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Found 3702 hits Enz. Inhib. hit(s) with Target = 'Coagulation factor XI'   
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))
BDBM247411
PNG
(US9453018, 353)
Show SMILES C[C@@H]1CCC[C@@H](c2cc(ccn2)-c2c(NC1=O)cnn2C(F)F)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1
Show InChI InChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1
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0.100 -59.4n/an/an/an/an/a7.437



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...


US Patent US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM247416
PNG
(US9453018, 369)
Show SMILES C[C@@H]1CCC[C@@H](c2cc(ccn2)-c2c(NC1=O)cnn2C(F)F)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(F)(F)F
Show InChI InChI=1S/C29H23ClF5N9O2/c1-15-3-2-4-23(20-9-16(7-8-36-20)26-21(39-27(15)46)12-38-44(26)28(31)32)42-14-37-19(11-25(42)45)18-10-17(30)5-6-22(18)43-13-24(40-41-43)29(33,34)35/h5-15,23,28H,2-4H2,1H3,(H,39,46)/t15-,23+/m1/s1
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0.100 -59.4n/an/an/an/an/a7.437



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...


US Patent US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM247417
PNG
(US9453018, 370 | US9453018, 371)
Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(F)(F)F
Show InChI InChI=1S/C29H25ClF3N9O2/c1-16-4-3-5-23(17-8-9-34-21(10-17)27-22(37-28(16)44)13-36-40(27)2)41-15-35-20(12-26(41)43)19-11-18(30)6-7-24(19)42-14-25(38-39-42)29(31,32)33/h6-16,23H,3-5H2,1-2H3,(H,37,44)/t16-,23+/m1/s1
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0.100 -59.4n/an/an/an/an/a7.437



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...


US Patent US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM247417
PNG
(US9453018, 370 | US9453018, 371)
Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(F)(F)F
Show InChI InChI=1S/C29H25ClF3N9O2/c1-16-4-3-5-23(17-8-9-34-21(10-17)27-22(37-28(16)44)13-36-40(27)2)41-15-35-20(12-26(41)43)19-11-18(30)6-7-24(19)42-14-25(38-39-42)29(31,32)33/h6-16,23H,3-5H2,1-2H3,(H,37,44)/t16-,23+/m1/s1
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0.100 -59.4n/an/an/an/an/a7.437



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...


US Patent US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM247414
PNG
(US9453018, 367 | US9453018, 368)
Show SMILES C[C@@H]1CCC[C@@H](c2cc(ccn2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(F)(F)F
Show InChI InChI=1S/C29H25ClF3N9O2/c1-16-4-3-5-24(21-10-17(8-9-34-21)27-22(37-28(16)44)13-36-40(27)2)41-15-35-20(12-26(41)43)19-11-18(30)6-7-23(19)42-14-25(38-39-42)29(31,32)33/h6-16,24H,3-5H2,1-2H3,(H,37,44)/t16-,24+/m1/s1
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0.100 -59.4n/an/an/an/an/a7.437



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...


US Patent US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM247414
PNG
(US9453018, 367 | US9453018, 368)
Show SMILES C[C@@H]1CCC[C@@H](c2cc(ccn2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(F)(F)F
Show InChI InChI=1S/C29H25ClF3N9O2/c1-16-4-3-5-24(21-10-17(8-9-34-21)27-22(37-28(16)44)13-36-40(27)2)41-15-35-20(12-26(41)43)19-11-18(30)6-7-23(19)42-14-25(38-39-42)29(31,32)33/h6-16,24H,3-5H2,1-2H3,(H,37,44)/t16-,24+/m1/s1
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0.100 -59.4n/an/an/an/an/a7.437



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...


US Patent US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM247419
PNG
(US9453018, 373)
Show SMILES C[C@@H]1CCC[C@@H](c2cc(ccn2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(O)=O
Show InChI InChI=1S/C29H26ClN9O4/c1-16-4-3-5-25(21-10-17(8-9-31-21)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(30)6-7-24(19)39-14-23(29(42)43)35-36-39/h6-16,25H,3-5H2,1-2H3,(H,34,41)(H,42,43)/t16-,25+/m1/s1
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0.200 -57.6n/an/an/an/an/a7.437



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...


