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Found 3047 hits Enz. Inhib. hit(s) with Target = 'Coagulation factor X and plasma kallikrein'   
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))
BDBM50380619
PNG
(CHEMBL2016865)
Show SMILES NC(N)=NCc1cccc(C[C@H](NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(c2)C(O)=O)C(=O)NCc2ccc(cc2)C(N)=N)c1
Show InChI InChI=1S/C38H44N8O6S/c39-34(40)30-17-15-26(16-18-30)22-43-35(47)33(21-27-10-4-11-28(19-27)23-44-38(41)42)45-36(48)32(14-6-9-25-7-2-1-3-8-25)46-53(51,52)24-29-12-5-13-31(20-29)37(49)50/h1-5,7-8,10-13,15-20,32-33,46H,6,9,14,21-24H2,(H3,39,40)(H,43,47)(H,45,48)(H,49,50)(H4,41,42,44)/t32-,33+/m1/s1
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0.0750n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of plasma kallikrein by dixon plot method


J Med Chem 55: 1171-80 (2012)


Article DOI: 10.1021/jm2011996
BindingDB Entry DOI: 10.7270/Q26T0NN4
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108098
PNG
(US8598206, Table 6, 7)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCC2CCN(CC2)C(=O)C2CC2)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C37H53N7O5S/c38-34(39)30-10-6-28(7-11-30)24-41-35(45)32(14-8-26-16-20-40-21-17-26)42-36(46)33(43-50(48,49)25-29-4-2-1-3-5-29)15-9-27-18-22-44(23-19-27)37(47)31-12-13-31/h1-7,10-11,26-27,31-33,40,43H,8-9,12-25H2,(H3,38,39)(H,41,45)(H,42,46)/t32-,33+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50431213
PNG
(CHEMBL2332604)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC1=O)C(=O)NCC(O)=O)cc(CSC[C@H](NC(=O)CN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N2)c3
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human recombinant polyhistidine-tagged plasma kallikrein expressed in Escherichia coli XL1 blue using Z-FR-AMC as substrate by fluorime...


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
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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0.360n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

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)

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 Company

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)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50180517
PNG
(2-[5-(5-carbamimidoyl-1H-benzoimidazol-2-yl)-3'-ca...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(cc(-c2cccc(c2)C(N)=O)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H21N5O6/c26-22(27)12-4-5-18-19(9-12)30-24(29-18)17-8-14(16(25(35)36)10-20(31)32)7-15(21(17)33)11-2-1-3-13(6-11)23(28)34/h1-9,16,33H,10H2,(H3,26,27)(H2,28,34)(H,29,30)(H,31,32)(H,35,36)
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0.5n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
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 Company

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)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241503
PNG
(US9409908, 135)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3Cl)[C@H](CCC[C@@H](C)C(=O)Nc2c1)N1CCC(=CC1=O)c1c(F)ccc(Cl)c1F
Show InChI InChI=1S/C29H27Cl2F2N5O4/c1-14-4-3-5-21(38-11-10-15(12-22(38)39)23-19(32)9-8-18(30)24(23)33)27-36-25(26(31)37-27)17-7-6-16(34-29(41)42-2)13-20(17)35-28(14)40/h6-9,12-14,21H,3-5,10-11H2,1-2H3,(H,34,41)(H,35,40)(H,36,37)/t14-,21+/m1/s1
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0.560 -54.9n/an/an/an/an/an/a37



Bristol-Myers Squibb Company

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 US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
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 Company

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)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108099
PNG
(US8598206, Table 6, 8)
Show SMILES CCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C36H53N7O5S/c1-2-33(44)43-22-18-27(19-23-43)11-15-32(42-49(47,48)25-29-6-4-3-5-7-29)36(46)41-31(14-10-26-16-20-39-21-17-26)35(45)40-24-28-8-12-30(13-9-28)34(37)38/h3-9,12-13,26-27,31-32,39,42H,2,10-11,14-25H2,1H3,(H3,37,38)(H,40,45)(H,41,46)/t31-,32+/m0/s1
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0.900n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
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 Company

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)

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 Company

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)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241449
PNG
(US9409908, 81)
Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2cc(ccn2)-c2cc3ccc(=O)[nH]c3cc2NC1=O
Show InChI InChI=1S/C32H27ClF2N4O3/c1-17-3-2-4-27(39-12-10-20(15-29(39)41)30-23(34)7-6-22(33)31(30)35)26-14-18(9-11-36-26)21-13-19-5-8-28(40)37-24(19)16-25(21)38-32(17)42/h5-9,11,13-17,27H,2-4,10,12H2,1H3,(H,37,40)(H,38,42)/t17-,27+/m1/s1
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1 -53.4n/an/an/an/an/an/a37



