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Patent code US9738655

Compile Data Set for Download or QSAR

Found 635 hits of Enzyme Inhibition Constant Data   
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
Plasma kallikrein


(Homo sapiens (Human))		BDBM335990
PNG
(4-(2-(3-(3-chlorophenyl)- 4,5-dihydroisoxazole-5- ...)
Show SMILES CN1CCN(CC1)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1cccc(Cl)c1)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C32H32ClN5O5/c1-36-14-16-37(17-15-36)27-7-3-6-25-24(27)12-13-38(29(25)30(39)34-23-10-8-20(9-11-23)32(41)42)31(40)28-19-26(35-43-28)21-4-2-5-22(33)18-21/h2-11,18,28-29H,12-17,19H2,1H3,(H,34,39)(H,41,42)
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 0.360n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335779
PNG
(4-(2-(1-(3-chloro-2- fluorophenyl)-1H-1,2,3- triaz...)
Show SMILES COC(=O)c1ccc(NC(=O)[C@@H]2N(CCc3c2cccc3-c2cnc(O)nc2)C(=O)[C@H]2CC(=NO2)c2cccc(Cl)c2F)cc1
Show InChI InChI=1S/C32H25ClFN5O6/c1-44-31(42)17-8-10-19(11-9-17)37-29(40)28-22-5-2-4-20(18-15-35-32(43)36-16-18)21(22)12-13-39(28)30(41)26-14-25(38-45-26)23-6-3-7-24(33)27(23)34/h2-11,15-16,26,28H,12-14H2,1H3,(H,37,40)(H,35,36,43)/t26-,28-/m1/s1
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 0.460n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335984
PNG
(4-(2-(1-(3-chloro-2- fluorophenyl)-1H-1,2,3- triaz...)
Show SMILES CN1CCN(CC1)c1cccc2C(N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C31H29ClFN7O4/c1-37-14-16-38(17-15-37)25-6-2-4-22-21(25)12-13-39(28(22)29(41)34-20-10-8-19(9-11-20)31(43)44)30(42)24-18-40(36-35-24)26-7-3-5-23(32)27(26)33/h2-11,18,28H,12-17H2,1H3,(H,34,41)(H,43,44)
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 0.520n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335977
PNG
(4-(2-(3-(3-chloro-2,6- difluorophenyl)-4,5- dihydr...)
Show SMILES CN1CCN(CC1)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1c(F)ccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C32H30ClF2N5O5/c1-38-13-15-39(16-14-38)25-4-2-3-21-20(25)11-12-40(29(21)30(41)36-19-7-5-18(6-8-19)32(43)44)31(42)26-17-24(37-45-26)27-23(34)10-9-22(33)28(27)35/h2-10,26,29H,11-17H2,1H3,(H,36,41)(H,43,44)
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 0.640n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335801
PNG
((S)-4-(2-(1-(3-chloro-2- fluorophenyl)-1H-imidazol...)
Show SMILES CN(C)C1CCN(CC1)c1cccc2[C@H](N(CCc12)C(=O)c1cn(cn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C34H34ClFN6O4/c1-39(2)23-13-16-40(17-14-23)28-7-3-5-25-24(28)15-18-42(31(25)32(43)38-22-11-9-21(10-12-22)34(45)46)33(44)27-19-41(20-37-27)29-8-4-6-26(35)30(29)36/h3-12,19-20,23,31H,13-18H2,1-2H3,(H,38,43)(H,45,46)/t31-/m0/s1
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 0.920n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335873
PNG
((S)-N-(4-(1H-Pyrazol-4-yl)phenyl)-2-(1-(3-chloro-2...)
Show SMILES CN(C)C1CCN(CC1)c1cccc2[C@H](N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)-c1cn[nH]c1
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 0.960n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335755
PNG
((S)-4-(2-(1-(3-Chloro-2-fluorophenyl)-1H-1,2,3-tri...)