US Patent US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM247418
PNG
(US9453018, 372)
Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(O)=O
Show InChI InChI=1S/C29H26ClN9O4/c1-16-4-3-5-24(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(30)6-7-25(19)39-14-23(29(42)43)35-36-39/h6-16,24H,3-5H2,1-2H3,(H,34,41)(H,42,43)/t16-,24+/m1/s1
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0.200 -57.6n/an/an/an/an/a7.437



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...


US Patent US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM247413
PNG
(US9453018, 362 | US9453018, 363)
Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1
Show InChI InChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-23(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-24(19)39-14-25(30)35-36-39/h6-16,23H,3-5H2,1-2H3,(H,34,41)/t16-,23+/m1/s1
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0.200 -57.6n/an/an/an/an/a7.437



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...


US Patent US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM247413
PNG
(US9453018, 362 | US9453018, 363)
Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1
Show InChI InChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-23(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-24(19)39-14-25(30)35-36-39/h6-16,23H,3-5H2,1-2H3,(H,34,41)/t16-,23+/m1/s1
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0.200 -57.6n/an/an/an/an/a7.437



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...


US Patent US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289804
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(CC1(CC1)OC)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C28H30ClFN4O7/c1-39-25(37)31-17-6-4-16(5-7-17)23(35)32-20(14-27(40-2)11-12-27)24(36)34-13-3-10-28(15-34)21-19(33-26(38)41-28)9-8-18(29)22(21)30/h4-9,20H,3,10-15H2,1-2H3,(H,31,37)(H,32,35)(H,33,38)/t20?,28-/m0/s1
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0.600 -52.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM247412
PNG
(US9453018, 354)
Show SMILES C[C@@H]1CCC[C@@H](c2cc(ccn2)-c2nn(cc2NC1=O)-c1cccnc1)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1
Show InChI InChI=1S/C32H26Cl2N10O2/c1-19-4-2-6-28(42-18-37-24(14-30(42)45)23-13-21(33)7-8-27(23)44-17-29(34)39-41-44)25-12-20(9-11-36-25)31-26(38-32(19)46)16-43(40-31)22-5-3-10-35-15-22/h3,5,7-19,28H,2,4,6H2,1H3,(H,38,46)/t19-,28+/m1/s1
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0.600 -54.8n/an/an/an/an/a7.437



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...