Bristol-Myers Squibb Company

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 US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241405
PNG
(US9409908, 37)
Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2ccnc(c2)-c2ccc(Nc3nnc(C)o3)cc2NC1=O
Show InChI InChI=1S/C32H29ClF2N6O3/c1-17-4-3-5-27(41-13-11-20(15-28(41)42)29-24(34)9-8-23(33)30(29)35)19-10-12-36-25(14-19)22-7-6-21(16-26(22)38-31(17)43)37-32-40-39-18(2)44-32/h6-10,12,14-17,27H,3-5,11,13H2,1-2H3,(H,37,40)(H,38,43)/t17-,27+/m1/s1
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1 -51.4n/an/an/an/an/an/a25



Bristol-Myers Squibb Company

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 US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241394
PNG
(US9409908, 26)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)c(Cl)ccc3C#N)c3cc-2cc(OC)n3)c1
Show InChI InChI=1S/C33H31ClFN5O5/c1-18-5-4-6-27(40-12-11-19(15-29(40)41)30-20(17-36)7-10-24(34)31(30)35)26-13-21(14-28(38-26)44-2)23-9-8-22(37-33(43)45-3)16-25(23)39-32(18)42/h7-10,13-16,18,27H,4-6,11-12H2,1-3H3,(H,37,43)(H,39,42)/t18-,27+/m1/s1
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1 -51.4n/an/an/an/an/an/a25



Bristol-Myers Squibb Company

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 US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241389
PNG
(US9409908, 21)
Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2cc(ccn2)-c2ccc(Nc3nnc(C)o3)cc2NC1=O
Show InChI InChI=1S/C32H29ClF2N6O3/c1-17-4-3-5-27(41-13-11-20(15-28(41)42)29-24(34)9-8-23(33)30(29)35)26-14-19(10-12-36-26)22-7-6-21(16-25(22)38-31(17)43)37-32-40-39-18(2)44-32/h6-10,12,14-17,27H,3-5,11,13H2,1-2H3,(H,37,40)(H,38,43)/t17-,27+/m1/s1
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1 -51.4n/an/an/an/an/an/a25



Bristol-Myers Squibb Company

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 US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241384
PNG
(US9409908, 16)
Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2cc(ccn2)-c2ccc(Nc3ncccn3)cc2NC1=O
Show InChI InChI=1S/C33H29ClF2N6O2/c1-19-4-2-5-28(42-15-11-21(17-29(42)43)30-25(35)9-8-24(34)31(30)36)27-16-20(10-14-37-27)23-7-6-22(18-26(23)41-32(19)44)40-33-38-12-3-13-39-33/h3,6-10,12-14,16-19,28H,2,4-5,11,15H2,1H3,(H,41,44)(H,38,39,40)/t19-,28+/m1/s1
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1 -51.4n/an/an/an/an/an/a25



Bristol-Myers Squibb Company

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 US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241380
PNG
(US9409908, 12)
Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2cc(ccn2)-c2ccc(N)cc2NC1=O
Show InChI InChI=1S/C29H27ClF2N4O2/c1-16-3-2-4-25(36-12-10-18(14-26(36)37)27-22(31)8-7-21(30)28(27)32)24-13-17(9-11-34-24)20-6-5-19(33)15-23(20)35-29(16)38/h5-9,11,13-16,25H,2-4,10,12,33H2,1H3,(H,35,38)/t16-,25+/m1/s1
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1 -51.4n/an/an/an/an/an/a25



Bristol-Myers Squibb Company

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 US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241378
PNG
(US9409908, 10)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3nccc(Cl)c3F)c3cc-2ccn3)c1
Show InChI InChI=1S/C30H29ClFN5O4/c1-17-4-3-5-25(37-13-10-19(15-26(37)38)28-27(32)22(31)9-12-34-28)24-14-18(8-11-33-24)21-7-6-20(35-30(40)41-2)16-23(21)36-29(17)39/h6-9,11-12,14-17,25H,3-5,10,13H2,1-2H3,(H,35,40)(H,36,39)/t17-,25+/m1/s1
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1 -51.4n/an/an/an/an/an/a25



Bristol-Myers Squibb Company

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 US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241566
PNG
(US9409908, 198)
Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2cc(ccn2)-c2cc(C(O)=O)c(N)cc2NC1=O
Show InChI InChI=1S/C30H27ClF2N4O4/c1-15-3-2-4-25(37-10-8-17(12-26(37)38)27-21(32)6-5-20(31)28(27)33)24-11-16(7-9-35-24)18-13-19(30(40)41)22(34)14-23(18)36-29(15)39/h5-7,9,11-15,25H,2-4,8,10,34H2,1H3,(H,36,39)(H,40,41)/t15-,25+/m1/s1
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1 -53.4n/an/an/an/an/an/a37