Show SMILES CN(C)CCNC(=O)c1ccc(cc1)-c1cccc2[C@H](N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C37H33ClFN7O5/c1-44(2)20-18-40-34(47)23-11-9-22(10-12-23)26-5-3-6-28-27(26)17-19-45(33(28)35(48)41-25-15-13-24(14-16-25)37(50)51)36(49)30-21-46(43-42-30)31-8-4-7-29(38)32(31)39/h3-16,21,33H,17-20H2,1-2H3,(H,40,47)(H,41,48)(H,50,51)/t33-/m0/s1
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 1.08n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335974
PNG
(4-(2-(3-(3-chloro-2- fluorophenyl)-4,5- dihydroiso...)
Show SMILES CN1CCN(CC1)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C32H31ClFN5O5/c1-37-14-16-38(17-15-37)26-7-3-4-22-21(26)12-13-39(29(22)30(40)35-20-10-8-19(9-11-20)32(42)43)31(41)27-18-25(36-44-27)23-5-2-6-24(33)28(23)34/h2-11,27,29H,12-18H2,1H3,(H,35,40)(H,42,43)
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 1.11n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335799
PNG
(4-(2-(1-(3-chloro-2- fluorophenyl)-1H-imidazole- 4...)
Show SMILES CN(C)C1CCN(CC1)c1cccc2C(N(CCc12)C(=O)c1cn(cn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C34H34ClFN6O4/c1-39(2)23-13-16-40(17-14-23)28-7-3-5-25-24(28)15-18-42(31(25)32(43)38-22-11-9-21(10-12-22)34(45)46)33(44)27-19-41(20-37-27)29-8-4-6-26(35)30(29)36/h3-12,19-20,23,31H,13-18H2,1-2H3,(H,38,43)(H,45,46)
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 1.21n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335975
PNG
(4-(2-(3-(3-chlorophenyl)- 4,5-dihydroisoxazole-5- ...)
Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3c2cccc3N2CCC(CC2)N2CCCC2)C(=O)C2CC(=NO2)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C36H38ClN5O5/c37-25-6-3-5-24(21-25)30-22-32(47-39-30)35(44)42-20-15-28-29(33(42)34(43)38-26-11-9-23(10-12-26)36(45)46)7-4-8-31(28)41-18-13-27(14-19-41)40-16-1-2-17-40/h3-12,21,27,32-33H,1-2,13-20,22H2,(H,38,43)(H,45,46)
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 1.29n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335982
PNG
(4-(2-(1-(3-chloro-2- fluorophenyl)-1H-1,2,3- triaz...)
Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3c2cccc3N2CCC(CC2)N2CCCC2)C(=O)c2cn(nn2)-c2cccc(Cl)c2F)cc1
Show InChI InChI=1S/C35H35ClFN7O4/c36-27-6-4-8-30(31(27)37)44-21-28(39-40-44)34(46)43-20-15-25-26(32(43)33(45)38-23-11-9-22(10-12-23)35(47)48)5-3-7-29(25)42-18-13-24(14-19-42)41-16-1-2-17-41/h3-12,21,24,32H,1-2,13-20H2,(H,38,45)(H,47,48)
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 1.34n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335794
PNG
((S)-4-(2-(1-(3-chloro-2- fluorophenyl)-1H-1,2,3- t...)
Show SMILES CN(C)C1CCN(CC1)c1cccc2[C@H](N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C33H33ClFN7O4/c1-39(2)22-13-16-40(17-14-22)27-7-3-5-24-23(27)15-18-41(30(24)31(43)36-21-11-9-20(10-12-21)33(45)46)32(44)26-19-42(38-37-26)28-8-4-6-25(34)29(28)35/h3-12,19,22,30H,13-18H2,1-2H3,(H,36,43)(H,45,46)/t30-/m0/s1
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 1.39n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335871
PNG
(N-(4-(1H-Pyrazol-4-yl)phenyl)-2-(1-(3-chloro-2-flu...)
Show SMILES CN(C)C1CCN(CC1)c1cccc2C(N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)-c1cn[nH]c1
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 1.39n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM336111
PNG
(4-((S)-2-((R)-3-(3-Chloro-2-fluorophenyl)-4,5-dihy...)