US Patent US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289851
PNG
(2-(5-(((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2-dihy...)
Show SMILES OC(=O)C(=O)c1sc(cc1F)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C28H21ClF3N3O7S/c29-15-6-7-17-20(21(15)32)28(42-27(41)34-17)8-1-9-35(12-28)25(38)18(10-13-2-4-14(30)5-3-13)33-24(37)19-11-16(31)23(43-19)22(36)26(39)40/h2-7,11,18H,1,8-10,12H2,(H,33,37)(H,34,41)(H,39,40)/t18-,28-/m0/s1
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0.700 -52.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289807
PNG
(US10093683, Example 118A | US10093683, Example 118...)
Show SMILES CO[C@@H](C)C[C@H](NC(=O)c1ccc(NC(=O)OC)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C27H30ClFN4O7/c1-15(38-2)13-20(31-23(34)16-5-7-17(8-6-16)30-25(36)39-3)24(35)33-12-4-11-27(14-33)21-19(32-26(37)40-27)10-9-18(28)22(21)29/h5-10,15,20H,4,11-14H2,1-3H3,(H,30,36)(H,31,34)(H,32,37)/t15-,20-,27-/m0/s1
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0.720 -52.2n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289844
PNG
(3-amino-N—((S)-1-(R)-6-chloro-2-oxo-1,2-dihyd...)
Show SMILES Nc1noc2cc(ccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C28H24ClN5O5/c29-18-7-9-21-20(14-18)28(38-27(37)32-21)10-11-34(15-28)26(36)22(12-16-4-2-1-3-5-16)31-25(35)17-6-8-19-23(13-17)39-33-24(19)30/h1-9,13-14,22H,10-12,15H2,(H2,30,33)(H,31,35)(H,32,37)/t22-,28-/m0/s1
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2.30 -49.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289807
PNG
(US10093683, Example 118A | US10093683, Example 118...)
Show SMILES CO[C@@H](C)C[C@H](NC(=O)c1ccc(NC(=O)OC)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C27H30ClFN4O7/c1-15(38-2)13-20(31-23(34)16-5-7-17(8-6-16)30-25(36)39-3)24(35)33-12-4-11-27(14-33)21-19(32-26(37)40-27)10-9-18(28)22(21)29/h5-10,15,20H,4,11-14H2,1-3H3,(H,30,36)(H,31,34)(H,32,37)/t15-,20-,27-/m0/s1
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2.52 -49.1n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289795
PNG
(Methyl 2-amino-3-(5-fluoropyridin-2-yl)propanoate ...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(Cc1ccc(F)cn1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C29H26ClF2N5O6/c1-42-27(40)34-18-6-3-16(4-7-18)25(38)35-22(13-19-8-5-17(31)14-33-19)26(39)37-12-2-11-29(15-37)23-21(36-28(41)43-29)10-9-20(30)24(23)32/h3-10,14,22H,2,11-13,15H2,1H3,(H,34,40)(H,35,38)(H,36,41)/t22?,29-/m0/s1
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2.82 -48.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285852
PNG
(5-(2-{3-[5-chloro-2- (1H-tetrazol-1- yl)phenyl]-1-...)
Show SMILES OC(=O)c1ccc(s1)-c1cnc([nH]1)C1CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C23H16ClN7O3S/c24-14-2-4-18(30-11-26-28-29-30)16(8-14)13-7-12-1-3-15(21(12)31(34)10-13)22-25-9-17(27-22)19-5-6-20(35-19)23(32)33/h2,4-11,15H,1,3H2,(H,25,27)(H,32,33)
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3.08n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289853
PNG
(2-(1H-tetrazol-5-yl)ethyl (4-(((S)-1-((R)-6-chloro...)
Show SMILES Fc1ccc(C[C@H](NC(=O)c2ccc(NC(=O)OCCc3nnn[nH]3)cc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c32)cc1
Show InChI InChI=1S/C32H29ClF2N8O6/c33-22-10-11-23-26(27(22)35)32(49-31(47)38-23)13-1-14-43(17-32)29(45)24(16-18-2-6-20(34)7-3-18)37-28(44)19-4-8-21(9-5-19)36-30(46)48-15-12-25-39-41-42-40-25/h2-11,24H,1,12-17H2,(H,36,46)(H,37,44)(H,38,47)(H,39,40,41,42)/t24-,32-/m0/s1
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3.22 -48.5n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22741
PNG
(1-(3,4-dimethylphenyl)-2-phenylethane-1,2-dione | ...)
Show SMILES Cc1ccc(cc1C)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C16H14O2/c1-11-8-9-14(10-12(11)2)16(18)15(17)13-6-4-3-5-7-13/h3-10H,1-2H3
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4.10 -47.9n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289805
PNG
(US10093683, Example 116A | US10093683, Example 116...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(C[C@@H]1CCCO1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C28H30ClFN4O7/c1-39-26(37)31-17-7-5-16(6-8-17)24(35)32-21(14-18-4-2-13-40-18)25(36)34-12-3-11-28(15-34)22-20(33-27(38)41-28)10-9-19(29)23(22)30/h5-10,18,21H,2-4,11-15H2,1H3,(H,31,37)(H,32,35)(H,33,38)/t18-,21?,28-/m0/s1
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4.21 -47.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
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/a7.4n/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...


US Patent US9403774 (2016)


BindingDB Entry DOI: 10.7270/Q2CC0ZK1
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM47108
PNG
(US8828983, 10 | US8940720, 10)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCCCC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C27H26ClN9O4/c1-41-27(40)31-18-8-9-19-21(13-18)33-24(38)5-3-2-4-20(26-29-14-22(19)34-26)32-25(39)11-6-16-12-17(28)7-10-23(16)37-15-30-35-36-37/h6-15,20H,2-5H2,1H3,(H,29,34)(H,31,40)(H,32,39)(H,33,38)/b11-6+/t20-/m0/s1
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<5n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US8828983 (2014)


BindingDB Entry DOI: 10.7270/Q2FB51NX
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM131023
PNG
(US8828983, 140)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)C(Cc3ccc(F)c(CCC(=O)Nc2c1)n3)NC(=O)\C=C\c1cc(Cl)ccc1C(C)=O
Show InChI InChI=1S/C32H28ClFN6O5/c1-17(41)22-7-4-19(33)13-18(22)3-11-29(42)39-27-15-20-6-9-24(34)25(36-20)10-12-30(43)38-26-14-21(37-32(44)45-2)5-8-23(26)28-16-35-31(27)40-28/h3-9,11,13-14,16,27H,10,12,15H2,1-2H3,(H,35,40)(H,37,44)(H,38,43)(H,39,42)/b11-3+
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<5n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US8828983 (2014)


BindingDB Entry DOI: 10.7270/Q2FB51NX
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/a7.4n/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...


