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Compile Data Set for Download or QSAR

Found 144 hits with Last Name = 'afosah' and Initial = 'dk'   
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
Neutrophil elastase


(Homo sapiens (Human))
BDBM50425968
PNG
(CHEMBL2314388)
Show SMILES Oc1c(OS([O-])(=O)=O)cc(cc1OS([O-])(=O)=O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(OS([O-])(=O)=O)c(O)c(OS([O-])(=O)=O)c2)[C@H](OC(=O)c2cc(OS([O-])(=O)=O)c(O)c(OS([O-])(=O)=O)c2)[C@@H](OC(=O)c2cc(OS([O-])(=O)=O)c(O)c(OS([O-])(=O)=O)c2)[C@@H]1OC(=O)c1cc(OS([O-])(=O)=O)c(O)c(OS([O-])(=O)=O)c1 |r|
Show InChI InChI=1S/C41H32O56S10/c42-28-17(88-98(52,53)54)1-12(2-18(28)89-99(55,56)57)36(47)82-11-27-33(84-37(48)13-3-19(90-100(58,59)60)29(43)20(4-13)91-101(61,62)63)34(85-38(49)14-5-21(92-102(64,65)66)30(44)22(6-14)93-103(67,68)69)35(86-39(50)15-7-23(94-104(70,71)72)31(45)24(8-15)95-105(73,74)75)41(83-27)87-40(51)16-9-25(96-106(76,77)78)32(46)26(10-16)97-107(79,80)81/h1-10,27,33-35,41-46H,11H2,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)/p-10/t27-,33-,34+,35-,41+/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition


J Med Chem 62: 5501-5511 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00379
BindingDB Entry DOI: 10.7270/Q2DR2ZR4
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50501886
PNG
(CHEMBL4475009)
Show SMILES [Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[#8-]S(=O)(=O)[#8]-c1cc(-[#8]-[#6]-[#6]-[#8]-c2cc(ccc2-[#8]S([#8-])(=O)=O)-c2oc3cc(-[#8]S([#8-])(=O)=O)cc(-[#8]-[#6]-[#6]-[#8]-c4cc(-[#8]S([#8-])(=O)=O)cc5oc(-c6ccc(-[#8]S([#8-])(=O)=O)c(-[#8]S([#8-])(=O)=O)c6)c(-[#8]S([#8-])(=O)=O)c(=O)c45)c3c(=O)c2-[#8]S([#8-])(=O)=O)c2c(c1)oc(-c1ccc(-[#8]S([#8-])(=O)=O)c(-[#8]S([#8-])(=O)=O)c1)c(-[#8]S([#8-])(=O)=O)c2=O
Show InChI InChI=1S/C49H34O54S11/c50-41-39-33(88-9-10-89-34-16-25(95-106(59,60)61)19-37-40(34)43(52)49(103-114(83,84)85)46(92-37)22-3-6-28(98-109(68,69)70)31(13-22)100-111(74,75)76)15-24(94-105(56,57)58)17-35(39)90-44(47(41)101-112(77,78)79)20-1-4-26(96-107(62,63)64)29(11-20)86-7-8-87-32-14-23(93-104(53,54)55)18-36-38(32)42(51)48(102-113(80,81)82)45(91-36)21-2-5-27(97-108(65,66)67)30(12-21)99-110(71,72)73/h1-6,11-19H,7-10H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)/p-11
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n/an/a 140n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition


J Med Chem 62: 5501-5511 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00379
BindingDB Entry DOI: 10.7270/Q2DR2ZR4
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50260048
PNG
(CHEMBL4084933)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)Oc1cc(OCc2ccc(COc3cc(OS([O-])(=O)=O)cc4oc(-c5ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c5)c(OS([O-])(=O)=O)c(=O)c34)cc2)c2c(c1)oc(-c1ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c1)c(OS([O-])(=O)=O)c2=O
Show InChI InChI=1S/C38H26O38S8/c39-33-31-27(11-21(69-77(41,42)43)13-29(31)67-35(37(33)75-83(59,60)61)19-5-7-23(71-79(47,48)49)25(9-19)73-81(53,54)55)65-15-17-1-2-18(4-3-17)16-66-28-12-22(70-78(44,45)46)14-30-32(28)34(40)38(76-84(62,63)64)36(68-30)20-6-8-24(72-80(50,51)52)26(10-20)74-82(56,57)58/h1-14H,15-16H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/p-8
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n/an/a 230n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition


J Med Chem 62: 5501-5511 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00379
BindingDB Entry DOI: 10.7270/Q2DR2ZR4
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50501891
PNG
(CHEMBL4538120)
Show SMILES [Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[#8-]S(=O)(=O)[#8]-c1cc(-[#8]-[#6]-[#6]-[#6]-[#8]-c2cc(-[#8]S([#8-])(=O)=O)cc3oc(-c4ccc(-[#8]S([#8-])(=O)=O)c(-[#8]S([#8-])(=O)=O)c4)c(-[#8]S([#8-])(=O)=O)c(=O)c23)c2c(c1)oc(-c1ccc(-[#8]S([#8-])(=O)=O)c(-[#8]S([#8-])(=O)=O)c1)c(-[#8]S([#8-])(=O)=O)c2=O
Show InChI InChI=1S/C33H24O38S8/c34-28-26-22(10-16(64-72(36,37)38)12-24(26)62-30(32(28)70-78(54,55)56)14-2-4-18(66-74(42,43)44)20(8-14)68-76(48,49)50)60-6-1-7-61-23-11-17(65-73(39,40)41)13-25-27(23)29(35)33(71-79(57,58)59)31(63-25)15-3-5-19(67-75(45,46)47)21(9-15)69-77(51,52)53/h2-5,8-13H,1,6-7H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/p-8
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n/an/a 250n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition


J Med Chem 62: 5501-5511 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00379
BindingDB Entry DOI: 10.7270/Q2DR2ZR4
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50260045
PNG
(CHEMBL4103815)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].Cc1cc(COc2cc(OS([O-])(=O)=O)cc3oc(-c4ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c4)c(OS([O-])(=O)=O)c(=O)c23)c(C)cc1COc1cc(OS([O-])(=O)=O)cc2oc(-c3ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c3)c(OS([O-])(=O)=O)c(=O)c12
Show InChI InChI=1S/C40H30O38S8/c1-17-7-22(16-68-30-12-24(72-80(46,47)48)14-32-34(30)36(42)40(78-86(64,65)66)38(70-32)20-4-6-26(74-82(52,53)54)28(10-20)76-84(58,59)60)18(2)8-21(17)15-67-29-11-23(71-79(43,44)45)13-31-33(29)35(41)39(77-85(61,62)63)37(69-31)19-3-5-25(73-81(49,50)51)27(9-19)75-83(55,56)57/h3-14H,15-16H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/p-8
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n/an/a 320n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition


J Med Chem 62: 5501-5511 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00379
BindingDB Entry DOI: 10.7270/Q2DR2ZR4
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50260052
PNG
(CHEMBL4079552)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)Oc1cc(OCc2cccc(COc3cc(OS([O-])(=O)=O)cc4oc(-c5ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c5)c(OS([O-])(=O)=O)c(=O)c34)c2)c2c(c1)oc(-c1ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c1)c(OS([O-])(=O)=O)c2=O
Show InChI InChI=1S/C38H26O38S8/c39-33-31-27(11-21(69-77(41,42)43)13-29(31)67-35(37(33)75-83(59,60)61)19-4-6-23(71-79(47,48)49)25(9-19)73-81(53,54)55)65-15-17-2-1-3-18(8-17)16-66-28-12-22(70-78(44,45)46)14-30-32(28)34(40)38(76-84(62,63)64)36(68-30)20-5-7-24(72-80(50,51)52)26(10-20)74-82(56,57)58/h1-14H,15-16H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/p-8
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n/an/a 640n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition


