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Patent code US9315519

Compile Data Set for Download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
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 XI


(Homo sapiens (human))
BDBM222995
PNG
(US9315519, 18)
Show SMILES CN1CCN(C(=O)C1)c1cccc2[C@H](N(CCc12)C(=O)C1CC2(C1)CCN(CC2)C(N)=N)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C32H39N7O5/c1-36-15-16-38(26(40)19-36)25-4-2-3-24-23(25)9-12-39(27(24)28(41)35-22-7-5-20(6-8-22)30(43)44)29(42)21-17-32(18-21)10-13-37(14-11-32)31(33)34/h2-8,21,27H,9-19H2,1H3,(H3,33,34)(H,35,41)(H,43,44)/t27-/m0/s1
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US Patent
<5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM222993
PNG
(US9315519, 5)
Show SMILES COC1CCN(CC1)c1cccc2C(N(CCc12)C(=O)c1nc2CCN(Cc2s1)C(N)=N)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C31H35N7O5S/c1-43-20-9-13-36(14-10-20)24-4-2-3-22-21(24)11-16-38(26(22)27(39)34-19-7-5-18(6-8-19)30(41)42)29(40)28-35-23-12-15-37(31(32)33)17-25(23)44-28/h2-8,20,26H,9-17H2,1H3,(H3,32,33)(H,34,39)(H,41,42)
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<5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM222997
PNG
(US9315519, 24)
Show SMILES COC1CCN(CC1)c1cccc2C(N(CCc12)C(=O)C1CCN(CC1)C(N)=N)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C30H38N6O5/c1-41-22-11-16-34(17-12-22)25-4-2-3-24-23(25)13-18-36(28(38)19-9-14-35(15-10-19)30(31)32)26(24)27(37)33-21-7-5-20(6-8-21)29(39)40/h2-8,19,22,26H,9-18H2,1H3,(H3,31,32)(H,33,37)(H,39,40)
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5.68n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM222998
PNG
(US9315519, 1)
Show SMILES NC(=N)N1CCc2nc(sc2C1)C(=O)N1CCc2c(Br)cccc2C1C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23BrN6O4S/c26-17-3-1-2-16-15(17)8-11-32(20(16)21(33)29-14-6-4-13(5-7-14)24(35)36)23(34)22-30-18-9-10-31(25(27)28)12-19(18)37-22/h1-7,20H,8-12H2,(H3,27,28)(H,29,33)(H,35,36)
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90.6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM222994
PNG
(US9315519, 12)
Show SMILES COC1CCN(CC1)c1cccc2C(N(CCc12)C(=O)C1CC2(C1)CCNCC2)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C32H40N4O5/c1-41-24-9-16-35(17-10-24)27-4-2-3-26-25(27)11-18-36(30(38)22-19-32(20-22)12-14-33-15-13-32)28(26)29(37)34-23-7-5-21(6-8-23)31(39)40/h2-8,22,24,28,33H,9-20H2,1H3,(H,34,37)(H,39,40)
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190n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM222996
PNG
(US9315519, 19)
Show SMILES CN1CCN(C(=O)C1)c1cccc2[C@@H](N(CCc12)C(=O)CC1CCN(CC1)C(N)=N)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C30H37N7O5/c1-34-15-16-36(26(39)18-34)24-4-2-3-23-22(24)11-14-37(25(38)17-19-9-12-35(13-10-19)30(31)32)27(23)28(40)33-21-7-5-20(6-8-21)29(41)42/h2-8,19,27H,9-18H2,1H3,(H3,31,32)(H,33,40)(H,41,42)/t27-/m1/s1
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382n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%