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Compile Data Set for Download or QSAR

Found 1047 hits of ki for UniProtKB: P03952   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Plasma kallikrein


(Homo sapiens (Human))
BDBM50256265
PNG
(CHEMBL4089486)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC1=O)C(O)=O)cc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N1CCC1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)c3
Show InChI InChI=1/C74H104N20O19S3/c1-36(2)18-49-64(103)88-51(24-44-27-78-35-81-44)66(105)85-48(13-14-59(75)97)63(102)89-52(25-60(98)99)67(106)86-50(19-37(3)4)65(104)93-57(73(112)113)34-116-31-42-21-40-20-41(22-42)30-115-33-56(70(109)87-49)92-62(101)47(12-9-16-79-74(76)77)84-61(100)38(5)82-71(110)58-15-17-94(58)72(111)53(23-43-26-80-46-11-8-7-10-45(43)46)90-68(107)54(28-95)91-69(108)55(32-114-29-40)83-39(6)96/h7-8,10-11,20-22,26-27,35-38,47-58,80,95H,9,12-19,23-25,28-34H2,1-6H3,(H2,75,97)(H,78,81)(H,82,110)(H,83,96)(H,84,100)(H,85,105)(H,86,106)(H,87,109)(H,88,103)(H,89,102)(H,90,107)(H,91,108)(H,92,101)(H,93,104)(H,98,99)(H,112,113)(H4,76,77,79)/t38-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58?/s2
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0.0600n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma


J Med Chem 61: 2823-2836 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50256283
PNG
(CHEMBL4079711)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC1=O)C(=O)N[C@@H](C)C(O)=O)cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)c3
Show InChI InChI=1/C79H114N22O20S3/c1-38(2)20-52-68(110)94-54(26-47-29-84-37-87-47)70(112)91-51(16-17-62(81)103)67(109)95-55(27-63(104)105)71(113)92-53(21-39(3)4)69(111)100-58(73(115)89-42(7)78(120)121)34-122-31-43-22-44-24-45(23-43)33-124-36-60(74(116)93-52)99-66(108)50(14-10-18-85-79(82)83)90-65(107)41(6)88-76(118)61-15-11-19-101(61)77(119)56(25-46-28-86-49-13-9-8-12-48(46)49)96-72(114)57(30-102)97-75(117)59(35-123-32-44)98-64(106)40(5)80/h8-9,12-13,22-24,28-29,37-42,50-61,86,102H,10-11,14-21,25-27,30-36,80H2,1-7H3,(H2,81,103)(H,84,87)(H,88,118)(H,89,115)(H,90,107)(H,91,112)(H,92,113)(H,93,116)(H,94,110)(H,95,109)(H,96,114)(H,97,117)(H,98,106)(H,99,108)(H,100,111)(H,104,105)(H,120,121)(H4,82,83,85)/t40-,41-,42-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/s2
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0.0700n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate additio...


J Med Chem 61: 2823-2836 (2018)

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=1/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+/s2
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Article
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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))
BDBM50256264
PNG
(CHEMBL4099333)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC1=O)C(O)=O)cc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N1CCC1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N2)c3
Show InChI InChI=1/C75H106N20O19S3/c1-37(2)19-50-65(104)89-52(25-45-28-79-36-82-45)67(106)86-49(14-15-60(76)98)64(103)90-53(26-61(99)100)68(107)87-51(20-38(3)4)66(105)94-58(74(113)114)35-117-32-43-22-41-21-42(23-43)31-116-34-57(71(110)88-50)93-63(102)48(13-9-10-17-80-75(77)78)85-62(101)39(5)83-72(111)59-16-18-95(59)73(112)54(24-44-27-81-47-12-8-7-11-46(44)47)91-69(108)55(29-96)92-70(109)56(33-115-30-41)84-40(6)97/h7-8,11-12,21-23,27-28,36-39,48-59,81,96H,9-10,13-20,24-26,29-35H2,1-6H3,(H2,76,98)(H,79,82)(H,83,111)(H,84,97)(H,85,101)(H,86,106)(H,87,107)(H,88,110)(H,89,104)(H,90,103)(H,91,108)(H,92,109)(H,93,102)(H,94,105)(H,99,100)(H,113,114)(H4,77,78,80)/t39-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59?/s2
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0.140n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma


J Med Chem 61: 2823-2836 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50256277
PNG
(CHEMBL4093698)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC1=O)C(O)=O)cc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)c3
Show InChI InChI=1/C75H106N20O19S3/c1-37(2)19-50-65(104)89-52(25-45-28-79-36-82-45)67(106)86-49(15-16-60(76)98)64(103)90-53(26-61(99)100)68(107)87-51(20-38(3)4)66(105)94-58(74(113)114)35-117-32-43-22-41-21-42(23-43)31-116-34-57(71(110)88-50)93-63(102)48(13-9-17-80-75(77)78)85-62(101)39(5)83-72(111)59-14-10-18-95(59)73(112)54(24-44-27-81-47-12-8-7-11-46(44)47)91-69(108)55(29-96)92-70(109)56(33-115-30-41)84-40(6)97/h7-8,11-12,21-23,27-28,36-39,48-59,81,96H,9-10,13-20,24-26,29-35H2,1-6H3,(H2,76,98)(H,79,82)(H,83,111)(H,84,97)(H,85,101)(H,86,106)(H,87,107)(H,88,110)(H,89,104)(H,90,103)(H,91,108)(H,92,109)(H,93,102)(H,94,105)(H,99,100)(H,113,114)(H4,77,78,80)/t39-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/s2
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0.150n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate additio...


J Med Chem 61: 2823-2836 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50256286
PNG
(CHEMBL4076199)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC1=O)C(O)=O)cc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N2)c3
Show InChI InChI=1/C79H109N19O20S3/c1-41(2)23-53-68(107)91-56(30-49-32-83-40-85-49)71(110)88-52(18-19-64(80)102)67(106)92-57(31-65(103)104)72(111)89-54(24-42(3)4)69(108)97-62(78(117)118)39-121-36-48-26-46-25-47(27-48)35-120-38-61(75(114)90-53)96-66(105)51(13-9-10-21-84-79(81)82)87-70(109)55(28-45-14-16-50(101)17-15-45)93-76(115)63-20-22-98(63)77(116)58(29-44-11-7-6-8-12-44)94-73(112)59(33-99)95-74(113)60(37-119-34-46)86-43(5)100/h6-8,11-12,14-17,25-27,32,40-42,51-63,99,101H,9-10,13,18-24,28-31,33-39H2,1-5H3,(H2,80,102)(H,83,85)(H,86,100)(H,87,109)(H,88,110)(H,89,111)(H,90,114)(H,91,107)(H,92,106)(H,93,115)(H,94,112)(H,95,113)(H,96,105)(H,97,108)(H,103,104)(H,117,118)(H4,81,82,84)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63?/s2
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0.210n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate additio...


