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Compile Data Set for Download or QSAR

Found 296 hits with Last Name = 'kevin' and Initial = 'n'   
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))		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 |r|
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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US Patent
 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)


BindingDB Entry DOI: 10.7270/Q2RR2197
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 |r|
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)


BindingDB Entry DOI: 10.7270/Q2RR2197
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 |r|
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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Rattus norvegicus (rat))		BDBM50174298
PNG
(3-(4-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)bicy...)
Show SMILES Cn1c(nnc1C12CCC(CC1)(CC2)c1nc(no1)-c1ccc(F)cc1)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C26H23F4N5O/c1-35-21(18-4-2-3-5-19(18)26(28,29)30)32-33-22(35)24-10-13-25(14-11-24,15-12-24)23-31-20(34-36-23)16-6-8-17(27)9-7-16/h2-9H,10-15H2,1H3
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 1.30n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of rat 11beta-HSD1

Bioorg Med Chem Lett 23: 3650-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.011
BindingDB Entry DOI: 10.7270/Q29S1SDM
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 |r|
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)


BindingDB Entry DOI: 10.7270/Q2RR2197
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 |r|
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)


BindingDB Entry DOI: 10.7270/Q2RR2197
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 |r|
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)


BindingDB Entry DOI: 10.7270/Q2RR2197
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 |r|
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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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Rattus norvegicus (rat))		BDBM50340378
PNG
(3-(4-(2-(ethylsulfonyl)ethyl)bicyclo[2.2.2]octan-1...)
Show SMILES CCS(=O)(=O)CCC12CCC(CC1)(CC2)c1nnc(-c2ccccc2C(F)(F)F)n1C
Show InChI InChI=1S/C22H28F3N3O2S/c1-3-31(29,30)15-14-20-8-11-21(12-9-20,13-10-20)19-27-26-18(28(19)2)16-6-4-5-7-17(16)22(23,24)25/h4-7H,3,8-15H2,1-2H3
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 3.90n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of rat 11beta-HSD1

Bioorg Med Chem Lett 23: 3650-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.011
BindingDB Entry DOI: 10.7270/Q29S1SDM
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 |r|
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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Rattus norvegicus (rat))		BDBM50435691
PNG
(CHEMBL2391968)
Show SMILES Cn1c(nnc1C12CCC(CC1)(CC2)c1noc(n1)C(C)(F)F)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C22H22F5N5O/c1-19(23,24)18-28-16(31-33-18)20-7-10-21(11-8-20,12-9-20)17-30-29-15(32(17)2)13-5-3-4-6-14(13)22(25,26)27/h3-6H,7-12H2,1-2H3
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 7n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of rat 11beta-HSD1

Bioorg Med Chem Lett 23: 3650-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.011
BindingDB Entry DOI: 10.7270/Q29S1SDM
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 |r|
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)


BindingDB Entry DOI: 10.7270/Q2RR2197
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 |r|
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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)


BindingDB Entry DOI: 10.7270/Q2RR2197
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 |r|
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)


BindingDB Entry DOI: 10.7270/Q2RR2197
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 |r|
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)


BindingDB Entry DOI: 10.7270/Q2RR2197
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 |r|
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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Rattus norvegicus (rat))		BDBM50340386
PNG
(3-(4-(ethylsulfonylmethyl)bicyclo[2.2.2]octan-1-yl...)
Show SMILES CCS(=O)(=O)CC12CCC(CC1)(CC2)c1nnc(-c2ccccc2C(F)(F)F)n1C
Show InChI InChI=1S/C21H26F3N3O2S/c1-3-30(28,29)14-19-8-11-20(12-9-19,13-10-19)18-26-25-17(27(18)2)15-6-4-5-7-16(15)21(22,23)24/h4-7H,3,8-14H2,1-2H3
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 13n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of rat 11beta-HSD1

