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Compile Data Set for Download or QSAR

Found 34 hits Enz. Inhib. hit(s) with all data for entry = 248   
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
Serine/threonine-protein kinase MARK2


(Homo sapiens (Human))		BDBM247036
PNG
((1R,3aR, 6S,7R,7aS)- 5,5-difluoro- 7-((E)-2-(5- (3...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3C)[C@H]12)C(N)=O |r|
Show InChI InChI=1S/C25H25F3N2O3/c1-13-18(5-4-6-20(13)26)16-7-8-17(30-11-16)9-10-19-14(2)25(27,28)12-24(22(29)31)21(19)15(3)33-23(24)32/h4-11,14-15,19,21H,12H2,1-3H3,(H2,29,31)/b10-9+/t14-,15+,19-,21-,24+/m0/s1
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n/an/a 1.37n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay measures the potency of the inventive compounds as PAR-1 receptor antagonists.Frozen HEK 293 Cells were plated in 384-well PDL coated plat...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MARK2


(Homo sapiens (Human))		BDBM247038
PNG
(2-((1R,3aR, 6S,7R,7aS)-5,5- difluoro-7- ((E)-2-(5-...)
Show SMILES C[C@H]1OC(=O)[C@]2(CC(N)=O)CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@H]12 |r|
Show InChI InChI=1S/C25H25F3N2O3/c1-14-20(9-8-19-7-6-17(12-30-19)16-4-3-5-18(26)10-16)22-15(2)33-23(32)24(22,11-21(29)31)13-25(14,27)28/h3-10,12,14-15,20,22H,11,13H2,1-2H3,(H2,29,31)/b9-8+/t14-,15+,20-,22-,24+/m0/s1
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n/an/a 2.62n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay measures the potency of the inventive compounds as PAR-1 receptor antagonists.Frozen HEK 293 Cells were plated in 384-well PDL coated plat...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MARK2


(Homo sapiens (Human))		BDBM247035
PNG
((1R,3aR,6S,7R, 7aS)-5,5-difluoro- 7-((E)-2-(5- (2-...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(C)c3F)[C@H]12)C(N)=O |r|
Show InChI InChI=1S/C25H25F3N2O3/c1-13-5-4-6-19(21(13)26)16-7-8-17(30-11-16)9-10-18-14(2)25(27,28)12-24(22(29)31)20(18)15(3)33-23(24)32/h4-11,14-15,18,20H,12H2,1-3H3,(H2,29,31)/b10-9+/t14-,15+,18-,20-,24+/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay measures the potency of the inventive compounds as PAR-1 receptor antagonists.Frozen HEK 293 Cells were plated in 384-well PDL coated plat...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MARK2


(Homo sapiens (Human))		BDBM247039
PNG
(2-((1R,3aR, 6S,7R,7aS)-7- ((E)-2-(5-(2- cyanopheny...)
Show SMILES CC(C(N)=O)[C@@]12CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@@H]1[C@@H](C)OC2=O |r|
Show InChI InChI=1S/C27H27F2N3O3/c1-15-21(11-10-20-9-8-19(13-32-20)22-7-5-4-6-18(22)12-30)23-17(3)35-25(34)26(23,14-27(15,28)29)16(2)24(31)33/h4-11,13,15-17,21,23H,14H2,1-3H3,(H2,31,33)/b11-10+/t15-,16?,17+,21-,23-,26-/m0/s1
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n/an/a 4.07n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay measures the potency of the inventive compounds as PAR-1 receptor antagonists.Frozen HEK 293 Cells were plated in 384-well PDL coated plat...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MARK2


(Homo sapiens (Human))		BDBM247047
PNG
((S and R)-2- ((1R,3aR,6S, 7R,7aS)-7- ((E)-2-(5-(2-...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12)C(O)C(N)=O |r|
Show InChI InChI=1S/C26H25F2N3O4/c1-14-19(10-9-18-8-7-17(12-31-18)20-6-4-3-5-16(20)11-29)21-15(2)35-24(34)25(21,13-26(14,27)28)22(32)23(30)33/h3-10,12,14-15,19,21-22,32H,13H2,1-2H3,(H2,30,33)/b10-9+/t14-,15+,19-,21-,22?,25+/m0/s1
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n/an/a 4.41n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay measures the potency of the inventive compounds as PAR-1 receptor antagonists.Frozen HEK 293 Cells were plated in 384-well PDL coated plat...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MARK2