J Med Chem 61: 2823-2836 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50256262
PNG
(CHEMBL4070056)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC1=O)C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(O)=O)cc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N2)c3)C(C)C
Show InChI InChI=1/C114H161N29O28S3/c1-10-62(4)94-107(166)136-85(101(160)124-63(5)108(167)141(9)53-91(151)140(8)52-90(150)139(7)51-89(149)126-75(22-16-39-122-113(117)118)95(154)128-77(111(170)171)23-17-40-123-114(119)120)59-173-56-70-43-69-44-71(45-70)57-174-60-86(103(162)137-93(61(2)3)106(165)131-79(47-67-27-33-73(147)34-28-67)98(157)132-82(49-68-29-35-74(148)36-30-68)109(168)142-41-18-24-87(142)104(163)130-80(50-92(152)153)99(158)138-94)135-96(155)76(21-14-15-38-121-112(115)116)127-97(156)78(46-66-25-31-72(146)32-26-66)129-105(164)88-37-42-143(88)110(169)81(48-65-19-12-11-13-20-65)133-100(159)83(54-144)134-102(161)84(58-172-55-69)125-64(6)145/h11-13,19-20,25-36,43-45,61-63,75-88,93-94,144,146-148H,10,14-18,21-24,37-42,46-60H2,1-9H3,(H,124,160)(H,125,145)(H,126,149)(H,127,156)(H,128,154)(H,129,164)(H,130,163)(H,131,165)(H,132,157)(H,133,159)(H,134,161)(H,135,155)(H,136,166)(H,137,162)(H,138,158)(H,152,153)(H,170,171)(H4,115,116,121)(H4,117,118,122)(H4,119,120,123)/t62-,63-,75+,76-,77+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88?,93-,94-/s2
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0.25n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate additio...


J Med Chem 61: 2823-2836 (2018)

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=1/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-/s2
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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))
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=1/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+/s2
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US Patent
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))
BDBM50256260
PNG
(CHEMBL4094403)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC[C@H](C)NC(=O)[C@H]2CSCc3cc(CSC[C@H](NC1=O)C(O)=O)cc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N2)c3
Show InChI InChI=1/C76H105N19O19S3/c1-40(2)22-53-67(105)94-60(75(113)114)38-117-35-47-24-45-23-46(25-47)34-116-37-59(71(109)84-41(3)30-82-52(28-48-31-80-39-83-48)66(104)87-51(17-18-62(77)99)65(103)89-55(29-63(100)101)69(107)88-53)93-64(102)50(12-8-9-20-81-76(78)79)86-68(106)54(26-44-13-15-49(98)16-14-44)90-73(111)61-19-21-95(61)74(112)56(27-43-10-6-5-7-11-43)91-70(108)57(32-96)92-72(110)58(36-115-33-45)85-42(4)97/h5-7,10-11,13-16,23-25,31,39-41,50-61,82,96,98H,8-9,12,17-22,26-30,32-38H2,1-4H3,(H2,77,99)(H,80,83)(H,84,109)(H,85,97)(H,86,106)(H,87,104)(H,88,107)(H,89,103)(H,90,111)(H,91,108)(H,92,110)(H,93,102)(H,94,105)(H,100,101)(H,113,114)(H4,78,79,81)/t41-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60-,61?/s2
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0.360n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate additio...


J Med Chem 61: 2823-2836 (2018)

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=1/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)


Article DOI: 10.1074/jbc.M607913200
BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50256276
PNG
(CHEMBL4079260)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC1=O)C(O)=O)cc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)c3
Show InChI InChI=1/C79H109N19O20S3/c1-41(2)23-53-68(107)91-56(30-49-32-83-40-85-49)71(110)88-52(19-20-64(80)102)67(106)92-57(31-65(103)104)72(111)89-54(24-42(3)4)69(108)97-62(78(117)118)39-121-36-48-26-46-25-47(27-48)35-120-38-61(75(114)90-53)96-66(105)51(13-9-21-84-79(81)82)87-70(109)55(28-45-15-17-50(101)18-16-45)93-76(115)63-14-10-22-98(63)77(116)58(29-44-11-7-6-8-12-44)94-73(112)59(33-99)95-74(113)60(37-119-34-46)86-43(5)100/h6-8,11-12,15-18,25-27,32,40-42,51-63,99,101H,9-10,13-14,19-24,28-31,33-39H2,1-5H3,(H2,80,102)(H,83,85)(H,86,100)(H,87,109)(H,88,110)(H,89,111)(H,90,114)(H,91,107)(H,92,106)(H,93,115)(H,94,112)(H,95,113)(H,96,105)(H,97,108)(H,103,104)(H,117,118)(H4,81,82,84)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/s2
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0.390n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate additio...


