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Compile Data Set for Download or QSAR

Found 1129 hits with Last Name = 'chobanian' and Initial = 'h'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252994
PNG
(US9469608, 23-4b)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]1NCc2ccccc12 |r|
Show InChI InChI=1/C22H25ClN4O2/c23-17-8-7-14(11-24)16(10-17)13-26-21(28)19-6-3-9-27(19)22(29)20-18-5-2-1-4-15(18)12-25-20/h1-2,4-5,7-8,10,19-20,25H,3,6,9,11-13,24H2,(H,26,28)/t19-,20-/s2
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1.10n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253008
PNG
(US9469608, 36-3)
Show SMILES OC1(CCc2cccnc12)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1/C22H22ClN7O3/c23-16-5-6-17(30-13-26-27-28-30)15(11-16)12-25-20(31)18-4-2-10-29(18)21(32)22(33)8-7-14-3-1-9-24-19(14)22/h1,3,5-6,9,11,13,18,33H,2,4,7-8,10,12H2,(H,25,31)/t18-,22?/s2
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2.5n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253006
PNG
(US9469608, 34-7)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCN1C(=O)C1NCc2ccccc12 |r|
Show InChI InChI=1/C21H23ClN4O2/c22-16-6-5-13(10-23)15(9-16)12-25-20(27)18-7-8-26(18)21(28)19-17-4-2-1-3-14(17)11-24-19/h1-6,9,18-19,24H,7-8,10-12,23H2,(H,25,27)/t18-,19?/s2
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2.5n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM230664
PNG
(US9340530, 2)
Show SMILES C[C@H]1OC(=O)C2CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)C12 |r|
Show InChI InChI=1/C23H22F3NO2/c1-13-19(21-14(2)29-22(28)20(21)11-23(13,25)26)9-8-18-7-6-16(12-27-18)15-4-3-5-17(24)10-15/h3-10,12-14,19-21H,11H2,1-2H3/b9-8+/t13-,14+,19-,20?,21?/s2
PDB

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3n/an/an/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Thrombin receptor antagonists were screened using a modification of the thrombin receptor radioligand binding assay of Ahn et al. (Ahn et al., Mol. P...


US Patent US9340530 (2016)


BindingDB Entry DOI: 10.7270/Q2K35SJH
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM230675
PNG
(US9340530, 13)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)C12)C(=O)NCCO |r|
Show InChI InChI=1/C26H27F3N2O4/c1-15-21(9-8-20-7-6-18(13-31-20)17-4-3-5-19(27)12-17)22-16(2)35-24(34)25(22,14-26(15,28)29)23(33)30-10-11-32/h3-9,12-13,15-16,21-22,32H,10-11,14H2,1-2H3,(H,30,33)/b9-8+/t15-,16+,21-,22?,25+/s2
PDB

KEGG

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3n/an/an/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Thrombin receptor antagonists were screened using a modification of the thrombin receptor radioligand binding assay of Ahn et al. (Ahn et al., Mol. P...


US Patent US9340530 (2016)


BindingDB Entry DOI: 10.7270/Q2K35SJH
More data for this
Ligand-Target Pair
Proteinase-activated receptor 1


(Homo sapiens (Human))
BDBM230672
PNG
(US9340530, 10)
Show SMILES C[C@H]1OC(=O)[C@]2(O)CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)C12 |r|
Show InChI InChI=1/C23H22F3NO3/c1-13-19(20-14(2)30-21(28)22(20,29)12-23(13,25)26)9-8-18-7-6-16(11-27-18)15-4-3-5-17(24)10-15/h3-11,13-14,19-20,29H,12H2,1-2H3/b9-8+/t13-,14+,19-,20?,22-/s2
PDB

KEGG

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3n/an/an/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Thrombin receptor antagonists were screened using a modification of the thrombin receptor radioligand binding assay of Ahn et al. (Ahn et al., Mol. P...