Show SMILES CC(C)c1nnc2CN(CCn12)c1cccc2[C@H](N(CCc12)C(=O)[C@H]1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C35H33ClFN7O5/c1-19(2)32-40-39-29-18-42(15-16-43(29)32)27-8-4-5-23-22(27)13-14-44(31(23)33(45)38-21-11-9-20(10-12-21)35(47)48)34(46)28-17-26(41-49-28)24-6-3-7-25(36)30(24)37/h3-12,19,28,31H,13-18H2,1-2H3,(H,38,45)(H,47,48)/t28-,31+/m1/s1
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 1.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335764
PNG
(4-((S)-2-((R)-3-(3-Chloro-2-fluorophenyl)-4,5-dihy...)
Show SMILES CNC(=O)c1ccc(cn1)-c1cccc2[C@H](N(CCc12)C(=O)[C@H]1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C34H27ClFN5O6/c1-37-31(42)26-13-10-19(17-38-26)21-4-2-5-23-22(21)14-15-41(30(23)32(43)39-20-11-8-18(9-12-20)34(45)46)33(44)28-16-27(40-47-28)24-6-3-7-25(35)29(24)36/h2-13,17,28,30H,14-16H2,1H3,(H,37,42)(H,39,43)(H,45,46)/t28-,30+/m1/s1
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 1.51n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335874
PNG
(N-(4-(1H-Tetrazol-5-yl)phenyl)-2-(1-(3-chloro-2-fl...)
Show SMILES CN(C)C1CCN(CC1)c1cccc2C(N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)-c1nnn[nH]1
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 1.69n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335870
PNG
((S)-N-(4-Carbamoylphenyl)-2-(1-(3-chloro-2-fluorop...)
Show SMILES CN(C)C1CCN(CC1)c1cccc2[C@H](N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(N)=O
Show InChI InChI=1S/C33H34ClFN8O3/c1-40(2)22-13-16-41(17-14-22)27-7-3-5-24-23(27)15-18-42(30(24)32(45)37-21-11-9-20(10-12-21)31(36)44)33(46)26-19-43(39-38-26)28-8-4-6-25(34)29(28)35/h3-12,19,22,30H,13-18H2,1-2H3,(H2,36,44)(H,37,45)/t30-/m0/s1
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 1.75n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335797
PNG
((S)-4-(2-(1-(3-chloro-2- fluorophenyl)-1H-pyrazole...)
Show SMILES CN(C)C1CCN(CC1)c1cccc2[C@H](N(CCc12)C(=O)c1cnn(c1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C34H34ClFN6O4/c1-39(2)24-13-16-40(17-14-24)28-7-3-5-26-25(28)15-18-41(31(26)32(43)38-23-11-9-21(10-12-23)34(45)46)33(44)22-19-37-42(20-22)29-8-4-6-27(35)30(29)36/h3-12,19-20,24,31H,13-18H2,1-2H3,(H,38,43)(H,45,46)/t31-/m0/s1
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 1.79n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM336064
PNG
((S)-4-(2-(1-(3-chloro-2- fluorophenyl)-1H-1,2,3-tr...)
Show SMILES CN1CCN(CC1=O)c1cccc2[C@H](N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C31H27ClFN7O5/c1-37-14-15-38(17-26(37)41)24-6-2-4-21-20(24)12-13-39(28(21)29(42)34-19-10-8-18(9-11-19)31(44)45)30(43)23-16-40(36-35-23)25-7-3-5-22(32)27(25)33/h2-11,16,28H,12-15,17H2,1H3,(H,34,42)(H,44,45)/t28-/m0/s1
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 1.82n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM336056
PNG
(4-(2-(3-(3-chloro-2- fluorophenyl)-4,5- dihydroiso...)
Show SMILES CN1CCN(CC1=O)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C32H29ClFN5O6/c1-37-14-15-38(17-27(37)40)25-7-3-4-21-20(25)12-13-39(29(21)30(41)35-19-10-8-18(9-11-19)32(43)44)31(42)26-16-24(36-45-26)22-5-2-6-23(33)28(22)34/h2-11,26,29H,12-17H2,1H3,(H,35,41)(H,43,44)
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 1.87n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335993
PNG
(Ethyl 4-(2-(1-(3-chloro-2-fluorophenyl)-1H-1,2,3-t...)
