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Compile Data Set for Download or QSAR

Found 819 hits with Last Name = 'brockunier' and Initial = 'll'   
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))		BDBM345099
PNG
(4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1F
Show InChI InChI=1S/C25H20ClFN6O4/c26-16-4-8-22(32-13-28-30-31-32)19(10-16)15-3-7-23(33(37)12-15)20(9-14-1-2-14)24(34)29-17-5-6-18(25(35)36)21(27)11-17/h3-8,10-14,20H,1-2,9H2,(H,29,34)(H,35,36)
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n/an/a 0.0700n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM345082
PNG
(4-{[(2R)-2-{5-[5-chloro-2- (1H-tetrazol-1-yl)pheny...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1 |r|
Show InChI InChI=1S/C25H21ClN6O4/c26-18-6-10-22(31-14-27-29-30-31)20(12-18)17-5-9-23(32(36)13-17)21(11-15-1-2-15)24(33)28-19-7-3-16(4-8-19)25(34)35/h3-10,12-15,21H,1-2,11H2,(H,28,33)(H,34,35)/t21-/m1/s1
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n/an/a 0.140n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM345057
PNG
(4-{[(2R)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1 |r|
Show InChI InChI=1S/C28H21ClN6O4/c29-21-9-13-25(34-17-30-32-33-34)23(15-21)20-8-12-26(35(39)16-20)24(14-18-4-2-1-3-5-18)27(36)31-22-10-6-19(7-11-22)28(37)38/h1-13,15-17,24H,14H2,(H,31,36)(H,37,38)/t24-/m1/s1
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n/an/a 0.160n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50371255
PNG
(CHEMBL1203953)
Show SMILES N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C23H20F7N5O/c24-14-3-1-12(2-4-14)7-19-21-32-33-22(23(28,29)30)35(21)6-5-34(19)20(36)10-15(31)8-13-9-17(26)18(27)11-16(13)25/h1-4,9,11,15,19H,5-8,10,31H2/t15-,19-/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4

J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM345105
PNG
(4-[(2-{5-[3-chloro-2- fluoro-6-(1H-tetrazol-1- yl)...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C25H20ClFN6O4/c26-19-8-10-21(32-13-28-30-31-32)22(23(19)27)16-5-9-20(33(37)12-16)18(11-14-1-2-14)24(34)29-17-6-3-15(4-7-17)25(35)36/h3-10,12-14,18H,1-2,11H2,(H,29,34)(H,35,36)
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n/an/a 0.190n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM345061
PNG
(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1- oxi...)
Show SMILES Clc1ccc(c(c1)-c1ccc([nH+]c1)C(Cc1ccccc1)C(=O)Nc1ccc2cn[nH]c2c1)-n1cnnn1
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n/an/a 0.240n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM345063
PNG
(4-{[(2R)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(F)cc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1 |r|
Show InChI InChI=1S/C28H20ClFN6O4/c29-20-6-12-25(35-16-31-33-34-35)23(14-20)19-5-11-26(36(40)15-19)24(13-17-1-7-21(30)8-2-17)27(37)32-22-9-3-18(4-10-22)28(38)39/h1-12,14-16,24H,13H2,(H,32,37)(H,38,39)/t24-/m1/s1
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n/an/a 0.260n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM345078
PNG
(2-(1-((4-Carboxyphenyl)amino)-1-oxo-3-phenylpropan...)
Show SMILES COc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C29H22ClN3O5/c1-38-27-15-26(33(37)17-25(27)23-14-21(30)10-7-20(23)16-31)24(13-18-5-3-2-4-6-18)28(34)32-22-11-8-19(9-12-22)29(35)36/h2-12,14-15,17,24H,13H2,1H3,(H,32,34)(H,35,36)
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n/an/a 0.290n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50232520
PNG
((2R)-4-oxo-4-[3-(trifluoromethyl)-8-[2-(trifluorom...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1C(F)(F)F)Cc1cc(F)c(F)cc1F |w:17.19|
Show InChI InChI=1S/C24H20F9N5O/c25-16-11-18(27)17(26)8-13(16)7-14(34)10-20(39)37-5-6-38-21(35-36-22(38)24(31,32)33)19(37)9-12-3-1-2-4-15(12)23(28,29)30/h1-4,8,11,14,19H,5-7,9-10,34H2/t14-,19?/m1/s1
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n/an/a 0.310n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4