US Patent US9340530 (2016)


BindingDB Entry DOI: 10.7270/Q2K35SJH
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253013
PNG
(US9469608, 39-10b)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)[C@@H]1NS(=O)(=O)c2ccccc12 |r|
Show InChI InChI=1/C21H23ClN4O4S/c22-15-8-7-13(11-23)14(10-15)12-24-20(27)17-5-3-9-26(17)21(28)19-16-4-1-2-6-18(16)31(29,30)25-19/h1-2,4,6-8,10,17,19,25H,3,5,9,11-12,23H2,(H,24,27)/t17?,19-/s2
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3.40n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253012
PNG
(US9469608, 39-10a)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)[C@H]1NS(=O)(=O)c2ccccc12 |r|
Show InChI InChI=1/C21H23ClN4O4S/c22-15-8-7-13(11-23)14(10-15)12-24-20(27)17-5-3-9-26(17)21(28)19-16-4-1-2-6-18(16)31(29,30)25-19/h1-2,4,6-8,10,17,19,25H,3,5,9,11-12,23H2,(H,24,27)/t17?,19-/s2
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3.40n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252985
PNG
(US9469608, 13-10)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(c[nH]1)-c1ccncc1 |r|
Show InChI InChI=1/C23H24ClN5O2/c24-19-4-3-16(12-25)17(10-19)14-28-22(30)21-2-1-9-29(21)23(31)20-11-18(13-27-20)15-5-7-26-8-6-15/h3-8,10-11,13,21,27H,1-2,9,12,14,25H2,(H,28,30)/t21-/s2
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3.40n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253004
PNG
(US9469608, 32-7)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCCc2cccnc12 |r|
Show InChI InChI=1/C23H27ClN4O3/c24-18-8-7-16(13-25)17(12-18)14-27-21(29)19-6-3-11-28(19)22(30)23(31)9-1-4-15-5-2-10-26-20(15)23/h2,5,7-8,10,12,19,31H,1,3-4,6,9,11,13-14,25H2,(H,27,29)/t19-,23?/s2
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3.90n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253003
PNG
(US9469608, 31-7)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCCc2cnccc12 |r|
Show InChI InChI=1/C23H27ClN4O3/c24-18-6-5-15(12-25)17(11-18)14-27-21(29)20-4-2-10-28(20)22(30)23(31)8-1-3-16-13-26-9-7-19(16)23/h5-7,9,11,13,20,31H,1-4,8,10,12,14,25H2,(H,27,29)/t20-,23?/s2
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4.80n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252990
PNG
(US9469608, 20-8)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCc2cccnc12 |r|
Show InChI InChI=1/C22H25ClN4O3/c23-17-6-5-15(12-24)16(11-17)13-26-20(28)18-4-2-10-27(18)21(29)22(30)8-7-14-3-1-9-25-19(14)22/h1,3,5-6,9,11,18,30H,2,4,7-8,10,12-13,24H2,(H,26,28)/t18-,22?/s2
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7.70n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252995
PNG
(US9469608, 24-8)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1COc2ccccc12 |r|
Show InChI InChI=1/C22H24ClN3O3/c23-16-8-7-14(11-24)15(10-16)12-25-21(27)19-5-3-9-26(19)22(28)18-13-29-20-6-2-1-4-17(18)20/h1-2,4,6-8,10,18-19H,3,5,9,11-13,24H2,(H,25,27)/t18?,19-/s2
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9.20n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252984
PNG
(US9469608, 11-2)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(c[nH]1)C(O)c1ccccn1 |r|
Show InChI InChI=1/C24H26ClN5O3/c25-18-7-6-15(12-26)16(10-18)13-29-23(32)21-5-3-9-30(21)24(33)20-11-17(14-28-20)22(31)19-4-1-2-8-27-19/h1-2,4,6-8,10-11,14,21-22,28,31H,3,5,9,12-13,26H2,(H,29,32)/t21-,22?/s2
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9.70n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253002
PNG
(US9469608, 30-6)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCCc2ncccc12 |r|
Show InChI InChI=1/C23H27ClN4O3/c24-17-8-7-15(13-25)16(12-17)14-27-21(29)20-6-3-11-28(20)22(30)23(31)9-1-5-19-18(23)4-2-10-26-19/h2,4,7-8,10,12,20,31H,1,3,5-6,9,11,13-14,25H2,(H,27,29)/t20-,23?/s2
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11n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252982
PNG
(US9469608, 9-2)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(c[nH]1)C(O)c1cccnc1 |r|
Show InChI InChI=1/C24H26ClN5O3/c25-19-6-5-15(11-26)17(9-19)13-29-23(32)21-4-2-8-30(21)24(33)20-10-18(14-28-20)22(31)16-3-1-7-27-12-16/h1,3,5-7,9-10,12,14,21-22,28,31H,2,4,8,11,13,26H2,(H,29,32)/t21-,22?/s2
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13n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252991
PNG
(US9469608, 21-6)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1OCc2ccccc12 |r|
Show InChI InChI=1/C22H24ClN3O3/c23-17-8-7-14(11-24)16(10-17)12-25-21(27)19-6-3-9-26(19)22(28)20-18-5-2-1-4-15(18)13-29-20/h1-2,4-5,7-8,10,19-20H,3,6,9,11-13,24H2,(H,25,27)/t19-,20?/s2
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15n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252999
PNG
(US9469608, 28-6)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCc2ccncc12 |r|
Show InChI InChI=1/C22H25ClN4O3/c23-17-4-3-15(11-24)16(10-17)12-26-20(28)19-2-1-9-27(19)21(29)22(30)7-5-14-6-8-25-13-18(14)22/h3-4,6,8,10,13,19,30H,1-2,5,7,9,11-12,24H2,(H,26,28)/t19-,22?/s2
PDB