Show SMILES CCOC(=O)c1ccc(NC(=O)C2N(CCc3c2cccc3N2CCC(CC2)N2CCCC2)C(=O)c2cn(nn2)-c2cccc(Cl)c2F)cc1
Show InChI InChI=1S/C37H39ClFN7O4/c1-2-50-37(49)24-11-13-25(14-12-24)40-35(47)34-28-7-5-9-31(44-20-15-26(16-21-44)43-18-3-4-19-43)27(28)17-22-45(34)36(48)30-23-46(42-41-30)32-10-6-8-29(38)33(32)39/h5-14,23,26,34H,2-4,15-22H2,1H3,(H,40,47)
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 1.96n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM336054
PNG
(4-(2-(3-(3-chloro-2- fluorophenyl)-4,5- dihydroiso...)
Show SMILES CN(C)C(=O)C1CCN(CC1)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C35H35ClFN5O6/c1-40(2)33(44)20-13-16-41(17-14-20)28-8-4-5-24-23(28)15-18-42(31(24)32(43)38-22-11-9-21(10-12-22)35(46)47)34(45)29-19-27(39-48-29)25-6-3-7-26(36)30(25)37/h3-12,20,29,31H,13-19H2,1-2H3,(H,38,43)(H,46,47)
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 1.98n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335878
PNG
(4-(5-(Aminomethyl)-2-(1-(3-chloro-2-fluorophenyl)-...)
Show SMILES NCc1cccc2C(N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C27H22ClFN6O4/c28-20-5-2-6-22(23(20)29)35-14-21(32-33-35)26(37)34-12-11-18-16(13-30)3-1-4-19(18)24(34)25(36)31-17-9-7-15(8-10-17)27(38)39/h1-10,14,24H,11-13,30H2,(H,31,36)(H,38,39)
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 2.29n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335965
PNG
(4-(2-(1-(3-Chloro-2-fluorophenyl)-1H-1,2,3-triazol...)
Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3c(NC(=O)NC4CCCC4)cccc23)C(=O)c2cn(nn2)-c2cccc(Cl)c2F)cc1
Show InChI InChI=1S/C32H29ClFN7O5/c33-23-8-4-10-26(27(23)34)41-17-25(38-39-41)30(43)40-16-15-21-22(7-3-9-24(21)37-32(46)36-19-5-1-2-6-19)28(40)29(42)35-20-13-11-18(12-14-20)31(44)45/h3-4,7-14,17,19,28H,1-2,5-6,15-16H2,(H,35,42)(H,44,45)(H2,36,37,46)
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 2.34n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335751
PNG
(4-(2-(1-(3-Chloro-2-fluorophenyl)-1H-1,2,3-triazol...)
Show SMILES CN(C)CCNC(=O)c1ccc(cc1)-c1cccc2C(N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C37H33ClFN7O5/c1-44(2)20-18-40-34(47)23-11-9-22(10-12-23)26-5-3-6-28-27(26)17-19-45(33(28)35(48)41-25-15-13-24(14-16-25)37(50)51)36(49)30-21-46(43-42-30)31-8-4-7-29(38)32(31)39/h3-16,21,33H,17-20H2,1-2H3,(H,40,47)(H,41,48)(H,50,51)
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 2.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM336072
PNG
(4-((S)-2-((R)-3-(3-chloro-2- fluorophenyl)-4,5- di...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3c2cccc3N2CCOCC2)C(=O)[C@H]2CC(=NO2)c2cccc(Cl)c2F)cc1
Show InChI InChI=1S/C31H28ClFN4O6/c32-23-5-1-4-22(27(23)33)24-17-26(43-35-24)30(39)37-12-11-20-21(3-2-6-25(20)36-13-15-42-16-14-36)28(37)29(38)34-19-9-7-18(8-10-19)31(40)41/h1-10,26,28H,11-17H2,(H,34,38)(H,40,41)/t26-,28+/m1/s1
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 2.44n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335932
PNG
(4-(2-(1-(3-chloro-2- fluorophenyl)-1H-1,2,3- triaz...)
Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3c2cccc3-c2ccc3cn[nH]c3c2)C(=O)c2cn(nn2)-c2cccc(Cl)c2F)cc1
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 2.46n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335812
PNG
((S)-4-(2-(1-(3-chloro-2- fluorophenyl)-1H-1,2,3- t...)
Show SMILES CC(C)c1nnc2CN(CCn12)c1cccc2[C@H](N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C34H31ClFN9O4/c1-19(2)31-40-39-28-18-42(15-16-43(28)31)26-7-3-5-23-22(26)13-14-44(30(23)32(46)37-21-11-9-20(10-12-21)34(48)49)33(47)25-17-45(41-38-25)27-8-4-6-24(35)29(27)36/h3-12,17,19,30H,13-16,18H2,1-2H3,(H,37,46)(H,48,49)/t30-/m0/s1
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 2.57n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM336066
PNG
(4-((S)-2-((R)-3-(3-chloro-2- fluorophenyl)-4,5- di...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3c2cccc3N2CCOCC2=O)C(=O)[C@H]2CC(=NO2)c2cccc(Cl)c2F)cc1
Show InChI InChI=1S/C31H26ClFN4O7/c32-22-5-1-4-21(27(22)33)23-15-25(44-35-23)30(40)37-12-11-19-20(3-2-6-24(19)36-13-14-43-16-26(36)38)28(37)29(39)34-18-9-7-17(8-10-18)31(41)42/h1-10,25,28H,11-16H2,(H,34,39)(H,41,42)/t25-,28+/m1/s1
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 2.63n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335784
PNG
(4-(5-(6-aminopyridin-3- yl)-2-(1-(3-chloro-2- fluo...)
Show SMILES COC(=O)c1ccc(NC(=O)[C@@H]2N(CCc3c2cccc3-c2ccc(N)nc2)C(=O)[C@H]2CC(=NO2)c2cccc(Cl)c2F)cc1
Show InChI InChI=1S/C33H27ClFN5O5/c1-44-33(43)18-8-11-20(12-9-18)38-31(41)30-23-5-2-4-21(19-10-13-28(36)37-17-19)22(23)14-15-40(30)32(42)27-16-26(39-45-27)24-6-3-7-25(34)29(24)35/h2-13,17,27,30H,14-16H2,1H3,(H2,36,37)(H,38,41)/t27-,30-/m1/s1
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 2.63n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335809
PNG
((S)-4-(2-(1-(3-chloro-2- fluorophenyl)-1H-imidazol...)
Show SMILES CN(C)C(=O)C1CCN(CC1)c1cccc2[C@H](N(CCc12)C(=O)c1cn(cn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C35H34ClFN6O5/c1-40(2)33(45)21-13-16-41(17-14-21)28-7-3-5-25-24(28)15-18-43(31(25)32(44)39-23-11-9-22(10-12-23)35(47)48)34(46)27-19-42(20-38-27)29-8-4-6-26(36)30(29)37/h3-12,19-21,31H,13-18H2,1-2H3,(H,39,44)(H,47,48)/t31-/m0/s1
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 2.71n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335868
PNG
(N-(4-Carbamoylphenyl)-2-(1-(3-chloro-2-fluoropheny...)
Show SMILES CN(C)C1CCN(CC1)c1cccc2C(N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(N)=O
Show InChI InChI=1S/C33H34ClFN8O3/c1-40(2)22-13-16-41(17-14-22)27-7-3-5-24-23(27)15-18-42(30(24)32(45)37-21-11-9-20(10-12-21)31(36)44)33(46)26-19-43(39-38-26)28-8-4-6-25(34)29(28)35/h3-12,19,22,30H,13-18H2,1-2H3,(H2,36,44)(H,37,45)
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 2.74n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335785
PNG
(4-(2-(1-(3-chloro-2- fluorophenyl)-1H-1,2,3- triaz...)