J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50232520
PNG
((2R)-4-oxo-4-[3-(trifluoromethyl)-8-[2-(trifluorom...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1C(F)(F)F)Cc1cc(F)c(F)cc1F |w:17.19|
Show InChI InChI=1S/C24H20F9N5O/c25-16-11-18(27)17(26)8-13(16)7-14(34)10-20(39)37-5-6-38-21(35-36-22(38)24(31,32)33)19(37)9-12-3-1-2-4-15(12)23(28,29)30/h1-4,8,11,14,19H,5-7,9-10,34H2/t14-,19?/m1/s1
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n/an/a 0.310n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4

J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50232506
PNG
(2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butano...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F |w:17.17,18.20|
Show InChI InChI=1S/C23H20F7N5O2/c24-13-3-1-11(2-4-13)20(37)19-21-32-33-22(23(28,29)30)35(21)6-5-34(19)18(36)9-14(31)7-12-8-16(26)17(27)10-15(12)25/h1-4,8,10,14,19-20,37H,5-7,9,31H2/t14-,19?,20?/m1/s1
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n/an/a 0.320n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4

J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50232518
PNG
((2R)-4-oxo-4-[8-(pyridin-2-ylmethyl)-3-(trifluorom...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccn1)Cc1cc(F)c(F)cc1F |w:17.19|
Show InChI InChI=1S/C22H20F6N6O/c23-15-11-17(25)16(24)8-12(15)7-13(29)9-19(35)33-5-6-34-20(31-32-21(34)22(26,27)28)18(33)10-14-3-1-2-4-30-14/h1-4,8,11,13,18H,5-7,9-10,29H2/t13-,18?/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4

J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50232518
PNG
((2R)-4-oxo-4-[8-(pyridin-2-ylmethyl)-3-(trifluorom...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccn1)Cc1cc(F)c(F)cc1F |w:17.19|
Show InChI InChI=1S/C22H20F6N6O/c23-15-11-17(25)16(24)8-12(15)7-13(29)9-19(35)33-5-6-34-20(31-32-21(34)22(26,27)28)18(33)10-14-3-1-2-4-30-14/h1-4,8,11,13,18H,5-7,9-10,29H2/t13-,18?/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4

J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50232503
PNG
((2R)-4-[8-(4-methoxybenzyl)-3-(trifluoromethyl)-5,...)
Show SMILES COc1ccc(CC2N(CCn3c2nnc3C(F)(F)F)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1 |w:7.6|
Show InChI InChI=1S/C24H23F6N5O2/c1-37-16-4-2-13(3-5-16)8-20-22-32-33-23(24(28,29)30)35(22)7-6-34(20)21(36)11-15(31)9-14-10-18(26)19(27)12-17(14)25/h2-5,10,12,15,20H,6-9,11,31H2,1H3/t15-,20?/m1/s1
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n/an/a 0.430n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4

J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50232503
PNG
((2R)-4-[8-(4-methoxybenzyl)-3-(trifluoromethyl)-5,...)
Show SMILES COc1ccc(CC2N(CCn3c2nnc3C(F)(F)F)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1 |w:7.6|
Show InChI InChI=1S/C24H23F6N5O2/c1-37-16-4-2-13(3-5-16)8-20-22-32-33-23(24(28,29)30)35(22)7-6-34(20)21(36)11-15(31)9-14-10-18(26)19(27)12-17(14)25/h2-5,10,12,15,20H,6-9,11,31H2,1H3/t15-,20?/m1/s1
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n/an/a 0.430n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4

J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50232501
PNG
((2R)-4-[8-(2-fluorobenzyl)-3-(trifluoromethyl)-5,6...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1F)Cc1cc(F)c(F)cc1F |w:17.19|
Show InChI InChI=1S/C23H20F7N5O/c24-15-4-2-1-3-12(15)9-19-21-32-33-22(23(28,29)30)35(21)6-5-34(19)20(36)10-14(31)7-13-8-17(26)18(27)11-16(13)25/h1-4,8,11,14,19H,5-7,9-10,31H2/t14-,19?/m1/s1
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n/an/a 0.460n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4

J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50232501
PNG
((2R)-4-[8-(2-fluorobenzyl)-3-(trifluoromethyl)-5,6...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1F)Cc1cc(F)c(F)cc1F |w:17.19|
Show InChI InChI=1S/C23H20F7N5O/c24-15-4-2-1-3-12(15)9-19-21-32-33-22(23(28,29)30)35(21)6-5-34(19)20(36)10-14(31)7-13-8-17(26)18(27)11-16(13)25/h1-4,8,11,14,19H,5-7,9-10,31H2/t14-,19?/m1/s1
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n/an/a 0.460n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4