(Homo sapiens (Human))		BDBM247039
PNG
(2-((1R,3aR, 6S,7R,7aS)-7- ((E)-2-(5-(2- cyanopheny...)
Show SMILES CC(C(N)=O)[C@@]12CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@@H]1[C@@H](C)OC2=O |r|
Show InChI InChI=1S/C27H27F2N3O3/c1-15-21(11-10-20-9-8-19(13-32-20)22-7-5-4-6-18(22)12-30)23-17(3)35-25(34)26(23,14-27(15,28)29)16(2)24(31)33/h4-11,13,15-17,21,23H,14H2,1-3H3,(H2,31,33)/b11-10+/t15-,16?,17+,21-,23-,26-/m0/s1
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n/an/a 4.43n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay measures the potency of the inventive compounds as PAR-1 receptor antagonists.Frozen HEK 293 Cells were plated in 384-well PDL coated plat...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MARK2


(Homo sapiens (Human))		BDBM247044
PNG
(3-((1R,3aR,6S, 7R,7aS)-7 -((E)- 2- (2'-cyano-[...)
Show SMILES C[C@H]1OC(=O)[C@]2(CCC(N)=O)CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccnc3C#N)[C@H]12 |r|
Show InChI InChI=1S/C26H26F2N4O3/c1-15-19(8-7-18-6-5-17(13-32-18)20-4-3-11-31-21(20)12-29)23-16(2)35-24(34)25(23,10-9-22(30)33)14-26(15,27)28/h3-8,11,13,15-16,19,23H,9-10,14H2,1-2H3,(H2,30,33)/b8-7+/t15-,16+,19-,23-,25+/m0/s1
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n/an/a 6.34n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay measures the potency of the inventive compounds as PAR-1 receptor antagonists.Frozen HEK 293 Cells were plated in 384-well PDL coated plat...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MARK2


(Homo sapiens (Human))		BDBM247037
PNG
((1R,3aR,6S,7R, 7aS)-7-((E)-2-(5- (2-cyanophenyl)- ...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(c(C)n3)-c3ccccc3C#N)[C@H]12)C(N)=O |r|
Show InChI InChI=1S/C26H25F2N3O3/c1-14-19(22-16(3)34-24(33)25(22,23(30)32)13-26(14,27)28)10-8-18-9-11-20(15(2)31-18)21-7-5-4-6-17(21)12-29/h4-11,14,16,19,22H,13H2,1-3H3,(H2,30,32)/b10-8+/t14-,16+,19-,22-,25+/m0/s1
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n/an/a 6.92n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay measures the potency of the inventive compounds as PAR-1 receptor antagonists.Frozen HEK 293 Cells were plated in 384-well PDL coated plat...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MARK2


(Homo sapiens (Human))		BDBM247042
PNG
(1R,3aR,6S, 7R,7aS)-7-((E)-2- (2'-cyano-[3,3...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccnc3C#N)[C@H]12)C(N)=O |r|
Show InChI InChI=1S/C24H22F2N4O3/c1-13-17(20-14(2)33-22(32)23(20,21(28)31)12-24(13,25)26)8-7-16-6-5-15(11-30-16)18-4-3-9-29-19(18)10-27/h3-9,11,13-14,17,20H,12H2,1-2H3,(H2,28,31)/b8-7+/t13-,14+,17-,20-,23+/m0/s1
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n/an/a 9.68n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay measures the potency of the inventive compounds as PAR-1 receptor antagonists.Frozen HEK 293 Cells were plated in 384-well PDL coated plat...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MARK2


(Homo sapiens (Human))		BDBM247039
PNG
(2-((1R,3aR, 6S,7R,7aS)-7- ((E)-2-(5-(2- cyanopheny...)
Show SMILES CC(C(N)=O)[C@@]12CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@@H]1[C@@H](C)OC2=O |r|
Show InChI InChI=1S/C27H27F2N3O3/c1-15-21(11-10-20-9-8-19(13-32-20)22-7-5-4-6-18(22)12-30)23-17(3)35-25(34)26(23,14-27(15,28)29)16(2)24(31)33/h4-11,13,15-17,21,23H,14H2,1-3H3,(H2,31,33)/b11-10+/t15-,16?,17+,21-,23-,26-/m0/s1
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n/an/a 11.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay measures the potency of the inventive compounds as PAR-1 receptor antagonists.Frozen HEK 293 Cells were plated in 384-well PDL coated plat...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MARK2