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16n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252980
PNG
(US9469608, 7-1)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(Cc2ccncc2)c[nH]1 |r|
Show InChI InChI=1/C24H26ClN5O2/c25-20-4-3-18(13-26)19(12-20)15-29-23(31)22-2-1-9-30(22)24(32)21-11-17(14-28-21)10-16-5-7-27-8-6-16/h3-8,11-12,14,22,28H,1-2,9-10,13,15,26H2,(H,29,31)/t22-/s2
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17n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252983
PNG
(US9469608, 10-7)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(c[nH]1)C(=O)c1ccccn1 |r|
Show InChI InChI=1/C24H24ClN5O3/c25-18-7-6-15(12-26)16(10-18)13-29-23(32)21-5-3-9-30(21)24(33)20-11-17(14-28-20)22(31)19-4-1-2-8-27-19/h1-2,4,6-8,10-11,14,21,28H,3,5,9,12-13,26H2,(H,29,32)/t21-/s2
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17n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252981
PNG
(US9469608, 8-8)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(c[nH]1)C(=O)c1cccnc1 |r|
Show InChI InChI=1/C24H24ClN5O3/c25-19-6-5-15(11-26)17(9-19)13-29-23(32)21-4-2-8-30(21)24(33)20-10-18(14-28-20)22(31)16-3-1-7-27-12-16/h1,3,5-7,9-10,12,14,21,28H,2,4,8,11,13,26H2,(H,29,32)/t21-/s2
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18n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252998
PNG
(US9469608, 27-9)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCc2cnccc12 |r|
Show InChI InChI=1/C22H25ClN4O3/c23-17-4-3-14(11-24)16(10-17)13-26-20(28)19-2-1-9-27(19)21(29)22(30)7-5-15-12-25-8-6-18(15)22/h3-4,6,8,10,12,19,30H,1-2,5,7,9,11,13,24H2,(H,26,28)/t19-,22?/s2
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20n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252978
PNG
(US9469608, 5-9 | US9469608, 6-2)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(c[nH]1)C(=O)c1ccncc1 |r|
Show InChI InChI=1/C24H24ClN5O3/c25-19-4-3-16(12-26)17(10-19)13-29-23(32)21-2-1-9-30(21)24(33)20-11-18(14-28-20)22(31)15-5-7-27-8-6-15/h3-8,10-11,14,21,28H,1-2,9,12-13,26H2,(H,29,32)/t21-/s2
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21n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252986
PNG
(US9469608, 14-5)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(c[nH]1)-c1cccnc1 |r|
Show InChI InChI=1/C23H24ClN5O2/c24-19-6-5-15(11-25)17(9-19)14-28-22(30)21-4-2-8-29(21)23(31)20-10-18(13-27-20)16-3-1-7-26-12-16/h1,3,5-7,9-10,12-13,21,27H,2,4,8,11,14,25H2,(H,28,30)/t21-/s2
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22n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252987
PNG
(US9469608, 15-8)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(c[nH]1)-c1ccccn1 |r|
Show InChI InChI=1/C23H24ClN5O2/c24-18-7-6-15(12-25)16(10-18)13-28-22(30)21-5-3-9-29(21)23(31)20-11-17(14-27-20)19-4-1-2-8-26-19/h1-2,4,6-8,10-11,14,21,27H,3,5,9,12-13,25H2,(H,28,30)/t21-/s2
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22n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252974
PNG
(US9469608, 1-12)
Show SMILES CC(C)(C)[C@@H](CCO)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN |r|
Show InChI InChI=1/C21H32ClN3O3/c1-21(2,3)17(8-10-26)20(28)25-9-4-5-18(25)19(27)24-13-15-11-16(22)7-6-14(15)12-23/h6-7,11,17-18,26H,4-5,8-10,12-13,23H2,1-3H3,(H,24,27)/t17-,18-/s2
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25n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252977
PNG
(US9469608, 4-5)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1ccc([nH]1)C(F)(F)F |r|
Show InChI InChI=1/C19H20ClF3N4O2/c20-13-4-3-11(9-24)12(8-13)10-25-17(28)15-2-1-7-27(15)18(29)14-5-6-16(26-14)19(21,22)23/h3-6,8,15,26H,1-2,7,9-10,24H2,(H,25,28)/t15-/s2
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27n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253000
PNG
(US9469608, 29-9a)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(N)CCc2cccnc12 |r|
Show InChI InChI=1/C22H26ClN5O2/c23-17-6-5-15(12-24)16(11-17)13-27-20(29)18-4-2-10-28(18)21(30)22(25)8-7-14-3-1-9-26-19(14)22/h1,3,5-6,9,11,18H,2,4,7-8,10,12-13,24-25H2,(H,27,29)/t18-,22?/s2