Bioorg Med Chem Lett 23: 3650-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.011
BindingDB Entry DOI: 10.7270/Q29S1SDM
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289803
PNG
(N—((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2-dih...)
Show SMILES Fc1c(Cl)ccc2NC(=O)O[C@]3(CCCN(C3)C(=O)C(Cc3cncnc3)NC(=O)c3ccc4[nH]c(=O)ccc4c3)c12 |r|
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 15.6 -44.6n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289848
PNG
(Methyl 3-amino-6-(((S)-1-((R)-6-chloro-2-oxo-1,2-d...)
Show SMILES COC(=O)n1nc(N)c2ccc(cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C30H27ClN6O6/c1-42-29(41)37-24-14-18(7-9-20(24)25(32)35-37)26(38)33-23(13-17-5-3-2-4-6-17)27(39)36-12-11-30(16-36)21-15-19(31)8-10-22(21)34-28(40)43-30/h2-10,14-15,23H,11-13,16H2,1H3,(H2,32,35)(H,33,38)(H,34,40)/t23-,30-/m0/s1
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US Patent
 18.1 -44.2n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289796
PNG
(Methyl(4-(((2S)-1-(6-chloro-2-oxo-1,2-dihydrospiro...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1cc(no1)C1CC1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C29H28ClN5O7/c1-40-27(38)31-19-7-4-17(5-8-19)25(36)32-24(14-20-13-23(34-42-20)16-2-3-16)26(37)35-11-10-29(15-35)21-12-18(30)6-9-22(21)33-28(39)41-29/h4-9,12-13,16,24H,2-3,10-11,14-15H2,1H3,(H,31,38)(H,32,36)(H,33,39)/t24-,29-/m0/s1
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 28.1 -43.1n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289794
PNG
(US10093683, Example 21b)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC1CC1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C26H27ClN4O6/c1-36-24(34)28-18-7-4-16(5-8-18)22(32)29-21(12-15-2-3-15)23(33)31-11-10-26(14-31)19-13-17(27)6-9-20(19)30-25(35)37-26/h4-9,13,15,21H,2-3,10-12,14H2,1H3,(H,28,34)(H,29,32)(H,30,35)/t21-,26-/m0/s1
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 31.2 -42.8n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289797
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(=O)N1CC(F)(F)C1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C28H28ClF2N5O7/c1-42-25(40)32-18-6-3-16(4-7-18)23(38)33-21(12-22(37)36-14-28(30,31)15-36)24(39)35-10-2-9-27(13-35)19-11-17(29)5-8-20(19)34-26(41)43-27/h3-8,11,21H,2,9-10,12-15H2,1H3,(H,32,40)(H,33,38)(H,34,41)/t21-,27-/m0/s1
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 33.3 -42.7n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289816
PNG
(US10093683, Example 122a | US10093683, Example 122...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c[nH]c(n1)C(Cc1ccccc1)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21
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 33.6 -42.7n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289799
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-2-oxo-1,2-dihydros...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCNC(=O)C1CCC1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C30H34ClN5O7/c1-42-28(40)33-21-9-6-19(7-10-21)26(38)34-24(12-14-32-25(37)18-4-2-5-18)27(39)36-15-3-13-30(17-36)22-16-20(31)8-11-23(22)35-29(41)43-30/h6-11,16,18,24H,2-5,12-15,17H2,1H3,(H,32,37)(H,33,40)(H,34,38)(H,35,41)/t24-,30-/m0/s1
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 50.7 -41.6n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289798
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-2-oxo-1,2-dihydros...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(CCF)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C25H26ClFN4O6/c1-36-23(34)28-17-6-3-15(4-7-17)21(32)29-20(9-11-27)22(33)31-12-2-10-25(14-31)18-13-16(26)5-8-19(18)30-24(35)37-25/h3-8,13,20H,2,9-12,14H2,1H3,(H,28,34)(H,29,32)(H,30,35)/t20?,25-/m0/s1
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 52 -41.6n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289800
PNG
(Methyl (4-(((2S)-1-((R)-6-chloro-2-oxo-1,2-dihydro...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC(C)O)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C25H27ClN4O7/c1-14(31)11-20(28-21(32)15-3-6-17(7-4-15)27-23(34)36-2)22(33)30-10-9-25(13-30)18-12-16(26)5-8-19(18)29-24(35)37-25/h3-8,12,14,20,31H,9-11,13H2,1-2H3,(H,27,34)(H,28,32)(H,29,35)/t14?,20-,25?/m0/s1
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 52 -41.6n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289843
PNG
(Methyl (5-(((2S)-1-(6-chloro-2-oxo-1,2-dihydrospir...)
Show SMILES COC(=O)Nc1ccc(s1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C27H25ClN4O6S/c1-37-25(35)31-22-10-9-21(39-22)23(33)29-20(13-16-5-3-2-4-6-16)24(34)32-12-11-27(15-32)18-14-17(28)7-8-19(18)30-26(36)38-27/h2-10,14,20H,11-13,15H2,1H3,(H,29,33)(H,30,36)(H,31,35)/t20-,27?/m0/s1
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 63.4 -41.1n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289840
PNG