Show SMILES COC(=O)c1ccc(NC(=O)[C@@H]2N(CCc3c2cccc3-c2ccc3CNCCc3c2)C(=O)[C@H]2CC(=NO2)c2cccc(Cl)c2F)cc1
Show InChI InChI=1S/C37H32ClFN4O5/c1-47-37(46)21-10-12-25(13-11-21)41-35(44)34-28-5-2-4-26(23-8-9-24-20-40-16-14-22(24)18-23)27(28)15-17-43(34)36(45)32-19-31(42-48-32)29-6-3-7-30(38)33(29)39/h2-13,18,32,34,40H,14-17,19-20H2,1H3,(H,41,44)/t32-,34-/m1/s1
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 2.81n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335985
PNG
(4-(2-(5-amino-1-(3-chloro- 2-fluorophenyl)-1H- pyr...)
Show SMILES CN1CCN(CC1)c1cccc2C(N(CCc12)C(=O)c1cnn(c1N)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C32H31ClFN7O4/c1-38-14-16-39(17-15-38)25-6-2-4-22-21(25)12-13-40(28(22)30(42)37-20-10-8-19(9-11-20)32(44)45)31(43)23-18-36-41(29(23)35)26-7-3-5-24(33)27(26)34/h2-11,18,28H,12-17,35H2,1H3,(H,37,42)(H,44,45)
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 2.89n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335762
PNG
(4-((S)-2-((R)-3-(3-Chloro-2-fluorophenyl)-4,5-dihy...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3c2cccc3-c2cncnc2)C(=O)[C@H]2CC(=NO2)c2cccc(Cl)c2F)cc1
Show InChI InChI=1S/C31H23ClFN5O5/c32-24-6-2-5-23(27(24)33)25-13-26(43-37-25)30(40)38-12-11-21-20(18-14-34-16-35-15-18)3-1-4-22(21)28(38)29(39)36-19-9-7-17(8-10-19)31(41)42/h1-10,14-16,26,28H,11-13H2,(H,36,39)(H,41,42)/t26-,28+/m1/s1
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 3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335990
PNG
(4-(2-(3-(3-chlorophenyl)- 4,5-dihydroisoxazole-5- ...)
Show SMILES CN1CCN(CC1)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1cccc(Cl)c1)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C32H32ClN5O5/c1-36-14-16-37(17-15-36)27-7-3-6-25-24(27)12-13-38(29(25)30(39)34-23-10-8-20(9-11-23)32(41)42)31(40)28-19-26(35-43-28)21-4-2-5-22(33)18-21/h2-11,18,28-29H,12-17,19H2,1H3,(H,34,39)(H,41,42)
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 3.12n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335881
PNG
(4-(2-(1-(3-Chloro-2-fluorophenyl)-1H-1,2,3-triazol...)
Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3c(OC4CCNCC4)cccc23)C(=O)c2cn(nn2)-c2cccc(Cl)c2F)cc1
Show InChI InChI=1S/C31H28ClFN6O5/c32-23-4-2-5-25(27(23)33)39-17-24(36-37-39)30(41)38-16-13-21-22(3-1-6-26(21)44-20-11-14-34-15-12-20)28(38)29(40)35-19-9-7-18(8-10-19)31(42)43/h1-10,17,20,28,34H,11-16H2,(H,35,40)(H,42,43)
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 3.16n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335804
PNG
((S)-4-(2-(1-(3-chloro-2- fluorophenyl)-1H-1,2,3- t...)
Show SMILES CN(C)C(=O)C1CCN(CC1)c1cccc2[C@H](N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C34H33ClFN7O5/c1-40(2)32(45)20-13-16-41(17-14-20)27-7-3-5-24-23(27)15-18-42(30(24)31(44)37-22-11-9-21(10-12-22)34(47)48)33(46)26-19-43(39-38-26)28-8-4-6-25(35)29(28)36/h3-12,19-20,30H,13-18H2,1-2H3,(H,37,44)(H,47,48)/t30-/m0/s1
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 3.24n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM336070
PNG
(4-((S)-2-((R)-3-(3-chloro-2- fluorophenyl)-4,5- di...)