J Med Chem 61: 2823-2836 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50256288
PNG
(CHEMBL4085408)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N4CCC[C@H]4C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)cc(CSC[C@H](NC1=O)C(=O)N[C@@H](C)C(O)=O)c3)C(C)C
Show InChI InChI=1/C99H132N22O24S3/c1-7-52(4)81-95(141)117-72(89(135)106-54(6)98(144)145)48-146-45-59-35-60-37-61(36-59)47-148-50-74(91(137)118-80(51(2)3)94(140)112-66(39-57-24-28-62(122)29-25-57)85(131)113-71(41-58-26-30-63(123)31-27-58)97(143)121-34-16-23-76(121)93(139)111-69(44-79(126)127)88(134)119-81)116-83(129)64(21-14-32-105-99(103)104)107-84(130)65(38-55-17-10-8-11-18-55)110-92(138)75-22-15-33-120(75)96(142)70(40-56-19-12-9-13-20-56)114-87(133)68(43-78(102)125)108-86(132)67(42-77(101)124)109-90(136)73(49-147-46-60)115-82(128)53(5)100/h8-13,17-20,24-31,35-37,51-54,64-76,80-81,122-123H,7,14-16,21-23,32-34,38-50,100H2,1-6H3,(H2,101,124)(H2,102,125)(H,106,135)(H,107,130)(H,108,132)(H,109,136)(H,110,138)(H,111,139)(H,112,140)(H,113,131)(H,114,133)(H,115,128)(H,116,129)(H,117,141)(H,118,137)(H,119,134)(H,126,127)(H,144,145)(H4,103,104,105)/t52-,53-,54-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,80-,81-/s2
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0.440n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate additio...


J Med Chem 61: 2823-2836 (2018)

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=1/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-/s2
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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)


Article DOI: 10.1074/jbc.M607913200
BindingDB Entry DOI: 10.7270/Q2BG2R3R
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=1/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=1/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)


Article DOI: 10.1074/jbc.M607913200
BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241503
PNG
(US9409908, 135 | US9951071, Example 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=1/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+/s2
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0.560 -13.1n/an/an/an/an/an/a37



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 US9409908 (2016)


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


(Homo sapiens (Human))
BDBM241503
PNG
(US9409908, 135 | US9951071, Example 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=1/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+/s2
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0.560n/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 US9951071 (2018)

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=1/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)


Article DOI: 10.1074/jbc.M607913200
BindingDB Entry DOI: 10.7270/Q2BG2R3R
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=1/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+/s2
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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=1/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-/s2
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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)


Article DOI: 10.1074/jbc.M607913200
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
Show InChI InChI=1/C35H35ClFN9O2/c1-43(2)25-13-16-44(17-14-25)30-7-3-5-27-26(30)15-18-45(35(48)29-21-46(42-41-29)31-8-4-6-28(36)32(31)37)33(27)34(47)40-24-11-9-22(10-12-24)23-19-38-39-20-23/h3-12,19-21,25,33H,13-18H2,1-2H3,(H,38,39)(H,40,47)/t33-/s2
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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)


Article DOI: 10.1074/jbc.M607913200
BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241394
PNG
(US9409908, 26 | US9951071, Example 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=1/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+/s2
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1 -12.3n/an/an/an/an/an/a25



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 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=1/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+/s2
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1n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


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


ACS Med Chem Lett 5: 286-7 (2014)


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


(Homo sapiens (Human))
BDBM241405
PNG
(US9409908, 37 | US9951071, Example 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=1/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+/s2
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1 -12.3n/an/an/an/an/an/a25



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 US9409908 (2016)


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


(Homo sapiens (Human))
BDBM241422
PNG
(US9409908, 54 | US9951071, Example 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=1/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+/s2
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1 -12.8n/an/an/an/an/an/a37



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 US9409908 (2016)