J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM345103
PNG
(4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...)
Show SMILES Cc1cc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)ccc1C(O)=O
Show InChI InChI=1S/C26H23ClN6O4/c1-15-10-19(6-7-20(15)26(35)36)29-25(34)22(11-16-2-3-16)24-8-4-17(13-33(24)37)21-12-18(27)5-9-23(21)32-14-28-30-31-32/h4-10,12-14,16,22H,2-3,11H2,1H3,(H,29,34)(H,35,36)
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n/an/a 0.460n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50232506
PNG
(2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butano...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F |w:17.17,18.20|
Show InChI InChI=1S/C23H20F7N5O2/c24-13-3-1-11(2-4-13)20(37)19-21-32-33-22(23(28,29)30)35(21)6-5-34(19)18(36)9-14(31)7-12-8-16(26)17(27)10-15(12)25/h1-4,8,10,14,19-20,37H,5-7,9,31H2/t14-,19?,20?/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4

J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50232506
PNG
(2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butano...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F |w:17.17,18.20|
Show InChI InChI=1S/C23H20F7N5O2/c24-13-3-1-11(2-4-13)20(37)19-21-32-33-22(23(28,29)30)35(21)6-5-34(19)18(36)9-14(31)7-12-8-16(26)17(27)10-15(12)25/h1-4,8,10,14,19-20,37H,5-7,9,31H2/t14-,19?,20?/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4

J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM345076
PNG
(4-{[(2R)-2-{5-[5-chloro- 2-(1,3-oxazol-5- yl)pheny...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-c2cnco2)cc1 |r|
Show InChI InChI=1S/C30H22ClN3O5/c31-22-9-12-24(28-16-32-18-39-28)25(15-22)21-8-13-27(34(38)17-21)26(14-19-4-2-1-3-5-19)29(35)33-23-10-6-20(7-11-23)30(36)37/h1-13,15-18,26H,14H2,(H,33,35)(H,36,37)/t26-/m1/s1
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n/an/a 0.520n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50232510
PNG
((2R)-4-[8-benzyl-3-(trifluoromethyl)-5,6-dihydro[1...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F |w:17.19|
Show InChI InChI=1S/C23H21F6N5O/c24-16-12-18(26)17(25)10-14(16)9-15(30)11-20(35)33-6-7-34-21(31-32-22(34)23(27,28)29)19(33)8-13-4-2-1-3-5-13/h1-5,10,12,15,19H,6-9,11,30H2/t15-,19?/m1/s1
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n/an/a 0.660n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4

J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50232510
PNG
((2R)-4-[8-benzyl-3-(trifluoromethyl)-5,6-dihydro[1...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F |w:17.19|
Show InChI InChI=1S/C23H21F6N5O/c24-16-12-18(26)17(25)10-14(16)9-15(30)11-20(35)33-6-7-34-21(31-32-22(34)23(27,28)29)19(33)8-13-4-2-1-3-5-13/h1-5,10,12,15,19H,6-9,11,30H2/t15-,19?/m1/s1
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n/an/a 0.660n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4

J Med Chem 51: 589-602 (2008)