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30n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253005
PNG
(US9469608, 33-7)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCN1C(=O)C1OCc2ccccc12 |r|
Show InChI InChI=1/C21H22ClN3O3/c22-16-6-5-13(10-23)15(9-16)11-24-20(26)18-7-8-25(18)21(27)19-17-4-2-1-3-14(17)12-28-19/h1-6,9,18-19H,7-8,10-12,23H2,(H,24,26)/t18-,19?/s2
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39n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252976
PNG
(US9469608, 3-5)
Show SMILES CCOC(=O)c1ccc([nH]1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN |r|
Show InChI InChI=1/C21H25ClN4O4/c1-2-30-21(29)17-8-7-16(25-17)20(28)26-9-3-4-18(26)19(27)24-12-14-10-15(22)6-5-13(14)11-23/h5-8,10,18,25H,2-4,9,11-12,23H2,1H3,(H,24,27)/t18-/s2
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47n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252989
PNG
(US9469608, 19-4)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)CCc2ncccc12 |r|
Show InChI InChI=1/C22H25ClN4O3/c23-16-6-5-14(12-24)15(11-16)13-26-20(28)19-4-2-10-27(19)21(29)22(30)8-7-18-17(22)3-1-9-25-18/h1,3,5-6,9,11,19,30H,2,4,7-8,10,12-13,24H2,(H,26,28)/t19-,22?/s2
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49n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252996
PNG
(US9469608, 25-5)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1CNc2ccccc12 |r|
Show InChI InChI=1/C22H25ClN4O2/c23-16-8-7-14(11-24)15(10-16)12-26-21(28)20-6-3-9-27(20)22(29)18-13-25-19-5-2-1-4-17(18)19/h1-2,4-5,7-8,10,18,20,25H,3,6,9,11-13,24H2,(H,26,28)/t18?,20-/s2
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59n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253010
PNG
(US9469608, 37-11b)
Show SMILES CC1(C)C[C@]1(O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN |r|
Show InChI InChI=1/C19H26ClN3O3/c1-18(2)11-19(18,26)17(25)23-7-3-4-15(23)16(24)22-10-13-8-14(20)6-5-12(13)9-21/h5-6,8,15,26H,3-4,7,9-11,21H2,1-2H3,(H,22,24)/t15-,19-/s2
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65n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252993
PNG
(US9469608, 23-4a)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1NCc2ccccc12 |r|
Show InChI InChI=1/C22H25ClN4O2/c23-17-8-7-14(11-24)16(10-17)13-26-21(28)19-6-3-9-27(19)22(29)20-18-5-2-1-4-15(18)12-25-20/h1-2,4-5,7-8,10,19-20,25H,3,6,9,11-13,24H2,(H,26,28)/t19-,20?/s2
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77n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252978
PNG
(US9469608, 5-9 | US9469608, 6-2)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(c[nH]1)C(=O)c1ccncc1 |r|
Show InChI InChI=1/C24H24ClN5O3/c25-19-4-3-16(12-26)17(10-19)13-29-23(32)21-2-1-9-30(21)24(33)20-11-18(14-28-20)22(31)15-5-7-27-8-6-15/h3-8,10-11,14,21,28H,1-2,9,12-13,26H2,(H,29,32)/t21-/s2
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87n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253017
PNG
(US9469608, 45)
Show SMILES Cc1ccc([nH]1)C(=O)N1CCC[C@@]1(C)C(=O)NCc1cc(Cl)ccc1CN |r|
Show InChI InChI=1/C20H25ClN4O2/c1-13-4-7-17(24-13)18(26)25-9-3-8-20(25,2)19(27)23-12-15-10-16(21)6-5-14(15)11-22/h4-7,10,24H,3,8-9,11-12,22H2,1-2H3,(H,23,27)/t20-/s2
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93n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253001
PNG
(US9469608, 29-9b)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(N)CCc2cccnc12 |r|
Show InChI InChI=1/C22H26ClN5O2/c23-17-6-5-15(12-24)16(11-17)13-27-20(29)18-4-2-10-28(18)21(30)22(25)8-7-14-3-1-9-26-19(14)22/h1,3,5-6,9,11,18H,2,4,7-8,10,12-13,24-25H2,(H,27,29)/t18-,22+/s2
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100n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253011
PNG
(US9469608, 38-4)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCO1 |r|
Show InChI InChI=1/C18H24ClN3O3/c19-14-6-5-12(10-20)13(9-14)11-21-17(23)15-3-1-7-22(15)18(24)16-4-2-8-25-16/h5-6,9,15-16H,1-4,7-8,10-11,20H2,(H,21,23)/t15-,16+/s2
PDB