(Homo sapiens (Human))		BDBM247043
PNG
(1-((1R,3aS,6S, 7R,7aS)-5,5- difluoro-7- ((E)-2-(5-...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@H]12)N1CC(C1)C(N)=O |r|
Show InChI InChI=1S/C27H28F3N3O3/c1-15-22(9-8-21-7-6-18(11-32-21)17-4-3-5-20(28)10-17)23-16(2)36-25(35)26(23,14-27(15,29)30)33-12-19(13-33)24(31)34/h3-11,15-16,19,22-23H,12-14H2,1-2H3,(H2,31,34)/b9-8+/t15-,16+,22-,23-,26-/m0/s1
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n/an/a 13.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay measures the potency of the inventive compounds as PAR-1 receptor antagonists.Frozen HEK 293 Cells were plated in 384-well PDL coated plat...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MARK2


(Homo sapiens (Human))		BDBM247046
PNG
(2-((1R,3aR,6S, 7R,7aS)-7-((E)- 2- (2'-cyano-[3...)
Show SMILES C[C@H]1OC(=O)[C@]2(CC(N)=O)CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccnc3C#N)[C@H]12 |r|
Show InChI InChI=1S/C25H24F2N4O3/c1-14-18(22-15(2)34-23(33)24(22,10-21(29)32)13-25(14,26)27)8-7-17-6-5-16(12-31-17)19-4-3-9-30-20(19)11-28/h3-9,12,14-15,18,22H,10,13H2,1-2H3,(H2,29,32)/b8-7+/t14-,15+,18-,22-,24+/m0/s1
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n/an/a 21.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay measures the potency of the inventive compounds as PAR-1 receptor antagonists.Frozen HEK 293 Cells were plated in 384-well PDL coated plat...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MARK2