Article DOI: 10.1021/jm070330v
BindingDB Entry DOI: 10.7270/Q2B27W4M
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM345096
PNG
(4-{[2-(5-{5-chloro-2-[4- (difluoromethyl)-1H-1,2,3...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(nn2)C(F)F)cc1
Show InChI InChI=1S/C27H22ClF2N5O4/c28-18-6-10-23(34-14-22(25(29)30)32-33-34)20(12-18)17-5-9-24(35(39)13-17)21(11-15-1-2-15)26(36)31-19-7-3-16(4-8-19)27(37)38/h3-10,12-15,21,25H,1-2,11H2,(H,31,36)(H,37,38)
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n/an/a 0.680n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))		BDBM345078
PNG
(2-(1-((4-Carboxyphenyl)amino)-1-oxo-3-phenylpropan...)
Show SMILES COc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C29H22ClN3O5/c1-38-27-15-26(33(37)17-25(27)23-14-21(30)10-7-20(23)16-31)24(13-18-5-3-2-4-6-18)28(34)32-22-11-8-19(9-12-22)29(35)36/h2-12,14-15,17,24H,13H2,1H3,(H,32,34)(H,35,36)
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n/an/a 0.700n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM345072
PNG
(4-[(2-{5-[5-chloro-2- (1H-tetrazol-1- yl)phenyl]-1...)
Show SMILES OC(=O)C12CCC(CC1)(CC2)NC(=O)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C30H29ClN6O4/c31-22-7-9-25(36-19-32-34-35-36)23(17-22)21-6-8-26(37(41)18-21)24(16-20-4-2-1-3-5-20)27(38)33-30-13-10-29(11-14-30,12-15-30)28(39)40/h1-9,17-19,24H,10-16H2,(H,33,38)(H,39,40)
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n/an/a 0.760n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM204715
PNG
(US9243002, 55)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2C(CO)n3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C33H26F2N4O5S/c1-36-33(41)30-22-13-21(26(38(2)45(3,42)43)15-29(22)44-32(30)17-7-9-18(34)10-8-17)24-12-11-19-28(16-40)39-25-6-4-5-23(35)20(25)14-27(39)31(19)37-24/h4-15,28,40H,16H2,1-3H3,(H,36,41)
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n/an/a 0.971n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM204706
PNG
(US9243002, 50 | US9243002, 51)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2CC(CO)n3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1F
Show InChI InChI=1S/C34H27F3N4O5S/c1-38-34(43)31-23-13-22(28(40(2)47(3,44)45)15-30(23)46-33(31)20-9-8-18(35)12-25(20)37)26-10-7-17-11-19(16-42)41-27-6-4-5-24(36)21(27)14-29(41)32(17)39-26/h4-10,12-15,19,42H,11,16H2,1-3H3,(H,38,43)
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n/an/a 1.15n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))		BDBM345057
PNG
(4-{[(2R)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1 |r|
Show InChI InChI=1S/C28H21ClN6O4/c29-21-9-13-25(34-17-30-32-33-34)23(15-21)20-8-12-26(35(39)16-20)24(14-18-4-2-1-3-5-18)27(36)31-22-10-6-19(7-11-22)28(37)38/h1-13,15-17,24H,14H2,(H,31,36)(H,37,38)/t24-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM204785
PNG
(US9243002, 83 | US9243002, 86)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2ccn3c4cccc(C#N)c4cc3c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C34H24FN5O4S/c1-37-34(41)31-25-15-24(28(39(2)45(3,42)43)17-30(25)44-33(31)20-7-10-22(35)11-8-20)26-12-9-19-13-14-40-27-6-4-5-21(18-36)23(27)16-29(40)32(19)38-26/h4-17H,1-3H3,(H,37,41)
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n/an/a 1.49n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM204721
PNG
(US9243002, 58 | US9243002, 59)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2CC(CS(C)(=O)=O)n3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1F
Show InChI InChI=1S/C35H29F3N4O6S2/c1-39-35(43)32-24-14-23(29(41(2)50(4,46)47)16-31(24)48-34(32)21-10-9-19(36)13-26(21)38)27-11-8-18-12-20(17-49(3,44)45)42-28-7-5-6-25(37)22(28)15-30(42)33(18)40-27/h5-11,13-16,20H,12,17H2,1-4H3,(H,39,43)
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n/an/a 1.52n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM204712
PNG
(US9243002, 52 | US9243002, 53 | US9243002, 54)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2CC(CO)n3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C34H28F2N4O5S/c1-37-34(42)31-24-14-23(28(39(2)46(3,43)44)16-30(24)45-33(31)18-7-10-20(35)11-8-18)26-12-9-19-13-21(17-41)40-27-6-4-5-25(36)22(27)15-29(40)32(19)38-26/h4-12,14-16,21,41H,13,17H2,1-3H3,(H,37,42)
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n/an/a 1.56n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM204721
PNG
(US9243002, 58 | US9243002, 59)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2CC(CS(C)(=O)=O)n3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1F
Show InChI InChI=1S/C35H29F3N4O6S2/c1-39-35(43)32-24-14-23(29(41(2)50(4,46)47)16-31(24)48-34(32)21-10-9-19(36)13-26(21)38)27-11-8-18-12-20(17-49(3,44)45)42-28-7-5-6-25(37)22(28)15-30(42)33(18)40-27/h5-11,13-16,20H,12,17H2,1-4H3,(H,39,43)
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n/an/a 1.71n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM204697
PNG
(US9243002, 48)
Show SMILES CNC(=O)c1n(nc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2CCn3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C32H26F2N6O3S/c1-35-32(41)31-23-15-22(28(38(2)44(3,42)43)17-26(23)37-40(31)20-10-8-19(33)9-11-20)25-12-7-18-13-14-39-27-6-4-5-24(34)21(27)16-29(39)30(18)36-25/h4-12,15-17H,13-14H2,1-3H3,(H,35,41)
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n/an/a 1.72n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM204662
PNG
(US9243002, 43)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1cnc2CCn3c(cc4c(F)cccc34)-c2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C33H26F2N4O4S/c1-36-33(40)31-24-14-21(28(38(2)44(3,41)42)16-30(24)43-32(31)18-7-9-20(34)10-8-18)19-13-23-26(37-17-19)11-12-39-27-6-4-5-25(35)22(27)15-29(23)39/h4-10,13-17H,11-12H2,1-3H3,(H,36,40)
PDB
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US Patent
n/an/a 1.74n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM204669
PNG
(US9243002, 44)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1cnc2CCn3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C32H25F2N5O4S/c1-35-32(40)29-21-13-20(26(38(2)44(3,41)42)15-28(21)43-31(29)17-7-9-18(33)10-8-17)24-16-36-23-11-12-39-25-6-4-5-22(34)19(25)14-27(39)30(23)37-24/h4-10,13-16H,11-12H2,1-3H3,(H,35,40)
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n/an/a 1.76n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM204715
PNG
(US9243002, 55)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2C(CO)n3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C33H26F2N4O5S/c1-36-33(41)30-22-13-21(26(38(2)45(3,42)43)15-29(22)44-32(30)17-7-9-18(34)10-8-17)24-12-11-19-28(16-40)39-25-6-4-5-23(35)20(25)14-27(39)31(19)37-24/h4-15,28,40H,16H2,1-3H3,(H,36,41)
PDB

