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Patent code US9403774

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))
BDBM238219
PNG
(US9403774, 4)
Show SMILES CNC(=O)c1ccc(cc1)-c1cccc2C(N(CCc12)C(=O)[C@H]1CC[C@H](CN)CC1)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C33H36N4O5/c1-35-30(38)22-11-9-21(10-12-22)26-3-2-4-28-27(26)17-18-37(32(40)23-7-5-20(19-34)6-8-23)29(28)31(39)36-25-15-13-24(14-16-25)33(41)42/h2-4,9-16,20,23,29H,5-8,17-19,34H2,1H3,(H,35,38)(H,36,39)(H,41,42)/t20-,23-,29?
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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))
BDBM238222
PNG
(US9403774, 26)
Show SMILES CC1(C)Cc2c(cccc2-c2ccc3ncccc3c2)C(N1C(=O)[C@H]1CC[C@H](CN)CC1)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C36H38N4O4/c1-36(2)20-30-28(25-14-17-31-26(19-25)5-4-18-38-31)6-3-7-29(30)32(33(41)39-27-15-12-24(13-16-27)35(43)44)40(36)34(42)23-10-8-22(21-37)9-11-23/h3-7,12-19,22-23,32H,8-11,20-21,37H2,1-2H3,(H,39,41)(H,43,44)/t22-,23-,32?
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48.3n/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))
BDBM238223
PNG
(US9403774, 32)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H29N3O4/c26-15-16-5-7-18(8-6-16)24(30)28-14-13-17-3-1-2-4-21(17)22(28)23(29)27-20-11-9-19(10-12-20)25(31)32/h1-4,9-12,16,18,22H,5-8,13-15,26H2,(H,27,29)(H,31,32)/t16-,18-,22-/m0/s1
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84.6n/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))
BDBM238220
PNG
(US9403774, 16)
Show SMILES CC1(C)Cc2c(cccc2-c2ccc3OCOc3c2)C(N1C(=O)[C@H]1CC[C@H](CN)CC1)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C34H37N3O6/c1-34(2)17-27-25(23-12-15-28-29(16-23)43-19-42-28)4-3-5-26(27)30(31(38)36-24-13-10-22(11-14-24)33(40)41)37(34)32(39)21-8-6-20(18-35)7-9-21/h3-5,10-16,20-21,30H,6-9,17-19,35H2,1-2H3,(H,36,38)(H,40,41)/t20-,21-,30?
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166n/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))
BDBM238218
PNG
(US9403774, 1)
Show SMILES COC1CCN(CC1)c1cccc2C(N(CCc12)C(=O)c1ccc(N)cc1)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C30H32N4O5/c1-39-23-13-16-33(17-14-23)26-4-2-3-25-24(26)15-18-34(29(36)19-5-9-21(31)10-6-19)27(25)28(35)32-22-11-7-20(8-12-22)30(37)38/h2-12,23,27H,13-18,31H2,1H3,(H,32,35)(H,37,38)
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542n/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))
BDBM238221
PNG
(US9403774, 20)
Show SMILES CC1(C)Cc2c(cccc2-c2cc3ccccc3s2)C(N1C(=O)[C@H]1CC[C@H](CN)CC1)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C35H37N3O4S/c1-35(2)19-28-26(30-18-24-6-3-4-9-29(24)43-30)7-5-8-27(28)31(32(39)37-25-16-14-23(15-17-25)34(41)42)38(35)33(40)22-12-10-21(20-36)11-13-22/h3-9,14-18,21-22,31H,10-13,19-20,36H2,1-2H3,(H,37,39)(H,41,42)/t21-,22-,31?
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782n/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%