US Patent US9315519 (2016)


BindingDB Entry DOI: 10.7270/Q2BC3XFN
More data for this
Ligand-Target Pair
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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<5n/an/an/an/an/an/a7.4n/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...


US Patent US9315519 (2016)


BindingDB Entry DOI: 10.7270/Q2BC3XFN
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22850
PNG
(1,2-Dione-Based Compound, 7 | 1,2-dicyclohexyletha...)
Show SMILES O=C(C1CCCCC1)C(=O)C1CCCCC1
Show InChI InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2
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5 -47.4n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM286009
PNG
((E/Z)-(+/-)-Methyl N-[8-({2-[5-chloro-2-(1H-1,2,3,...)
Show SMILES COC(=O)Nc1ccc2c(NC(=O)CCC=CCC(NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C26H27ClN8O5/c1-40-26(39)30-18-8-9-19-21(14-18)31-23(36)6-4-2-3-5-20(32-24(19)37)25(38)28-12-11-16-13-17(27)7-10-22(16)35-15-29-33-34-35/h2-3,7-10,13-15,20H,4-6,11-12H2,1H3,(H,28,38)(H,30,39)(H,31,36)(H,32,37)
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<5n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM286012
PNG
((E)-Methyl N-[8-({2-[5-chloro-2-(1H-1,2,3,4-tetraz...)
Show SMILES Clc1ccc(c(CCNC(=O)[C@H]2CC=CCCC(=O)Nc3ccccc3C(=O)N2)c1)-n1cnnn1
Show InChI InChI=1S/C24H24ClN7O3/c25-17-10-11-21(32-15-27-30-31-32)16(14-17)12-13-26-24(35)20-8-2-1-3-9-22(33)28-19-7-5-4-6-18(19)23(34)29-20/h1-2,4-7,10-11,14-15,20H,3,8-9,12-13H2,(H,26,35)(H,28,33)(H,29,34)/t20-/m1/s1
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<5n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM286021
PNG
((E)-Methyl N-[8-({2-[5-chloro-2-(1H-1,2,3,4-tetraz...)
Show SMILES COC(=O)Nc1ccc2c(NC(=O)CC(C)\C=C\C[C@@H](NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C27H29ClN8O5/c1-16-4-3-5-21(26(39)29-11-10-17-13-18(28)6-9-23(17)36-15-30-34-35-36)33-25(38)20-8-7-19(31-27(40)41-2)14-22(20)32-24(37)12-16/h3-4,6-9,13-16,21H,5,10-12H2,1-2H3,(H,29,39)(H,31,40)(H,32,37)(H,33,38)/b4-3+/t16?,21-/m1/s1
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<5n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM161055
PNG
(US9108951, 10 | US9394276, 10)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C27H20ClFN6O4/c28-21-10-11-22(35-15-30-32-33-35)20(24(21)29)9-12-23(36)34-14-13-16-3-1-2-4-19(16)25(34)26(37)31-18-7-5-17(6-8-18)27(38)39/h1-12,15,25H,13-14H2,(H,31,37)(H,38,39)/b12-9+/t25-/m0/s1
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<5n/an/an/an/an/an/a7.4n/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...


US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM161057
PNG
(US9108951, 23 | US9394276, 23)
Show SMILES NC(=O)c1ccc(cc1)-c1nccc2C(N(CCc12)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc2cn[nH]c2c1
Show InChI InChI=1S/C33H24ClFN10O3/c34-25-8-9-27(45-17-39-42-43-45)24(29(25)35)7-10-28(46)44-14-12-22-23(11-13-37-30(22)18-1-3-19(4-2-18)32(36)47)31(44)33(48)40-21-6-5-20-16-38-41-26(20)15-21/h1-11,13,15-17,31H,12,14H2,(H2,36,47)(H,38,41)(H,40,48)/b10-7+
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<5n/an/an/an/an/an/a7.4n/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...