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n/an/a 1.81n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM204669
PNG
(US9243002, 44)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1cnc2CCn3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C32H25F2N5O4S/c1-35-32(40)29-21-13-20(26(38(2)44(3,41)42)15-28(21)43-31(29)17-7-9-18(33)10-8-17)24-16-36-23-11-12-39-25-6-4-5-22(34)19(25)14-27(39)30(23)37-24/h4-10,13-16H,11-12H2,1-3H3,(H,35,40)
PDB

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n/an/a 1.87n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))		BDBM345061
PNG
(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1- oxi...)
Show SMILES Clc1ccc(c(c1)-c1ccc([nH+]c1)C(Cc1ccccc1)C(=O)Nc1ccc2cn[nH]c2c1)-n1cnnn1
PDB

UniProtKB/SwissProt

antibodypedia
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US Patent
n/an/a 1.90n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM204785
PNG
(US9243002, 83 | US9243002, 86)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2ccn3c4cccc(C#N)c4cc3c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C34H24FN5O4S/c1-37-34(41)31-25-15-24(28(39(2)45(3,42)43)17-30(25)44-33(31)20-7-10-22(35)11-8-20)26-12-9-19-13-14-40-27-6-4-5-21(18-36)23(27)16-29(40)32(19)38-26/h4-17H,1-3H3,(H,37,41)
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n/an/a 1.91n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM204716
PNG
(US9243002, 56 | US9243002, 57)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2CC(CS(C)(=O)=O)n3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C35H30F2N4O6S2/c1-38-35(42)32-25-15-24(29(40(2)49(4,45)46)17-31(25)47-34(32)19-8-11-21(36)12-9-19)27-13-10-20-14-22(18-48(3,43)44)41-28-7-5-6-26(37)23(28)16-30(41)33(20)39-27/h5-13,15-17,22H,14,18H2,1-4H3,(H,38,42)
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n/an/a 2.00n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM204760
PNG
(US9243002, 73 | US9243002, 75)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2CCCn3c(cc4c(cccc34)C#N)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C35H28FN5O4S/c1-38-35(42)32-26-16-25(29(40(2)46(3,43)44)18-31(26)45-34(32)21-9-12-23(36)13-10-21)27-14-11-20-7-5-15-41-28-8-4-6-22(19-37)24(28)17-30(41)33(20)39-27/h4,6,8-14,16-18H,5,7,15H2,1-3H3,(H,38,42)
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n/an/a 2.01n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM204583
PNG
(US9243002, 2)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2CCn3c(cc4c(F)cccc34)-c2n1)-c1ccc(OC(F)F)nc1
Show InChI InChI=1S/C33H26F3N5O5S/c1-37-32(42)29-21-13-20(23-9-7-17-11-12-41-24-6-4-5-22(34)19(24)14-26(41)30(17)39-23)25(40(2)47(3,43)44)15-27(21)45-31(29)18-8-10-28(38-16-18)46-33(35)36/h4-10,13-16,33H,11-12H2,1-3H3,(H,37,42)
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n/an/a 2.09n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM345096
PNG
(4-{[2-(5-{5-chloro-2-[4- (difluoromethyl)-1H-1,2,3...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(nn2)C(F)F)cc1
Show InChI InChI=1S/C27H22ClF2N5O4/c28-18-6-10-23(34-14-22(25(29)30)32-33-34)20(12-18)17-5-9-24(35(39)13-17)21(11-15-1-2-15)26(36)31-19-7-3-16(4-8-19)27(37)38/h3-10,12-15,21,25H,1-2,11H2,(H,31,36)(H,37,38)
PDB
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n/an/a 2.12n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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

