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Compile Data Set for Download or QSAR

Found 2143 hits Enz. Inhib. hit(s) with Target = '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))
BDBM247412
PNG
(US9453018, 354)
Show SMILES C[C@@H]1CCC[C@@H](c2cc(ccn2)-c2nn(cc2NC1=O)-c1cccnc1)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1
Show InChI InChI=1S/C32H26Cl2N10O2/c1-19-4-2-6-28(42-18-37-24(14-30(42)45)23-13-21(33)7-8-27(23)44-17-29(34)39-41-44)25-12-20(9-11-36-25)31-26(38-32(19)46)16-43(40-31)22-5-3-10-35-15-22/h3,5,7-19,28H,2,4,6H2,1H3,(H,38,46)/t19-,28+/m1/s1
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10 -47.5n/an/an/an/an/a7.537



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 US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM247417
PNG
(US9453018, 370 | US9453018, 371)
Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(F)(F)F
Show InChI InChI=1S/C29H25ClF3N9O2/c1-16-4-3-5-23(17-8-9-34-21(10-17)27-22(37-28(16)44)13-36-40(27)2)41-15-35-20(12-26(41)43)19-11-18(30)6-7-24(19)42-14-25(38-39-42)29(31,32)33/h6-16,23H,3-5H2,1-2H3,(H,37,44)/t16-,23+/m1/s1
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17 -46.1n/an/an/an/an/a7.537



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 US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM247417
PNG
(US9453018, 370 | US9453018, 371)
Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(F)(F)F
Show InChI InChI=1S/C29H25ClF3N9O2/c1-16-4-3-5-23(17-8-9-34-21(10-17)27-22(37-28(16)44)13-36-40(27)2)41-15-35-20(12-26(41)43)19-11-18(30)6-7-24(19)42-14-25(38-39-42)29(31,32)33/h6-16,23H,3-5H2,1-2H3,(H,37,44)/t16-,23+/m1/s1
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19 -45.8n/an/an/an/an/a7.537



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 US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM247413
PNG
(US9453018, 362 | US9453018, 363)
Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1
Show InChI InChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-23(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-24(19)39-14-25(30)35-36-39/h6-16,23H,3-5H2,1-2H3,(H,34,41)/t16-,23+/m1/s1
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22 -45.5n/an/an/an/an/a7.537



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 US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM247413
PNG
(US9453018, 362 | US9453018, 363)
Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1
Show InChI InChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-23(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-24(19)39-14-25(30)35-36-39/h6-16,23H,3-5H2,1-2H3,(H,34,41)/t16-,23+/m1/s1
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23 -45.4n/an/an/an/an/a7.537



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 US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM247414
PNG
(US9453018, 367 | US9453018, 368)
Show SMILES C[C@@H]1CCC[C@@H](c2cc(ccn2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(F)(F)F
Show InChI InChI=1S/C29H25ClF3N9O2/c1-16-4-3-5-24(21-10-17(8-9-34-21)27-22(37-28(16)44)13-36-40(27)2)41-15-35-20(12-26(41)43)19-11-18(30)6-7-23(19)42-14-25(38-39-42)29(31,32)33/h6-16,24H,3-5H2,1-2H3,(H,37,44)/t16-,24+/m1/s1
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24 -45.2n/an/an/an/an/a7.537



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 US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM247411
PNG
(US9453018, 353)
Show SMILES C[C@@H]1CCC[C@@H](c2cc(ccn2)-c2c(NC1=O)cnn2C(F)F)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1
Show InChI InChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1
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28 -44.8n/an/an/an/an/a7.537



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 US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM247414
PNG
(US9453018, 367 | US9453018, 368)
Show SMILES C[C@@H]1CCC[C@@H](c2cc(ccn2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(F)(F)F
Show InChI InChI=1S/C29H25ClF3N9O2/c1-16-4-3-5-24(21-10-17(8-9-34-21)27-22(37-28(16)44)13-36-40(27)2)41-15-35-20(12-26(41)43)19-11-18(30)6-7-23(19)42-14-25(38-39-42)29(31,32)33/h6-16,24H,3-5H2,1-2H3,(H,37,44)/t16-,24+/m1/s1
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32 -44.5n/an/an/an/an/a7.537