US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM161058
PNG
(US9108951, 28 | US9394276, 28)
Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3c2ccnc3N2CCOCC2)C(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C30H26ClFN8O5/c31-23-6-7-24(40-17-34-36-37-40)22(26(23)32)5-8-25(41)39-12-10-21-20(9-11-33-28(21)38-13-15-45-16-14-38)27(39)29(42)35-19-3-1-18(2-4-19)30(43)44/h1-9,11,17,27H,10,12-16H2,(H,35,42)(H,43,44)/b8-5+
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<5n/an/an/an/an/an/a7.4n/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...


US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM161065
PNG
(US9108951, 77 | US9394276, 77)
Show SMILES Cc1[nH]nc2CCN(C(C(=O)Nc3ccc(cc3)C(O)=O)c12)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C25H20ClFN8O4/c1-13-21-18(31-30-13)10-11-34(23(21)24(37)29-15-4-2-14(3-5-15)25(38)39)20(36)9-6-16-19(35-12-28-32-33-35)8-7-17(26)22(16)27/h2-9,12,23H,10-11H2,1H3,(H,29,37)(H,30,31)(H,38,39)/b9-6+
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5.02n/an/an/an/an/an/a7.4n/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...


US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22759
PNG
(1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-...)
Show SMILES O=C(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H
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5.60 -47.1n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
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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US Patent
5.68n/an/an/an/an/an/a7.4n/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...


US Patent US9315519 (2016)


BindingDB Entry DOI: 10.7270/Q2BC3XFN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM286020
PNG
((E)-(+/-)-Methyl N-[8-({2-[5-chloro-2-(1H-1,2,3,4-...)
Show SMILES COC(=O)Nc1ccc2c(NC(=O)CC(C)\C=C\CC(NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C27H29ClN8O5/c1-16-4-3-5-21(26(39)29-11-10-17-13-18(28)6-9-23(17)36-15-30-34-35-36)33-25(38)20-8-7-19(31-27(40)41-2)14-22(20)32-24(37)12-16/h3-4,6-9,13-16,21H,5,10-12H2,1-2H3,(H,29,39)(H,31,40)(H,32,37)(H,33,38)/b4-3+
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US Patent
6.24n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM161061
PNG
(US9108951, 48 | US9394276, 48)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)C#Cc2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C27H19ClN6O4/c28-20-8-11-23(34-16-29-31-32-34)19(15-20)7-12-24(35)33-14-13-17-3-1-2-4-22(17)25(33)26(36)30-21-9-5-18(6-10-21)27(37)38/h1-6,8-11,15-16,25H,13-14H2,(H,30,36)(H,37,38)/t25-/m0/s1
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7.08n/an/an/an/an/an/a7.4n/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...


US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289805
PNG
(US10093683, Example 116A | US10093683, Example 116...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(C[C@@H]1CCCO1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C28H30ClFN4O7/c1-39-26(37)31-17-7-5-16(6-8-17)24(35)32-21(14-18-4-2-13-40-18)25(36)34-12-3-11-28(15-34)22-20(33-27(38)41-28)10-9-19(29)23(22)30/h5-10,18,21H,2-4,11-15H2,1H3,(H,31,37)(H,32,35)(H,33,38)/t18-,21?,28-/m0/s1
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7.51 -46.4n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22859
PNG
(1,2-Dione-Based Compound, 16 | 1,2-dihydroaceanthr...)
Show SMILES O=c1c2cccc3cc4ccccc4c(c23)c1=O
Show InChI InChI=1S/C16H8O2/c17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18/h1-8H
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PubMed
7.70 -46.3n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22748
PNG
(1-(4-methyl-3-nitrophenyl)-2-phenylethane-1,2-dion...)
Show SMILES Cc1ccc(cc1[N+]([O-])=O)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C15H11NO4/c1-10-7-8-12(9-13(10)16(19)20)15(18)14(17)11-5-3-2-4-6-11/h2-9H,1H3
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Article
PubMed
7.90 -46.2n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM131020
PNG
(US8828983, 102)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3Cl)[C@H](Cc3cccc(CCCCc2c1)c3)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H30Cl2N8O3/c1-46-33(45)37-25-11-12-26-22(18-25)8-3-2-5-20-6-4-7-21(15-20)16-27(32-39-30(26)31(35)40-32)38-29(44)14-9-23-17-24(34)10-13-28(23)43-19-36-41-42-43/h4,6-7,9-15,17-19,27H,2-3,5,8,16H2,1H3,(H,37,45)(H,38,44)(H,39,40)/b14-9+/t27-/m0/s1
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US Patent
8.16n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US8828983 (2014)


