15(20-13-28-21-11-6-16(24(26)27)12-19(20)21)25(32)30-17-7-9-18(10-8-17)31-14-29-22-4-2-3-5-23(22)31/h2-15,28H,1H3,(H3,26,27)(H,30,32)
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480n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50209971
PNG
(1-((1R,2S)-2-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
Show InChI InChI=1S/C28H36FN3O2/c1-20(33)23-8-4-9-26(17-23)30-28(34)31-27-10-3-2-7-24(27)19-32-15-5-6-22(18-32)16-21-11-13-25(29)14-12-21/h4,8-9,11-14,17,22,24,27H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,34)/t22-,24-,27+/m0/s1
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490n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to dopamine transporter


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12799
PNG
(4-{[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylprop...)
Show SMILES CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(CNC(=O)C(Cc4ccccc4)c4c[nH]c5ccc(cc45)C(N)=N)cc3)[nH]c2c1
Show InChI InChI=1S/C34H31N7O4S/c1-46(44,45)24-12-14-29-30(17-24)40-34(39-29)41-32(42)22-9-7-21(8-10-22)18-38-33(43)26(15-20-5-3-2-4-6-20)27-19-37-28-13-11-23(31(35)36)16-25(27)28/h2-14,16-17,19,26,37H,15,18H2,1H3,(H3,35,36)(H,38,43)(H2,39,40,41,42)
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660n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12776
PNG
(2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenyl-N-[4-(2...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(cc3)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C30H27N5O3S/c31-29(32)21-12-15-27-24(17-21)26(18-34-27)25(16-19-6-2-1-3-7-19)30(36)35-22-13-10-20(11-14-22)23-8-4-5-9-28(23)39(33,37)38/h1-15,17-18,25,34H,16H2,(H3,31,32)(H,35,36)(H2,33,37,38)
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660n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12781
PNG
(5-amidinoindole 15 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES CC(C)(C(=O)Nc1ccc(cc1)-n1cnc2ccccc12)c1c[nH]c2ccc(cc12)C(N)=N
Show InChI InChI=1S/C26H24N6O/c1-26(2,20-14-29-21-12-7-16(24(27)28)13-19(20)21)25(33)31-17-8-10-18(11-9-17)32-15-30-22-5-3-4-6-23(22)32/h3-15,29H,1-2H3,(H3,27,28)(H,31,33)
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750n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12796
PNG
(5-amidinoindole 30 | N-(1H-1,3-benzodiazol-2-yl)-4...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)NCc3ccc(cc3)C(=O)Nc3nc4ccccc4[nH]3)c2c1
Show InChI InChI=1S/C33H29N7O2/c34-30(35)23-14-15-27-24(17-23)26(19-36-27)25(16-20-6-2-1-3-7-20)32(42)37-18-21-10-12-22(13-11-21)31(41)40-33-38-28-8-4-5-9-29(28)39-33/h1-15,17,19,25,36H,16,18H2,(H3,34,35)(H,37,42)(H2,38,39,40,41)
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810 -34.4n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12779
PNG
((2S)-N-[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl...)
Show SMILES NC(=N)c1ccc2[nH]cc([C@H](Cc3ccccc3)C(=O)Nc3ccc(cc3F)-n3cnc4ccccc34)c2c1 |r|
Show InChI InChI=1S/C31H25FN6O/c32-25-16-21(38-18-36-28-8-4-5-9-29(28)38)11-13-27(25)37-31(39)23(14-19-6-2-1-3-7-19)24-17-35-26-12-10-20(30(33)34)15-22(24)26/h1-13,15-18,23,35H,14H2,(H3,33,34)(H,37,39)/t23-/m0/s1
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820n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12796
PNG
(5-amidinoindole 30 | N-(1H-1,3-benzodiazol-2-yl)-4...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)NCc3ccc(cc3)C(=O)Nc3nc4ccccc4[nH]3)c2c1
Show InChI InChI=1S/C33H29N7O2/c34-30(35)23-14-15-27-24(17-23)26(19-36-27)25(16-20-6-2-1-3-7-20)32(42)37-18-21-10-12-22(13-11-21)31(41)40-33-38-28-8-4-5-9-29(28)39-33/h1-15,17,19,25,36H,16,18H2,(H3,34,35)(H,37,42)(H2,38,39,40,41)
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930n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50209971
PNG
(1-((1R,2S)-2-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
Show InChI InChI=1S/C28H36FN3O2/c1-20(33)23-8-4-9-26(17-23)30-28(34)31-27-10-3-2-7-24(27)19-32-15-5-6-22(18-32)16-21-11-13-25(29)14-12-21/h4,8-9,11-14,17,22,24,27H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,34)/t22-,24-,27+/m0/s1
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950n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to norepinephrine transporter


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12799
PNG
(4-{[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylprop...)
Show SMILES CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(CNC(=O)C(Cc4ccccc4)c4c[nH]c5ccc(cc45)C(N)=N)cc3)[nH]c2c1
Show InChI InChI=1S/C34H31N7O4S/c1-46(44,45)24-12-14-29-30(17-24)40-34(39-29)41-32(42)22-9-7-21(8-10-22)18-38-33(43)26(15-20-5-3-2-4-6-20)27-19-37-28-13-11-23(31(35)36)16-25(27)28/h2-14,16-17,19,26,37H,15,18H2,1H3,(H3,35,36)(H,38,43)(H2,39,40,41,42)
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1.10E+3 -33.7n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12788
PNG
(5-amidinoindole 22 | N-[4-(1H-1,3-benzodiazol-1-yl...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3cccnc3)C(=O)Nc3ccc(cc3)-n3cnc4ccccc34)c2c1
Show InChI InChI=1S/C30H25N7O/c31-29(32)20-7-12-26-23(15-20)25(17-34-26)24(14-19-4-3-13-33-16-19)30(38)36-21-8-10-22(11-9-21)37-18-35-27-5-1-2-6-28(27)37/h1-13,15-18,24,34H,14H2,(H3,31,32)(H,36,38)
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1.20E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM12797
PNG
(5-amidinoindole 31 | N-(1H-1,3-benzodiazol-2-yl)-3...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)NCc3cccc(c3)C(=O)Nc3nc4ccccc4[nH]3)c2c1
Show InChI InChI=1S/C33H29N7O2/c34-30(35)22-13-14-27-24(17-22)26(19-36-27)25(16-20-7-2-1-3-8-20)32(42)37-18-21-9-6-10-23(15-21)31(41)40-33-38-28-11-4-5-12-29(28)39-33/h1-15,17,19,25,36H,16,18H2,(H3,34,35)(H,37,42)(H2,38,39,40,41)
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1.90E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12797
PNG
(5-amidinoindole 31 | N-(1H-1,3-benzodiazol-2-yl)-3...)
Show SMILES NC(=N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)NCc3cccc(c3)C(=O)Nc3nc4ccccc4[nH]3)c2c1
Show InChI InChI=1S/C33H29N7O2/c34-30(35)22-13-14-27-24(17-22)26(19-36-27)25(16-20-7-2-1-3-8-20)32(42)37-18-21-9-6-10-23(15-21)31(41)40-33-38-28-11-4-5-12-29(28)39-33/h1-15,17,19,25,36H,16,18H2,(H3,34,35)(H,37,42)(H2,38,39,40,41)
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2.60E+3 -31.6n/an/an/an/an/a7.022



Bristol-Myers Squibb Company



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 14: 5269-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.037
BindingDB Entry DOI: 10.7270/Q2PR7T6P
More data for this
Ligand-Target Pair
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