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100n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253016
PNG
(US9469608, 44)
Show SMILES C[C@]1(CCCN1C(=O)c1ccc(Cl)[nH]1)C(=O)NCc1cc(Cl)ccc1CN |r|
Show InChI InChI=1/C19H22Cl2N4O2/c1-19(7-2-8-25(19)17(26)15-5-6-16(21)24-15)18(27)23-11-13-9-14(20)4-3-12(13)10-22/h3-6,9,24H,2,7-8,10-11,22H2,1H3,(H,23,27)/t19-/s2
PDB

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104n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252975
PNG
(US9469608, 2-11)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(c[nH]1)C(F)(F)F |r|
Show InChI InChI=1/C19H20ClF3N4O2/c20-14-4-3-11(8-24)12(6-14)9-26-17(28)16-2-1-5-27(16)18(29)15-7-13(10-25-15)19(21,22)23/h3-4,6-7,10,16,25H,1-2,5,8-9,24H2,(H,26,28)/t16-/s2
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110n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253007
PNG
(US9469608, 35-7)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCN1C(=O)C1CNc2ccccc12 |r|
Show InChI InChI=1/C21H23ClN4O2/c22-15-6-5-13(10-23)14(9-15)11-25-20(27)19-7-8-26(19)21(28)17-12-24-18-4-2-1-3-16(17)18/h1-6,9,17,19,24H,7-8,10-12,23H2,(H,25,27)/t17?,19-/s2
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110n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253014
PNG
(US9469608, 42-3)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1ncccn1 |r|
Show InChI InChI=1/C18H20ClN5O2/c19-14-5-4-12(10-20)13(9-14)11-23-17(25)15-3-1-8-24(15)18(26)16-21-6-2-7-22-16/h2,4-7,9,15H,1,3,8,10-11,20H2,(H,23,25)/t15-/s2
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260n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252997
PNG
(US9469608, 26-12)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCN1C(=O)C1(O)CCc2ncccc12 |r|
Show InChI InChI=1/C21H23ClN4O3/c22-15-4-3-13(11-23)14(10-15)12-25-19(27)18-6-9-26(18)20(28)21(29)7-5-17-16(21)2-1-8-24-17/h1-4,8,10,18,29H,5-7,9,11-12,23H2,(H,25,27)/t18-,21?/s2
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325n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM252992
PNG
(US9469608, 22-10)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1c2ccccc2CS1(=O)=O |r|
Show InChI InChI=1/C22H24ClN3O4S/c23-17-8-7-14(11-24)16(10-17)12-25-21(27)19-6-3-9-26(19)22(28)20-18-5-2-1-4-15(18)13-31(20,29)30/h1-2,4-5,7-8,10,19-20H,3,6,9,11-13,24H2,(H,25,27)/t19-,20?/s2
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400n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253015
PNG
(US9469608, 43)
Show SMILES C[C@]1(CCCN1C(=O)[C@H]1CCC(=O)N1)C(=O)NCc1cc(Cl)ccc1CN |r|
Show InChI InChI=1/C19H25ClN4O3/c1-19(7-2-8-24(19)17(26)15-5-6-16(25)23-15)18(27)22-11-13-9-14(20)4-3-12(13)10-21/h3-4,9,15H,2,5-8,10-11,21H2,1H3,(H,22,27)(H,23,25)/t15-,19+/s2
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526n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50021345
PNG
(CHEMBL3287928)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1nn(cc1Sc1ccc(Cl)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H16ClFN2O2S2/c1-30(27,28)20-12-2-15(3-13-20)22-21(29-19-10-4-16(23)5-11-19)14-26(25-22)18-8-6-17(24)7-9-18/h2-14H,1H3
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637n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]MK-499 from human ERG