(Homo sapiens (Human))		BDBM247045
PNG
(2-((1R,3aR,6S, 7R,7aS)-5,5- difluoro-7- ((E)-2-(2&...)
Show SMILES COc1ncccc1-c1ccc(\C=C\[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@]3(CC(N)=O)CC(F)(F)[C@H]2C)nc1 |r|
Show InChI InChI=1S/C25H27F2N3O4/c1-14-18(21-15(2)34-23(32)24(21,11-20(28)31)13-25(14,26)27)9-8-17-7-6-16(12-30-17)19-5-4-10-29-22(19)33-3/h4-10,12,14-15,18,21H,11,13H2,1-3H3,(H2,28,31)/b9-8+/t14-,15+,18-,21-,24+/m0/s1
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n/an/a 104n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay measures the potency of the inventive compounds as PAR-1 receptor antagonists.Frozen HEK 293 Cells were plated in 384-well PDL coated plat...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247043
PNG
(1-((1R,3aS,6S, 7R,7aS)-5,5- difluoro-7- ((E)-2-(5-...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@H]12)N1CC(C1)C(N)=O |r|
Show InChI InChI=1S/C27H28F3N3O3/c1-15-22(9-8-21-7-6-18(11-32-21)17-4-3-5-20(28)10-17)23-16(2)36-25(35)26(23,14-27(15,29)30)33-12-19(13-33)24(31)34/h3-11,15-16,19,22-23H,12-14H2,1-2H3,(H2,31,34)/b9-8+/t15-,16+,22-,23-,26-/m0/s1
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n/an/a 3.00E+3n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247036
PNG
((1R,3aR, 6S,7R,7aS)- 5,5-difluoro- 7-((E)-2-(5- (3...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3C)[C@H]12)C(N)=O |r|
Show InChI InChI=1S/C25H25F3N2O3/c1-13-18(5-4-6-20(13)26)16-7-8-17(30-11-16)9-10-19-14(2)25(27,28)12-24(22(29)31)21(19)15(3)33-23(24)32/h4-11,14-15,19,21H,12H2,1-3H3,(H2,29,31)/b10-9+/t14-,15+,19-,21-,24+/m0/s1
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n/an/a 1.20E+4n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247035
PNG
((1R,3aR,6S,7R, 7aS)-5,5-difluoro- 7-((E)-2-(5- (2-...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(C)c3F)[C@H]12)C(N)=O |r|
Show InChI InChI=1S/C25H25F3N2O3/c1-13-5-4-6-19(21(13)26)16-7-8-17(30-11-16)9-10-18-14(2)25(27,28)12-24(22(29)31)20(18)15(3)33-23(24)32/h4-11,14-15,18,20H,12H2,1-3H3,(H2,29,31)/b10-9+/t14-,15+,18-,20-,24+/m0/s1
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n/an/a 1.30E+4n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247052
PNG
(US9701669, 14)
Show SMILES C[C@H]1OC(=O)[C@]2(CCC(N)=O)CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12 |r|
Show InChI InChI=1S/C27H27F2N3O3/c1-16-21(10-9-20-8-7-19(14-32-20)22-6-4-3-5-18(22)13-30)24-17(2)35-25(34)26(24,12-11-23(31)33)15-27(16,28)29/h3-10,14,16-17,21,24H,11-12,15H2,1-2H3,(H2,31,33)/b10-9+/t16-,17+,21-,24-,26+/m0/s1
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n/an/a 1.44E+4n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247050
PNG
(US9701669, 10)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc4OC(F)(F)Oc34)[C@H]12)C(N)=O |r|
Show InChI InChI=1S/C25H22F4N2O5/c1-12-16(19-13(2)34-22(33)23(19,21(30)32)11-24(12,26)27)9-8-15-7-6-14(10-31-15)17-4-3-5-18-20(17)36-25(28,29)35-18/h3-10,12-13,16,19H,11H2,1-2H3,(H2,30,32)/b9-8+/t12-,13+,16-,19-,23+/m0/s1
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n/an/a 1.54E+4n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247051
PNG
(US9701669, 12)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12)N1CC(C1)C(N)=O |r|
Show InChI InChI=1S/C28H28F2N4O3/c1-16-22(10-9-21-8-7-19(12-33-21)23-6-4-3-5-18(23)11-31)24-17(2)37-26(36)27(24,15-28(16,29)30)34-13-20(14-34)25(32)35/h3-10,12,16-17,20,22,24H,13-15H2,1-2H3,(H2,32,35)/b10-9+/t16-,17+,22-,24-,27-/m0/s1
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n/an/a 1.63E+4n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247038
PNG
(2-((1R,3aR, 6S,7R,7aS)-5,5- difluoro-7- ((E)-2-(5-...)
Show SMILES C[C@H]1OC(=O)[C@]2(CC(N)=O)CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@H]12 |r|