Show SMILES COc1cccc2[C@H](N(CCc12)C(=O)[C@H]1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C28H23ClFN3O6/c1-38-22-7-3-4-18-17(22)12-13-33(25(18)26(34)31-16-10-8-15(9-11-16)28(36)37)27(35)23-14-21(32-39-23)19-5-2-6-20(29)24(19)30/h2-11,23,25H,12-14H2,1H3,(H,31,34)(H,36,37)/t23-,25+/m1/s1
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 3.24n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335789
PNG
((S)-4-(2-(1-(3-Chloro-2-fluorophenyl)-1H-1,2,3-tri...)
Show SMILES CNC(=O)c1ccc(cn1)-c1cccc2[C@H](N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C33H25ClFN7O5/c1-36-30(43)25-13-10-19(16-37-25)21-4-2-5-23-22(21)14-15-41(29(23)31(44)38-20-11-8-18(9-12-20)33(46)47)32(45)26-17-42(40-39-26)27-7-3-6-24(34)28(27)35/h2-13,16-17,29H,14-15H2,1H3,(H,36,43)(H,38,44)(H,46,47)/t29-/m0/s1
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 3.28n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335753
PNG
(4-(2-(1-(3-Chloro-2-fluorophenyl)-1H-pyrazole-4-ca...)
Show SMILES CN(C)CCNC(=O)c1ccc(cc1)-c1cccc2C(N(CCc12)C(=O)c1cnn(c1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C38H34ClFN6O5/c1-44(2)20-18-41-35(47)24-11-9-23(10-12-24)28-5-3-6-30-29(28)17-19-45(34(30)36(48)43-27-15-13-25(14-16-27)38(50)51)37(49)26-21-42-46(22-26)32-8-4-7-31(39)33(32)40/h3-16,21-22,34H,17-20H2,1-2H3,(H,41,47)(H,43,48)(H,50,51)
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 3.37n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335783
PNG
(4-(5-(2-aminopyridin-4- yl)-2-(1-(3-chloro-2- fluo...)
Show SMILES COC(=O)c1ccc(NC(=O)[C@@H]2N(CCc3c2cccc3-c2cncc(N)c2)C(=O)[C@H]2CC(=NO2)c2cccc(Cl)c2F)cc1
Show InChI InChI=1S/C33H27ClFN5O5/c1-44-33(43)18-8-10-21(11-9-18)38-31(41)30-24-5-2-4-22(19-14-20(36)17-37-16-19)23(24)12-13-40(30)32(42)28-15-27(39-45-28)25-6-3-7-26(34)29(25)35/h2-11,14,16-17,28,30H,12-13,15,36H2,1H3,(H,38,41)/t28-,30-/m1/s1
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 3.51n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335860
PNG
((S)-4-(2-(1-(3-Chloro-2-fluorophenyl)-1H-imidazole...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3c2cccc3N2CCOCC2)C(=O)c2cn(cn2)-c2cccc(Cl)c2F)cc1
Show InChI InChI=1S/C31H27ClFN5O5/c32-23-4-2-6-26(27(23)33)37-17-24(34-18-37)30(40)38-12-11-21-22(3-1-5-25(21)36-13-15-43-16-14-36)28(38)29(39)35-20-9-7-19(8-10-20)31(41)42/h1-10,17-18,28H,11-16H2,(H,35,39)(H,41,42)/t28-/m0/s1
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 3.84n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM336077
PNG
(4-((S)-2-((R)-3-(3-chloro-2- fluorophenyl)-4,5- di...)
Show SMILES CO[C@@H]1CCN(C1)c1cccc2[C@H](N(CCc12)C(=O)[C@H]1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C32H30ClFN4O6/c1-43-20-12-14-37(17-20)26-7-3-4-22-21(26)13-15-38(29(22)30(39)35-19-10-8-18(9-11-19)32(41)42)31(40)27-16-25(36-44-27)23-5-2-6-24(33)28(23)34/h2-11,20,27,29H,12-17H2,1H3,(H,35,39)(H,41,42)/t20-,27-,29+/m1/s1
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 4.15n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335820
PNG
(4-(2-(1-(3-chloro-2- fluorophenyl)-1H-1,2,3- triaz...)
Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3c2cccc3N2CCS(=O)(=O)CC2)C(=O)c2cn(nn2)-c2cccc(Cl)c2F)cc1
Show InChI InChI=1S/C30H26ClFN6O6S/c31-22-4-2-6-25(26(22)32)38-17-23(34-35-38)29(40)37-12-11-20-21(3-1-5-24(20)36-13-15-45(43,44)16-14-36)27(37)28(39)33-19-9-7-18(8-10-19)30(41)42/h1-10,17,27H,11-16H2,(H,33,39)(H,41,42)
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 4.18n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335973
PNG
(4-(2-(1-(3-chlorophenyl)- 1H-1,2,3-triazole-4- car...)
Show SMILES CN1CCN(CC1)c1cccc2C(N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C31H30ClN7O4/c1-36-14-16-37(17-15-36)27-7-3-6-25-24(27)12-13-38(28(25)29(40)33-22-10-8-20(9-11-22)31(42)43)30(41)26-19-39(35-34-26)23-5-2-4-21(32)18-23/h2-11,18-19,28H,12-17H2,1H3,(H,33,40)(H,42,43)
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 4.21n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM336040
PNG
(4-(2-(3-(3-chloro-2- fluorophenyl)-4,5- dihydroiso...)
Show SMILES CC(C)(O)C1CCN(CC1)c1cccc2C(N(CCc12)C(=O)C1CC(=NO1)c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C35H36ClFN4O6/c1-35(2,46)21-13-16-40(17-14-21)28-8-4-5-24-23(28)15-18-41(31(24)32(42)38-22-11-9-20(10-12-22)34(44)45)33(43)29-19-27(39-47-29)25-6-3-7-26(36)30(25)37/h3-12,21,29,31,46H,13-19H2,1-2H3,(H,38,42)(H,44,45)
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 4.36n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335761
PNG
((S)-4-(2-(1-(3-Chloro-2-fluorophenyl)-1H-1,2,3-tri...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3c2cccc3-c2ccc(nc2)C#N)C(=O)c2cn(nn2)-c2cccc(Cl)c2F)cc1
Show InChI InChI=1S/C32H21ClFN7O4/c33-25-5-2-6-27(28(25)34)41-17-26(38-39-41)31(43)40-14-13-23-22(19-9-12-21(15-35)36-16-19)3-1-4-24(23)29(40)30(42)37-20-10-7-18(8-11-20)32(44)45/h1-12,16-17,29H,13-14H2,(H,37,42)(H,44,45)/t29-/m0/s1
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 4.55n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM335810
PNG
(4-(2-(1-(3-chloro-2- fluorophenyl)-1H-1,2,3- triaz...)
Show SMILES CC(C)c1nnc2CN(CCn12)c1cccc2C(N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C34H31ClFN9O4/c1-19(2)31-40-39-28-18-42(15-16-43(28)31)26-7-3-5-23-22(26)13-14-44(30(23)32(46)37-21-11-9-20(10-12-21)34(48)49)33(47)25-17-45(41-38-25)27-8-4-6-24(35)29(27)36/h3-12,17,19,30H,13-16,18H2,1-2H3,(H,37,46)(H,48,49)
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 4.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM336052
PNG
(4-(2-(1-(3-chloro-2- fluorophenyl)-1H-1,2,3-triazo...)
Show SMILES CN1CCN(CC1=O)c1cccc2C(N(CCc12)C(=O)c1cn(nn1)-c1cccc(Cl)c1F)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C31H27ClFN7O5/c1-37-14-15-38(17-26(37)41)24-6-2-4-21-20(24)12-13-39(28(21)29(42)34-19-10-8-18(9-11-19)31(44)45)30(43)23-16-40(36-35-23)25-7-3-5-22(32)27(25)33/h2-11,16,28H,12-15,17H2,1H3,(H,34,42)(H,44,45)
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 4.87n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...

US Patent US9738655 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%