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 US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM247416
PNG
(US9453018, 369)
Show SMILES C[C@@H]1CCC[C@@H](c2cc(ccn2)-c2c(NC1=O)cnn2C(F)F)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(F)(F)F
Show InChI InChI=1S/C29H23ClF5N9O2/c1-15-3-2-4-23(20-9-16(7-8-36-20)26-21(39-27(15)46)12-38-44(26)28(31)32)42-14-37-19(11-25(42)45)18-10-17(30)5-6-22(18)43-13-24(40-41-43)29(33,34)35/h5-15,23,28H,2-4H2,1H3,(H,39,46)/t15-,23+/m1/s1
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33 -44.4n/an/an/an/an/a7.537



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 US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM247418
PNG
(US9453018, 372)
Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(O)=O
Show InChI InChI=1S/C29H26ClN9O4/c1-16-4-3-5-24(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(30)6-7-25(19)39-14-23(29(42)43)35-36-39/h6-16,24H,3-5H2,1-2H3,(H,34,41)(H,42,43)/t16-,24+/m1/s1
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35 -44.3n/an/an/an/an/a7.537



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 US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM247419
PNG
(US9453018, 373)
Show SMILES C[C@@H]1CCC[C@@H](c2cc(ccn2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(O)=O
Show InChI InChI=1S/C29H26ClN9O4/c1-16-4-3-5-25(21-10-17(8-9-31-21)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(30)6-7-24(19)39-14-23(29(42)43)35-36-39/h6-16,25H,3-5H2,1-2H3,(H,34,41)(H,42,43)/t16-,25+/m1/s1
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37 -44.1n/an/an/an/an/a7.537



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 US9453018 (2016)


BindingDB Entry DOI: 10.7270/Q25X27VB
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM14714
PNG
((2R)-N-[(3-aminobenzene)sulfonyl]-2-[(4-carbamimid...)
Show SMILES CCOc1cc(OCC)c(F)c(c1)[C@@H](Nc1ccc(C(N)=N)c(O)c1)C(=O)NS(=O)(=O)c1cccc(N)c1
Show InChI InChI=1S/C25H28FN5O6S/c1-3-36-16-12-19(22(26)21(13-16)37-4-2)23(30-15-8-9-18(24(28)29)20(32)11-15)25(33)31-38(34,35)17-7-5-6-14(27)10-17/h5-13,23,30,32H,3-4,27H2,1-2H3,(H3,28,29)(H,31,33)/t23-/m1/s1
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114 -39.2n/an/an/an/an/a7.822



Genentech



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Biol Chem 280: 9160-9 (2005)


Article DOI: 10.1074/jbc.M409068200
BindingDB Entry DOI: 10.7270/Q2JM27W3
More data for this
Ligand-Target Pair
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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/an/an/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))
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))
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))
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))
BDBM47177
PNG
(BDBM108100 | US8598206, Table 6, 9)
Show SMILES CC(=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/C36H53N7O5S/c1-26(44)43-22-18-27(19-23-43)8-5-9-33(42-49(47,48)25-30-6-3-2-4-7-30)36(46)41-32(15-12-28-16-20-39-21-17-28)35(45)40-24-29-10-13-31(14-11-29)34(37)38/h2-4,6-7,10-11,13-14,27-28,32-33,39,42H,5,8-9,12,15-25H2,1H3,(H3,37,38)(H,40,45)(H,41,46)/t32-,33+/m0/s1
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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))
BDBM108105
PNG
(US8598206, Table 6, 14)
Show SMILES CNC(=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/C35H52N8O5S/c1-38-35(46)43-21-17-26(18-22-43)10-14-31(42-49(47,48)24-28-5-3-2-4-6-28)34(45)41-30(13-9-25-15-19-39-20-16-25)33(44)40-23-27-7-11-29(12-8-27)32(36)37/h2-8,11-12,25-26,30-31,39,42H,9-10,13-24H2,1H3,(H3,36,37)(H,38,46)(H,40,44)(H,41,45)/t30-,31+/m0/s1
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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))
BDBM50448583
PNG
(CHEMBL3127491)
Show SMILES CC(C)CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N
Show InChI InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)/t31-,36+/m0/s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50032873
PNG
(CHEMBL3355684)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(F)[nH]1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C26H30FN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/m0./s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate


J Med Chem 57: 9915-32 (2014)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50074918
PNG
(((R)-2,2-Dimethyl-1-{(S)-2-phenyl-1-[3,3,3-trifluo...)
Show SMILES CC(C)(C)[C@@H](NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(NC(N)=[NH2+])cc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C37H47F3N6O5/c1-35(2,3)29(46-34(50)51-36-18-23-13-24(19-36)15-25(14-23)20-36)32(49)45-28(17-21-7-5-4-6-8-21)31(48)44-27(30(47)37(38,39)40)16-22-9-11-26(12-10-22)43-33(41)42/h4-12,23-25,27-29H,13-20H2,1-3H3,(H,44,48)(H,45,49)(H,46,50)(H4,41,42,43)/p+1/t23?,24?,25?,27?,28-,29-,36?/m0/s1
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2n/an/an/an/an/an/an/an/a



The Procter& Gamble Company

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human plasma Kallikrein (PK)


Bioorg Med Chem Lett 9: 301-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00562-9
BindingDB Entry DOI: 10.7270/Q2C24WX3
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241528
PNG
(US9409908, 160)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3C)[C@H](CCC[C@@H](C)C(=O)Nc2c1)N1CCC(=CC1=O)c1c(F)ccc(Cl)c1F
Show InChI InChI=1S/C30H30ClF2N5O4/c1-15-5-4-6-23(38-12-11-17(13-24(38)39)25-21(32)10-9-20(31)26(25)33)28-34-16(2)27(37-28)19-8-7-18(35-30(41)42-3)14-22(19)36-29(15)40/h7-10,13-15,23H,4-6,11-12H2,1-3H3,(H,34,37)(H,35,41)(H,36,40)/t15-,23+/m1/s1
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2 -51.6n/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))
BDBM241421
PNG
(US9409908, 53)
Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2cc(ccn2)-c2ccc(NC(=O)OCCOC(C)(C)C)cc2NC1=O
Show InChI InChI=1S/C36H39ClF2N4O5/c1-21-6-5-7-30(43-15-13-23(19-31(43)44)32-27(38)11-10-26(37)33(32)39)29-18-22(12-14-40-29)25-9-8-24(20-28(25)42-34(21)45)41-35(46)47-16-17-48-36(2,3)4/h8-12,14,18-21,30H,5-7,13,15-17H2,1-4H3,(H,41,46)(H,42,45)/t21-,30+/m1/s1
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2 -51.6n/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))
BDBM241410
PNG
(US9409908, 42)
Show SMILES CCOC(=O)Cc1nnc(Nc2ccc-3c(NC(=O)[C@H](C)CCC[C@H](N4CCC(=CC4=O)c4c(F)ccc(Cl)c4F)c4cc-3ccn4)c2)o1
Show InChI InChI=1S/C35H33ClF2N6O5/c1-3-48-31(46)18-29-42-43-35(49-29)40-22-7-8-23-20-11-13-39-27(15-20)28(6-4-5-19(2)34(47)41-26(23)17-22)44-14-12-21(16-30(44)45)32-25(37)10-9-24(36)33(32)38/h7-11,13,15-17,19,28H,3-6,12,14,18H2,1-2H3,(H,40,43)(H,41,47)/t19-,28+/m1/s1
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2 -49.7n/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))
BDBM241409
PNG
(US9409908, 41)
Show SMILES COCc1nnc(Nc2ccc-3c(NC(=O)[C@H](C)CCC[C@H](N4CCC(=CC4=O)c4c(F)ccc(Cl)c4F)c4cc-3ccn4)c2)o1
Show InChI InChI=1S/C33H31ClF2N6O4/c1-18-4-3-5-27(42-13-11-20(15-29(42)43)30-24(35)9-8-23(34)31(30)36)26-14-19(10-12-37-26)22-7-6-21(16-25(22)39-32(18)44)38-33-41-40-28(46-33)17-45-2/h6-10,12,14-16,18,27H,3-5,11,13,17H2,1-2H3,(H,38,41)(H,39,44)/t18-,27+/m1/s1
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2 -49.7n/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))
BDBM108106
PNG
(US8598206, Table 6, 15)
Show SMILES CCCC(=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/c1-2-6-34(45)44-23-19-28(20-24-44)12-16-33(43-50(48,49)26-30-7-4-3-5-8-30)37(47)42-32(15-11-27-17-21-40-22-18-27)36(46)41-25-29-9-13-31(14-10-29)35(38)39/h3-5,7-10,13-14,27-28,32-33,40,43H,2,6,11-12,15-26H2,1H3,(H3,38,39)(H,41,46)(H,42,47)/t32-,33+/m0/s1
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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
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