Show InChI InChI=1S/C25H25F3N2O3/c1-14-20(9-8-19-7-6-17(12-30-19)16-4-3-5-18(26)10-16)22-15(2)33-23(32)24(22,11-21(29)31)13-25(14,27)28/h3-10,12,14-15,20,22H,11,13H2,1-2H3,(H2,29,31)/b9-8+/t14-,15+,20-,22-,24+/m0/s1
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n/an/a 2.04E+4n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247046
PNG
(2-((1R,3aR,6S, 7R,7aS)-7-((E)- 2- (2'-cyano-[3...)
Show SMILES C[C@H]1OC(=O)[C@]2(CC(N)=O)CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccnc3C#N)[C@H]12 |r|
Show InChI InChI=1S/C25H24F2N4O3/c1-14-18(22-15(2)34-23(33)24(22,10-21(29)32)13-25(14,26)27)8-7-17-6-5-16(12-31-17)19-4-3-9-30-20(19)11-28/h3-9,12,14-15,18,22H,10,13H2,1-2H3,(H2,29,32)/b8-7+/t14-,15+,18-,22-,24+/m0/s1
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n/an/a 2.19E+4n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247055
PNG
(US9701669, 21)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12)C(C)(C)C(N)=O |r|
Show InChI InChI=1S/C28H29F2N3O3/c1-16-21(12-11-20-10-9-19(14-33-20)22-8-6-5-7-18(22)13-31)23-17(2)36-25(35)27(23,15-28(16,29)30)26(3,4)24(32)34/h5-12,14,16-17,21,23H,15H2,1-4H3,(H2,32,34)/b12-11+/t16-,17+,21-,23-,27-/m0/s1
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n/an/a 2.34E+4n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247045
PNG
(2-((1R,3aR,6S, 7R,7aS)-5,5- difluoro-7- ((E)-2-(2&...)
Show SMILES COc1ncccc1-c1ccc(\C=C\[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@]3(CC(N)=O)CC(F)(F)[C@H]2C)nc1 |r|
Show InChI InChI=1S/C25H27F2N3O4/c1-14-18(21-15(2)34-23(32)24(21,11-20(28)31)13-25(14,26)27)9-8-17-7-6-16(12-30-17)19-5-4-10-29-22(19)33-3/h4-10,12,14-15,18,21H,11,13H2,1-3H3,(H2,28,31)/b9-8+/t14-,15+,18-,21-,24+/m0/s1
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n/an/a 2.59E+4n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247039
PNG
(2-((1R,3aR, 6S,7R,7aS)-7- ((E)-2-(5-(2- cyanopheny...)
Show SMILES CC(C(N)=O)[C@@]12CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@@H]1[C@@H](C)OC2=O |r|
Show InChI InChI=1S/C27H27F2N3O3/c1-15-21(11-10-20-9-8-19(13-32-20)22-7-5-4-6-18(22)12-30)23-17(3)35-25(34)26(23,14-27(15,28)29)16(2)24(31)33/h4-11,13,15-17,21,23H,14H2,1-3H3,(H2,31,33)/b11-10+/t15-,16?,17+,21-,23-,26-/m0/s1
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n/an/a 2.63E+4n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247039
PNG
(2-((1R,3aR, 6S,7R,7aS)-7- ((E)-2-(5-(2- cyanopheny...)
Show SMILES CC(C(N)=O)[C@@]12CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@@H]1[C@@H](C)OC2=O |r|
Show InChI InChI=1S/C27H27F2N3O3/c1-15-21(11-10-20-9-8-19(13-32-20)22-7-5-4-6-18(22)12-30)23-17(3)35-25(34)26(23,14-27(15,28)29)16(2)24(31)33/h4-11,13,15-17,21,23H,14H2,1-3H3,(H2,31,33)/b11-10+/t15-,16?,17+,21-,23-,26-/m0/s1
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n/an/a 3.91E+4n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247048
PNG
(US9701669, 1)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12)C(N)=O |r|
Show InChI InChI=1S/C25H23F2N3O3/c1-14-19(21-15(2)33-23(32)24(21,22(29)31)13-25(14,26)27)10-9-18-8-7-17(12-30-18)20-6-4-3-5-16(20)11-28/h3-10,12,14-15,19,21H,13H2,1-2H3,(H2,29,31)/b10-9+/t14-,15+,19-,21-,24+/m0/s1
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n/an/a 4.39E+4n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247053
PNG
(US9701669, 18)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12)NCC(N)=O |r|
Show InChI InChI=1S/C26H26F2N4O3/c1-15-20(10-9-19-8-7-18(12-31-19)21-6-4-3-5-17(21)11-29)23-16(2)35-24(34)25(23,14-26(15,27)28)32-13-22(30)33/h3-10,12,15-16,20,23,32H,13-14H2,1-2H3,(H2,30,33)/b10-9+/t15-,16+,20-,23-,25-/m0/s1
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n/an/a 4.68E+4n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247054
PNG
(US9701669, 19)