Bristol-Myers Squibb Company

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 US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50011250
PNG
(CHEMBL3260341)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@@H](c3cc-2ccn3)n2ccc(cc2=O)-c2c(F)ccc(Cl)c2F)c1
Show InChI InChI=1S/C31H27ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-17,26H,3-5H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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1n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human plasma kallikrein using S-2302 as substrate at 37 degC after 20 to 180 mins


Citation and Details

Article DOI: 10.1021/ml500084u
BindingDB Entry DOI: 10.7270/Q2J67JFR
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241422
PNG
(US9409908, 54)
Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2cc(ccn2)-c2ccc(NC(=O)OCCO)cc2NC1=O
Show InChI InChI=1S/C32H31ClF2N4O5/c1-18-3-2-4-27(39-12-10-20(16-28(39)41)29-24(34)8-7-23(33)30(29)35)26-15-19(9-11-36-26)22-6-5-21(17-25(22)38-31(18)42)37-32(43)44-14-13-40/h5-9,11,15-18,27,40H,2-4,10,12-14H2,1H3,(H,37,43)(H,38,42)/t18-,27+/m1/s1
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1 -53.4n/an/an/an/an/an/a37



Bristol-Myers Squibb Company

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 US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241454
PNG
(US9409908, 86)
Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2cc(ccn2)-c2cc3CCC(=O)Nc3cc2NC1=O
Show InChI InChI=1S/C32H29ClF2N4O3/c1-17-3-2-4-27(39-12-10-20(15-29(39)41)30-23(34)7-6-22(33)31(30)35)26-14-18(9-11-36-26)21-13-19-5-8-28(40)37-24(19)16-25(21)38-32(17)42/h6-7,9,11,13-17,27H,2-5,8,10,12H2,1H3,(H,37,40)(H,38,42)/t17-,27+/m1/s1
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1 -53.4n/an/an/an/an/an/a37



Bristol-Myers Squibb Company

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 US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241371
PNG
(US9409908, 3)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)c(Cl)ccc3C#N)c3cc-2ccn3)c1
Show InChI InChI=1S/C32H29ClFN5O4/c1-18-4-3-5-27(39-13-11-20(15-28(39)40)29-21(17-35)6-9-24(33)30(29)34)26-14-19(10-12-36-26)23-8-7-22(37-32(42)43-2)16-25(23)38-31(18)41/h6-10,12,14-16,18,27H,3-5,11,13H2,1-2H3,(H,37,42)(H,38,41)/t18-,27+/m1/s1
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1 -51.4n/an/an/an/an/an/a25



Bristol-Myers Squibb Company

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 US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241372
PNG
(US9409908, 4)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)cccc3C#N)c3cc-2ccn3)c1
Show InChI InChI=1S/C32H30FN5O4/c1-19-5-3-8-28(38-14-12-21(16-29(38)39)30-22(18-34)6-4-7-25(30)33)27-15-20(11-13-35-27)24-10-9-23(36-32(41)42-2)17-26(24)37-31(19)40/h4,6-7,9-11,13,15-17,19,28H,3,5,8,12,14H2,1-2H3,(H,36,41)(H,37,40)/t19-,28+/m1/s1
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1 -51.4n/an/an/an/an/an/a25



Bristol-Myers Squibb Company

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 US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
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 Company

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)

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 Company

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)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241558
PNG
(US9409908, 190)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)ccc(Br)c3F)c3cc-2ccn3)c1
Show InChI InChI=1S/C31H29BrF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
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1.11 -53.2n/an/an/an/an/an/a37



Bristol-Myers Squibb Company

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 US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
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 Company

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)

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 Company

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)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM218837
PNG
(TBMB-PK15 (10))
Show SMILES CSCc1cc(CSC)cc(CSC)c1
Show InChI InChI=1S/C12H18S3/c1-13-7-10-4-11(8-14-2)6-12(5-10)9-15-3/h4-6H,7-9H2,1-3H3
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1.30n/an/an/an/an/an/a7.4n/a



University of Glasgow



Assay Description
The inhibition of plasma kallikrein and coagulation factor FXII was assessed by incubating the proteases with bicyclic peptide (twofold dilutions) an...