(2-(Piperazin-1-yl)ethyl (4-(((2S)-1-(6-chloro-2-ox...)
Show SMILES Clc1ccc2NC(=O)OC3(CCN(C3)C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(NC(=O)OCCN4CCNCC4)cc3)c2c1 |r|
Show InChI InChI=1S/C34H37ClN6O6/c35-25-8-11-28-27(21-25)34(47-33(45)39-28)12-15-41(22-34)31(43)29(20-23-4-2-1-3-5-23)38-30(42)24-6-9-26(10-7-24)37-32(44)46-19-18-40-16-13-36-14-17-40/h1-11,21,29,36H,12-20,22H2,(H,37,44)(H,38,42)(H,39,45)/t29-,34?/m0/s1
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 76.7 -40.6n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289826
PNG
(US10093683, Example 130 | US10093683, Example 130A...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1ncc([nH]1)C(Cc1ccccc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
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 91.9 -40.2n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
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 |r|
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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 95.4 -40.1n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289841
PNG
(N-((2S)-1-(6-chloro-2-oxo-1,2-dihydrospiro[benzo[d...)
Show SMILES Clc1ccc2NC(=O)OC3(CCN(C3)C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc4NC(=O)CS(=O)c4c3)c2c1 |r|
Show InChI InChI=1S/C29H25ClN4O6S/c30-19-7-9-21-20(14-19)29(40-28(38)33-21)10-11-34(16-29)27(37)23(12-17-4-2-1-3-5-17)32-26(36)18-6-8-22-24(13-18)41(39)15-25(35)31-22/h1-9,13-14,23H,10-12,15-16H2,(H,31,35)(H,32,36)(H,33,38)/t23-,29?,41?/m0/s1
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 99.7 -40.0n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289842
PNG
(N-((2S)-1-(6-chloro-2-oxo-1,2-dihydrospiro[benzo[d...)
Show SMILES Clc1ccc2NC(=O)OC3(CCN(C3)C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc4NC(=O)CS(=O)(=O)c4c3)c2c1 |r|
Show InChI InChI=1S/C29H25ClN4O7S/c30-19-7-9-21-20(14-19)29(41-28(38)33-21)10-11-34(16-29)27(37)23(12-17-4-2-1-3-5-17)32-26(36)18-6-8-22-24(13-18)42(39,40)15-25(35)31-22/h1-9,13-14,23H,10-12,15-16H2,(H,31,35)(H,32,36)(H,33,38)/t23-,29?/m0/s1
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 145 -39.0n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289823
PNG
(US10093683, Example 126B)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc(C(Cc2ccccc2)C(O)=O)n(COCC[Si](C)(C)C)c1Cl
Show InChI InChI=1S/C26H32ClN3O5Si/c1-34-26(33)28-20-12-10-19(11-13-20)22-23(27)30(17-35-14-15-36(2,3)4)24(29-22)21(25(31)32)16-18-8-6-5-7-9-18/h5-13,21H,14-17H2,1-4H3,(H,28,33)(H,31,32)
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 154 -38.9n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289820
PNG
(Methyl 4-(5-(1-(tert-butoxy)-1-oxo-3-phenylpropan-...)
Show SMILES OC(=O)c1scc(c1F)-c1c[nH]c(n1)C(Cc1ccccc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
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 209 -38.1n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289802
PNG
(Methyl (4-(((S)-4-(azetidin-1-yl)-1-((R)-6-chloro-...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCN1CCC1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C27H30ClN5O6/c1-38-25(36)29-19-6-3-17(4-7-19)23(34)30-22(9-13-32-11-2-12-32)24(35)33-14-10-27(16-33)20-15-18(28)5-8-21(20)31-26(37)39-27/h3-8,15,22H,2,9-14,16H2,1H3,(H,29,36)(H,30,34)(H,31,37)/t22-,27-/m0/s1
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 219 -38.0n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
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 |r|
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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US Patent
 246 -37.7n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289771
PNG
(US10093683, Example 1b)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ncc(Cl)cc21 |r|
Show InChI InChI=1S/C28H26ClN5O6/c1-39-26(37)31-20-9-7-18(8-10-20)24(35)32-22(13-17-5-3-2-4-6-17)25(36)34-12-11-28(16-34)21-14-19(29)15-30-23(21)33-27(38)40-28/h2-10,14-15,22H,11-13,16H2,1H3,(H,31,37)(H,32,35)(H,30,33,38)/t22-,28-/m0/s1
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 246 -37.7n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289824
PNG
(US10093683, Example 129A | US10093683, Example 129...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nnc(o1)C(Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
Show InChI InChI=1S/C30H25ClFN5O6/c1-41-28(39)33-19-9-7-18(8-10-19)25-35-36-26(42-25)20(15-17-5-3-2-4-6-17)27(38)37-14-13-30(16-37)23-22(34-29(40)43-30)12-11-21(31)24(23)32/h2-12,20H,13-16H2,1H3,(H,33,39)(H,34,40)/t20?,30-/m0/s1
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 320 -37.1n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289821
PNG
(2-(5-(6-aminopyridin-3-yl)-1H-imidazol-2-yl)-3-phe...)
Show SMILES Nc1ccc(cn1)-c1c[nH]c(n1)C(Cc1ccccc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