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


(Homo sapiens (Human))
BDBM241566
PNG
(US9409908, 198 | US9951071, Example 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=1/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+/s2
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1 -12.8n/an/an/an/an/an/a37



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 US9409908 (2016)


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


(Homo sapiens (Human))
BDBM241566
PNG
(US9409908, 198 | US9951071, Example 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=1/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+/s2
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1n/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 US9951071 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241389
PNG
(US9409908, 21 | US9951071, Example 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=1/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+/s2
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1 -12.3n/an/an/an/an/an/a25



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 US9409908 (2016)


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


(Homo sapiens (Human))
BDBM241380
PNG
(US9409908, 12 | US9951071, Example 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=1/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+/s2
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1n/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 US9951071 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241384
PNG
(US9409908, 16 | US9951071, Example 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=1/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+/s2
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1n/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 US9951071 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241389
PNG
(US9409908, 21 | US9951071, Example 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=1/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+/s2
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1n/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 US9951071 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241394
PNG
(US9409908, 26 | US9951071, Example 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=1/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+/s2
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1n/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 US9951071 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241405
PNG
(US9409908, 37 | US9951071, Example 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=1/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+/s2
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1n/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 US9951071 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241422
PNG
(US9409908, 54 | US9951071, Example 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=1/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+/s2
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1n/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 US9951071 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241449
PNG
(US9409908, 81 | US9951071, Example 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=1/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+/s2
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1n/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 US9951071 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241454
PNG
(US9409908, 86 | US9951071, Example 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=1/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+/s2
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1n/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 US9951071 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241384
PNG
(US9409908, 16 | US9951071, Example 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=1/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+/s2
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1 -12.3n/an/an/an/an/an/a25



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 US9409908 (2016)


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


(Homo sapiens (Human))
BDBM241380
PNG
(US9409908, 12 | US9951071, Example 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=1/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+/s2
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1 -12.3n/an/an/an/an/an/a25



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 US9409908 (2016)


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


(Homo sapiens (Human))
BDBM241378
PNG
(US9409908, 10 | US9951071, Example 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=1/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+/s2
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1 -12.3n/an/an/an/an/an/a25



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 US9409908 (2016)


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


(Homo sapiens (Human))
BDBM241372
PNG
(US9409908, 4 | US9951071, Example 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=1/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+/s2
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1 -12.3n/an/an/an/an/an/a25



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 US9409908 (2016)


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


(Homo sapiens (Human))
BDBM241371
PNG
(US9409908, 3 | US9951071, Example 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=1/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+/s2
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1 -12.3n/an/an/an/an/an/a25



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 US9409908 (2016)


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


(Homo sapiens (Human))
BDBM241454
PNG
(US9409908, 86 | US9951071, Example 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=1/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+/s2
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1 -12.8n/an/an/an/an/an/a37



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 US9409908 (2016)


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


(Homo sapiens (Human))
BDBM241449
PNG
(US9409908, 81 | US9951071, Example 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=1/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+/s2
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1 -12.8n/an/an/an/an/an/a37



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 US9409908 (2016)


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


(Homo sapiens (Human))
BDBM241371
PNG
(US9409908, 3 | US9951071, Example 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=1/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+/s2
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1n/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 US9951071 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241372
PNG
(US9409908, 4 | US9951071, Example 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=1/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+/s2
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1n/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 US9951071 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241378
PNG
(US9409908, 10 | US9951071, Example 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=1/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+/s2
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1n/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 US9951071 (2018)

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=1/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-/s2
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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)


Article DOI: 10.1074/jbc.M607913200
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=1/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)


Article DOI: 10.1074/jbc.M607913200
BindingDB Entry DOI: 10.7270/Q2BG2R3R
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM241558
PNG
(US9409908, 190 | US9951071, Example 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=1/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+/s2
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1.11 -12.7n/an/an/an/an/an/a37



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 US9409908 (2016)


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