US Patent US9783530 (2017)


BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM204801
PNG
(US9243002, 89)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2C(F)Cn3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C33H25F3N4O4S/c1-37-33(41)30-22-13-21(27(39(2)45(3,42)43)15-29(22)44-32(30)17-7-9-18(34)10-8-17)25-12-11-19-24(36)16-40-26-6-4-5-23(35)20(26)14-28(40)31(19)38-25/h4-15,24H,16H2,1-3H3,(H,37,41)
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n/an/a 2.12n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM204677
PNG
(US9243002, 46 | US9243002, 47)
Show SMILES CNC(=O)c1c(nn2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2CCn3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C32H26F2N6O3S/c1-35-32(41)29-26-16-22(28(38(2)44(3,42)43)17-40(26)37-31(29)18-7-10-20(33)11-8-18)24-12-9-19-13-14-39-25-6-4-5-23(34)21(25)15-27(39)30(19)36-24/h4-12,15-17H,13-14H2,1-3H3,(H,35,41)
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n/an/a 2.23n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM204712
PNG
(US9243002, 52 | US9243002, 53 | US9243002, 54)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2CC(CO)n3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C34H28F2N4O5S/c1-37-34(42)31-24-14-23(28(39(2)46(3,43)44)16-30(24)45-33(31)18-7-10-20(35)11-8-18)26-12-9-19-13-21(17-41)40-27-6-4-5-25(36)22(27)15-29(40)32(19)38-26/h4-12,14-16,21,41H,13,17H2,1-3H3,(H,37,42)
PDB

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n/an/a 2.25n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM204723
PNG
(US9243002, 60 | US9243002, 61)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1cc2-c3cc4c(F)cccc4n3CC(C)c2cn1)-c1ccc(F)cc1
Show InChI InChI=1S/C34H28F2N4O4S/c1-18-17-40-28-7-5-6-26(36)22(28)14-30(40)21-13-27(38-16-25(18)21)23-12-24-31(15-29(23)39(3)45(4,42)43)44-33(32(24)34(41)37-2)19-8-10-20(35)11-9-19/h5-16,18H,17H2,1-4H3,(H,37,41)
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n/an/a 2.27n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM204750
PNG
(US9243002, 69)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2CC(O)Cn3c(cc4c(F)cccc34)-c2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C34H28F2N4O5S/c1-37-34(42)31-24-14-23(28(39(2)46(3,43)44)16-30(24)45-33(31)18-7-10-20(35)11-8-18)26-12-9-19-13-21(41)17-40-27-6-4-5-25(36)22(27)15-29(40)32(19)38-26/h4-12,14-16,21,41H,13,17H2,1-3H3,(H,37,42)
PDB
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n/an/a 2.30n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C Virus (Virus))		BDBM204586
PNG
(US9243002, 5)
Show SMILES CNC(=O)c1c(oc2cc(N(C)S(C)(=O)=O)c(cc12)-c1ccc2CCn3c(cc4c(F)cccc34)-c2n1)-c1ccc(OC2CC2)nc1
Show InChI InChI=1S/C35H30FN5O5S/c1-37-35(42)32-24-15-23(26-11-7-19-13-14-41-27-6-4-5-25(36)22(27)16-29(41)33(19)39-26)28(40(2)47(3,43)44)17-30(24)46-34(32)20-8-12-31(38-18-20)45-21-9-10-21/h4-8,11-12,15-18,21H,9-10,13-14H2,1-3H3,(H,37,42)
PDB

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n/an/a 2.30n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays ...

US Patent US9243002 (2016)


BindingDB Entry DOI: 10.7270/Q2P55MBC
More data for this
Ligand-Target Pair
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