Chembiochem 18: 387-395 (2017)


Article DOI: 10.1002/cbic.201600612
BindingDB Entry DOI: 10.7270/Q2H9942B
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108102
PNG
(US8598206, Table 6, 11)
Show SMILES COCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C36H53N7O6S/c1-49-24-33(44)43-21-17-27(18-22-43)10-14-32(42-50(47,48)25-29-5-3-2-4-6-29)36(46)41-31(13-9-26-15-19-39-20-16-26)35(45)40-23-28-7-11-30(12-8-28)34(37)38/h2-8,11-12,26-27,31-32,39,42H,9-10,13-25H2,1H3,(H3,37,38)(H,40,45)(H,41,46)/t31-,32+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
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 Company

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)

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 Company

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)

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 Company

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)

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 Company

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)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108115
PNG
(US8598206, Table 6, 24)
Show SMILES COC(=O)N1CCC(CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C36H53N7O6S/c1-49-36(46)43-22-18-26(19-23-43)8-5-9-32(42-50(47,48)25-29-6-3-2-4-7-29)35(45)41-31(15-12-27-16-20-39-21-17-27)34(44)40-24-28-10-13-30(14-11-28)33(37)38/h2-4,6-7,10-11,13-14,26-27,31-32,39,42H,5,8-9,12,15-25H2,1H3,(H3,37,38)(H,40,44)(H,41,45)/t31-,32+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108109
PNG
(US8598206, 118 | US8598206, 122)
Show SMILES CC(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C37H55N7O5S/c1-26(2)37(47)44-22-18-28(19-23-44)11-15-33(43-50(48,49)25-30-6-4-3-5-7-30)36(46)42-32(14-10-27-16-20-40-21-17-27)35(45)41-24-29-8-12-31(13-9-29)34(38)39/h3-9,12-13,26-28,32-33,40,43H,10-11,14-25H2,1-2H3,(H3,38,39)(H,41,45)(H,42,46)/t32-,33+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108110
PNG
(US8598206, Table 6, 19)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C35H46N6O4S/c36-33(37)30-17-14-28(15-18-30)24-39-34(42)31(19-16-27-20-22-38-23-21-27)40-35(43)32(13-7-12-26-8-3-1-4-9-26)41-46(44,45)25-29-10-5-2-6-11-29/h1-6,8-11,14-15,17-18,27,31-32,38,41H,7,12-13,16,19-25H2,(H3,36,37)(H,39,42)(H,40,43)/t31-,32+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108109
PNG
(US8598206, 118 | US8598206, 122)
Show SMILES CC(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C37H55N7O5S/c1-26(2)37(47)44-22-18-28(19-23-44)11-15-33(43-50(48,49)25-30-6-4-3-5-7-30)36(46)42-32(14-10-27-16-20-40-21-17-27)35(45)41-24-29-8-12-31(13-9-29)34(38)39/h3-9,12-13,26-28,32-33,40,43H,10-11,14-25H2,1-2H3,(H3,38,39)(H,41,45)(H,42,46)/t32-,33+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
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 Company

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)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241564
PNG
(US9409908, 196)
Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2cc(ccn2)-c2ccc(Nc3cccnn3)cc2NC1=O
Show InChI InChI=1S/C33H29ClF2N6O2/c1-19-4-2-5-28(42-15-12-21(17-30(42)43)31-25(35)10-9-24(34)32(31)36)27-16-20(11-14-37-27)23-8-7-22(18-26(23)40-33(19)44)39-29-6-3-13-38-41-29/h3,6-11,13-14,16-19,28H,2,4-5,12,15H2,1H3,(H,39,41)(H,40,44)/t19-,28+/m1/s1
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1.52 -52.4n/an/an/an/an/an/a37



Bristol-Myers Squibb Company

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 US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
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 Company

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)

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 Company

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)

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 Company

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)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241567
PNG
(US9409908, 199)
Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2cc(ccn2)-c2cc3c(O)cc(=O)[nH]c3cc2NC1=O
Show InChI InChI=1S/C32H27ClF2N4O4/c1-16-3-2-4-26(39-10-8-18(12-29(39)42)30-22(34)6-5-21(33)31(30)35)25-11-17(7-9-36-25)19-13-20-24(14-23(19)38-32(16)43)37-28(41)15-27(20)40/h5-7,9,11-16,26H,2-4,8,10H2,1H3,(H,38,43)(H2,37,40,41)/t16-,26+/m1/s1
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1.79 -51.9n/an/an/an/an/an/a37



Bristol-Myers Squibb Company

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 US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
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 Company

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)

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 Company

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)

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 Company

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)

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 Company

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)

More data for this
Ligand-Target Pair
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