ACS Med Chem Lett 5: 717-21 (2014)


Article DOI: 10.1021/ml5001239
BindingDB Entry DOI: 10.7270/Q2JQ12KN
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM253009
PNG
(US9469608, 37-11a)
Show SMILES CC1(C)C[C@@]1(O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN |r|
Show InChI InChI=1/C19H26ClN3O3/c1-18(2)11-19(18,26)17(25)23-7-3-4-15(23)16(24)22-10-13-8-14(20)6-5-12(13)9-21/h5-6,8,15,26H,3-4,7,9-11,21H2,1-2H3,(H,22,24)/t15-,19+/s2
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720n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Relevant in vitro assays are referenced in Morrissette, et al., Bioorg. Med. Chem. Lett. 2004, 14, 4161-4164 and described in Lewis, et al. Thromb. R...


US Patent US9469608 (2016)


BindingDB Entry DOI: 10.7270/Q2F18XNQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50021331
PNG
(CHEMBL3287930)
Show SMILES CC(C)(O)c1cnc(cn1)-c1nn(cc1Sc1ccc(Cl)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H18ClFN4OS/c1-22(2,29)20-12-25-18(11-26-20)21-19(30-17-9-3-14(23)4-10-17)13-28(27-21)16-7-5-15(24)6-8-16/h3-13,29H,1-2H3
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740n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]MK-499 from human ERG


ACS Med Chem Lett 5: 717-21 (2014)


Article DOI: 10.1021/ml5001239
BindingDB Entry DOI: 10.7270/Q2JQ12KN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50350538
PNG
(CHEMBL1812717)
Show SMILES CC(C)(O)c1ccc(cn1)-c1nc(oc1Sc1ccc(Cl)cn1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H17ClFN3O2S/c1-22(2,28)17-9-5-14(11-25-17)19-21(30-18-10-6-15(23)12-26-18)29-20(27-19)13-3-7-16(24)8-4-13/h3-12,28H,1-2H3
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1.25E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]MK-499 from human ERG


ACS Med Chem Lett 5: 717-21 (2014)


Article DOI: 10.1021/ml5001239
BindingDB Entry DOI: 10.7270/Q2JQ12KN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50021346
PNG
(CHEMBL3287926)
Show SMILES Clc1ccc(Sc2c[nH]nc2-c2ccc3OCCOc3c2)cc1
Show InChI InChI=1S/C17H13ClN2O2S/c18-12-2-4-13(5-3-12)23-16-10-19-20-17(16)11-1-6-14-15(9-11)22-8-7-21-14/h1-6,9-10H,7-8H2,(H,19,20)
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1.54E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]MK-499 from human ERG


ACS Med Chem Lett 5: 717-21 (2014)


Article DOI: 10.1021/ml5001239
BindingDB Entry DOI: 10.7270/Q2JQ12KN
More data for this
Ligand-Target Pair
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