Show SMILES COC(C(N)=O)[C@@]12CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@@H]1[C@@H](C)OC2=O |r|
Show InChI InChI=1S/C27H27F2N3O4/c1-15-20(11-10-19-9-8-18(13-32-19)21-7-5-4-6-17(21)12-30)22-16(2)36-25(34)26(22,14-27(15,28)29)23(35-3)24(31)33/h4-11,13,15-16,20,22-23H,14H2,1-3H3,(H2,31,33)/b11-10+/t15-,16+,20-,22-,23?,26+/m0/s1
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n/an/a 4.77E+4n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247039
PNG
(2-((1R,3aR, 6S,7R,7aS)-7- ((E)-2-(5-(2- cyanopheny...)
Show SMILES CC(C(N)=O)[C@@]12CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@@H]1[C@@H](C)OC2=O |r|
Show InChI InChI=1S/C27H27F2N3O3/c1-15-21(11-10-20-9-8-19(13-32-20)22-7-5-4-6-18(22)12-30)23-17(3)35-25(34)26(23,14-27(15,28)29)16(2)24(31)33/h4-11,13,15-17,21,23H,14H2,1-3H3,(H2,31,33)/b11-10+/t15-,16?,17+,21-,23-,26-/m0/s1
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n/an/a 5.97E+4n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247047
PNG
((S and R)-2- ((1R,3aR,6S, 7R,7aS)-7- ((E)-2-(5-(2-...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12)C(O)C(N)=O |r|
Show InChI InChI=1S/C26H25F2N3O4/c1-14-19(10-9-18-8-7-17(12-31-18)20-6-4-3-5-16(20)11-29)21-15(2)35-24(34)25(21,13-26(14,27)28)22(32)23(30)33/h3-10,12,14-15,19,21-22,32H,13H2,1-2H3,(H2,30,33)/b10-9+/t14-,15+,19-,21-,22?,25+/m0/s1
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n/an/a 6.00E+4n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247044
PNG
(3-((1R,3aR,6S, 7R,7aS)-7 -((E)- 2- (2'-cyano-[...)
Show SMILES C[C@H]1OC(=O)[C@]2(CCC(N)=O)CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccnc3C#N)[C@H]12 |r|
Show InChI InChI=1S/C26H26F2N4O3/c1-15-19(8-7-18-6-5-17(13-32-18)20-4-3-11-31-21(20)12-29)23-16(2)35-24(34)25(23,10-9-22(30)33)14-26(15,27)28/h3-8,11,13,15-16,19,23H,9-10,14H2,1-2H3,(H2,30,33)/b8-7+/t15-,16+,19-,23-,25+/m0/s1
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n/an/a 6.00E+4n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247042
PNG
(1R,3aR,6S, 7R,7aS)-7-((E)-2- (2'-cyano-[3,3...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3cccnc3C#N)[C@H]12)C(N)=O |r|
Show InChI InChI=1S/C24H22F2N4O3/c1-13-17(20-14(2)33-22(32)23(20,21(28)31)12-24(13,25)26)8-7-16-6-5-15(11-30-16)18-4-3-9-29-19(18)10-27/h3-9,11,13-14,17,20H,12H2,1-2H3,(H2,28,31)/b8-7+/t13-,14+,17-,20-,23+/m0/s1
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n/an/a 6.00E+4n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247049
PNG
(US9701669, 5)
Show SMILES C[C@H]1OC(=O)[C@]2(CC(N)=O)CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@H]12 |r|
Show InChI InChI=1S/C26H25F2N3O3/c1-15-20(23-16(2)34-24(33)25(23,11-22(30)32)14-26(15,27)28)10-9-19-8-7-18(13-31-19)21-6-4-3-5-17(21)12-29/h3-10,13,15-16,20,23H,11,14H2,1-2H3,(H2,30,32)/b10-9+/t15-,16+,20-,23-,25+/m0/s1
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PC cid
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US Patent
n/an/a 6.00E+4n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM247037
PNG
((1R,3aR,6S,7R, 7aS)-7-((E)-2-(5- (2-cyanophenyl)- ...)
Show SMILES C[C@H]1OC(=O)[C@@]2(CC(F)(F)[C@@H](C)[C@H](\C=C\c3ccc(c(C)n3)-c3ccccc3C#N)[C@H]12)C(N)=O |r|
Show InChI InChI=1S/C26H25F2N3O3/c1-14-19(22-16(3)34-24(33)25(22,23(30)32)13-26(14,27)28)10-8-18-9-11-20(15(2)31-18)21-7-5-4-6-17(21)12-29/h4-11,14,16,19,22H,13H2,1-3H3,(H2,30,32)/b10-8+/t14-,16+,19-,22-,25+/m0/s1
PDB
MMDB

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UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 6.00E+4n/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Drug cardiac arrhythmia is an important safety concern for pharmaceutical development and health regulatory authorities. Blockade of heterologously-e...

US Patent US9701669 (2017)


BindingDB Entry DOI: 10.7270/Q2PC34DS
More data for this
Ligand-Target Pair