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 353 -36.8n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289829
PNG
(US10093683, Example 131a | US10093683, Example 131...)
Show SMILES COC(=O)Nc1ccc2[nH]c(nc2c1)C(Cc1ccccc1)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21
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 354 -36.8n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289826
PNG
(US10093683, Example 130 | US10093683, Example 130A...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1ncc([nH]1)C(Cc1ccccc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
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 360 -36.8n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289816
PNG
(US10093683, Example 122a | US10093683, Example 122...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c[nH]c(n1)C(Cc1ccccc1)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21
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 364 -36.8n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289852
PNG
((2-(4-(((S)-1-((R)-6-Chloro-5-fluoro-2-oxo-1,2-dih...)
Show SMILES OP(O)(=O)COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
Show InChI InChI=1S/C30H28ClF2N4O9P/c31-21-9-10-22-24(25(21)33)30(46-29(41)36-22)11-2-12-37(15-30)27(39)23(14-17-3-1-4-19(32)13-17)35-26(38)18-5-7-20(8-6-18)34-28(40)45-16-47(42,43)44/h1,3-10,13,23H,2,11-12,14-16H2,(H,34,40)(H,35,38)(H,36,41)(H2,42,43,44)/t23-,30-/m0/s1
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 367 -36.7n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289835
PNG
(Methyl (3-(((S)-1-((R)-6-chloro-2-oxo-1,2-dihydros...)
Show SMILES COC(=O)Nc1ccc2c(N[C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)cc43)noc2c1 |r|
Show InChI InChI=1S/C30H28ClN5O6/c1-40-28(38)32-20-9-10-21-25(16-20)42-35-26(21)33-24(14-18-6-3-2-4-7-18)27(37)36-13-5-12-30(17-36)22-15-19(31)8-11-23(22)34-29(39)41-30/h2-4,6-11,15-16,24H,5,12-14,17H2,1H3,(H,32,38)(H,33,35)(H,34,39)/t24-,30-/m0/s1
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 523 -35.9n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289792
PNG
(US10093683, Example 20B)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC1CC1)C(=O)N1CC[C@]2(C1)C(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C26H27ClN4O5/c1-36-25(35)28-18-7-4-16(5-8-18)22(32)29-21(12-15-2-3-15)23(33)31-11-10-26(14-31)19-13-17(27)6-9-20(19)30-24(26)34/h4-9,13,15,21H,2-3,10-12,14H2,1H3,(H,28,35)(H,29,32)(H,30,34)/t21-,26+/m0/s1
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 539 -35.8n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289790
PNG
(US10093683, Example 19b)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@]2(C1)NC(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C29H28ClN5O5/c1-40-28(39)31-21-10-7-19(8-11-21)25(36)32-24(15-18-5-3-2-4-6-18)26(37)35-14-13-29(17-35)22-16-20(30)9-12-23(22)33-27(38)34-29/h2-12,16,24H,13-15,17H2,1H3,(H,31,39)(H,32,36)(H2,33,34,38)/t24-,29+/m0/s1
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US Patent
 708 -35.1n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289793
PNG
(US10093683, Example 21a)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC1CC1)C(=O)N1CC[C@]2(C1)OC(=O)Nc1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C26H27ClN4O6/c1-36-24(34)28-18-7-4-16(5-8-18)22(32)29-21(12-15-2-3-15)23(33)31-11-10-26(14-31)19-13-17(27)6-9-20(19)30-25(35)37-26/h4-9,13,15,21H,2-3,10-12,14H2,1H3,(H,28,34)(H,29,32)(H,30,35)/t21-,26+/m0/s1
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 726 -35.0n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289833
PNG
(Methyl (2-(1-((R)-6-chloro-5-fluoro-2-oxo-1,2-dihy...)
Show SMILES COC(=O)Nc1ccc2[nH]c(cc2c1)C(Cc1ccccc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
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>875>-34.6n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289826
PNG
(US10093683, Example 130 | US10093683, Example 130A...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1ncc([nH]1)C(Cc1ccccc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
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>875>-34.6n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM289824
PNG
(US10093683, Example 129A | US10093683, Example 129...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nnc(o1)C(Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21 |r|
Show InChI InChI=1S/C30H25ClFN5O6/c1-41-28(39)33-19-9-7-18(8-10-19)25-35-36-26(42-25)20(15-17-5-3-2-4-6-17)27(38)37-14-13-30(16-37)23-22(34-29(40)43-30)12-11-21(31)24(23)32/h2-12,20H,13-16H2,1H3,(H,33,39)(H,34,40)/t20?,30-/m0/s1
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>875>-34.6n/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)


BindingDB Entry DOI: 10.7270/Q2RR2197
More data for this
Ligand-Target Pair
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