BindingDB Entry DOI: 10.7270/Q2FB51NX
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22745
PNG
(1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)ethane-1...)
Show SMILES COc1ccc(cc1OC)C(=O)C(=O)c1ccccc1Cl
Show InChI InChI=1S/C16H13ClO4/c1-20-13-8-7-10(9-14(13)21-2)15(18)16(19)11-5-3-4-6-12(11)17/h3-9H,1-2H3
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PubMed
8.90 -46.0n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289849
PNG
(Methyl 3-amino-6-(((S)-1-((R)-6-chloro-2-oxo-1,2-d...)
Show SMILES COC(=O)Nc1n[nH]c2cc(ccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C30H27ClN6O6/c1-42-28(40)34-25-20-9-7-18(14-23(20)35-36-25)26(38)32-24(13-17-5-3-2-4-6-17)27(39)37-12-11-30(16-37)21-15-19(31)8-10-22(21)33-29(41)43-30/h2-10,14-15,24H,11-13,16H2,1H3,(H,32,38)(H,33,41)(H2,34,35,36,40)/t24-,30-/m0/s1
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9 -45.9n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289787
PNG
(US10093683, Example 14b)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(C)cc21
Show InChI InChI=1S/C30H30N4O6/c1-19-8-13-24-23(16-19)30(40-29(38)33-24)14-15-34(18-30)27(36)25(17-20-6-4-3-5-7-20)32-26(35)21-9-11-22(12-10-21)31-28(37)39-2/h3-13,16,25H,14-15,17-18H2,1-2H3,(H,31,37)(H,32,35)(H,33,38)/t25-,30-/m0/s1
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9.5 -45.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289811
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC(C)(C)OC)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C28H32ClFN4O7/c1-27(2,40-4)14-20(32-23(35)16-6-8-17(9-7-16)31-25(37)39-3)24(36)34-13-5-12-28(15-34)21-19(33-26(38)41-28)11-10-18(29)22(21)30/h6-11,20H,5,12-15H2,1-4H3,(H,31,37)(H,32,35)(H,33,38)/t20-,28-/m0/s1
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10.2 -45.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22742
PNG
(1-(4-methoxyphenyl)-2-phenylethane-1,2-dione | Ben...)
Show SMILES COc1ccc(cc1)C(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C15H12O3/c1-18-13-9-7-12(8-10-13)15(17)14(16)11-5-3-2-4-6-11/h2-10H,1H3
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PubMed
10.3 -45.6n/an/an/an/an/a7.425



University of Mississippi



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 48: 2906-15 (2005)


Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM161052
PNG
(US9108951, 3 | US9394276, 3)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C27H21ClN6O4/c28-20-8-11-23(34-16-29-31-32-34)19(15-20)7-12-24(35)33-14-13-17-3-1-2-4-22(17)25(33)26(36)30-21-9-5-18(6-10-21)27(37)38/h1-12,15-16,25H,13-14H2,(H,30,36)(H,37,38)/b12-7+/t25-/m0/s1
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10.3n/an/an/an/an/an/a7.4n/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...


US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289801
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-2-oxo-1,2-dihydros...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC(C)(C)O)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C26H29ClN4O7/c1-25(2,36)13-20(29-21(32)15-4-7-17(8-5-15)28-23(34)37-3)22(33)31-11-10-26(14-31)18-12-16(27)6-9-19(18)30-24(35)38-26/h4-9,12,20,36H,10-11,13-14H2,1-3H3,(H,28,34)(H,29,32)(H,30,35)/t20-,26-/m0/s1
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12 -45.2n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM286008
PNG
(US10081623, Example 21)
Show SMILES COC(=O)Nc1ccc2c(NC(=O)[C@@H](C)CCCC[C@H](NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C27H31ClN8O5/c1-16-5-3-4-6-21(26(39)29-12-11-17-13-18(28)7-10-23(17)36-15-30-34-35-36)32-25(38)20-9-8-19(31-27(40)41-2)14-22(20)33-24(16)37/h7-10,13-16,21H,3-6,11-12H2,1-2H3,(H,29,39)(H,31,40)(H,32,38)(H,33,37)/t16-,21-/m0/s1
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14.1n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (2018)

More data for this
Ligand-Target Pair
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