J Med Chem 62: 5501-5511 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00379
BindingDB Entry DOI: 10.7270/Q2DR2ZR4
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50260049
PNG
(CHEMBL4104474)
Show SMILES [Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)Oc1ccc(cc1)-c1cc(=O)c2c(OCc3cccc(COc4cc(OS([O-])(=O)=O)cc5oc(cc(=O)c45)-c4ccc(OS([O-])(=O)=O)cc4)n3)cc(OS([O-])(=O)=O)cc2o1
Show InChI InChI=1S/C37H25NO22S4/c39-28-16-30(20-4-8-24(9-5-20)57-61(41,42)43)55-34-14-26(59-63(47,48)49)12-32(36(28)34)53-18-22-2-1-3-23(38-22)19-54-33-13-27(60-64(50,51)52)15-35-37(33)29(40)17-31(56-35)21-6-10-25(11-7-21)58-62(44,45)46/h1-17H,18-19H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/p-4
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n/an/a 690n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition


J Med Chem 62: 5501-5511 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00379
BindingDB Entry DOI: 10.7270/Q2DR2ZR4
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50260053
PNG
(CHEMBL4076224)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)Oc1cc(OCc2cccc(COc3cc(OS([O-])(=O)=O)cc4oc(-c5ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c5)c(OS([O-])(=O)=O)c(=O)c34)n2)c2c(c1)oc(-c1ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c1)c(OS([O-])(=O)=O)c2=O
Show InChI InChI=1S/C37H25NO38S8/c39-32-30-26(10-20(69-77(41,42)43)12-28(30)67-34(36(32)75-83(59,60)61)16-4-6-22(71-79(47,48)49)24(8-16)73-81(53,54)55)65-14-18-2-1-3-19(38-18)15-66-27-11-21(70-78(44,45)46)13-29-31(27)33(40)37(76-84(62,63)64)35(68-29)17-5-7-23(72-80(50,51)52)25(9-17)74-82(56,57)58/h1-13H,14-15H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/p-8
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n/an/a 810n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition


J Med Chem 62: 5501-5511 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00379
BindingDB Entry DOI: 10.7270/Q2DR2ZR4
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens (Human))
BDBM50260049
PNG
(CHEMBL4104474)
Show SMILES [Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)Oc1ccc(cc1)-c1cc(=O)c2c(OCc3cccc(COc4cc(OS([O-])(=O)=O)cc5oc(cc(=O)c45)-c4ccc(OS([O-])(=O)=O)cc4)n3)cc(OS([O-])(=O)=O)cc2o1
Show InChI InChI=1S/C37H25NO22S4/c39-28-16-30(20-4-8-24(9-5-20)57-61(41,42)43)55-34-14-26(59-63(47,48)49)12-32(36(28)34)53-18-22-2-1-3-23(38-22)19-54-33-13-27(60-64(50,51)52)15-35-37(33)29(40)17-31(56-35)21-6-10-25(11-7-21)58-62(44,45)46/h1-17H,18-19H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/p-4
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n/an/a 1.10E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte cathepsin G using S7388 as substrate preincubated for 5 mins followed by substrate addition


J Med Chem 62: 5501-5511 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00379
BindingDB Entry DOI: 10.7270/Q2DR2ZR4
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455303
PNG
(CHEMBL4218956)
Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r|
Show InChI InChI=1S/C66H93N13O25/c1-5-34(4)55(78-59(96)41(21-26-53(89)90)71-56(93)38(18-23-50(83)84)72-61(98)44(29-35-10-7-6-8-11-35)77-63(100)46(31-54(91)92)69-49(82)32-67)65(102)79-27-9-12-47(79)64(101)73-40(20-25-52(87)88)57(94)70-39(19-24-51(85)86)58(95)76-45(30-36-13-15-37(80)16-14-36)62(99)75-43(28-33(2)3)60(97)74-42(66(103)104)17-22-48(68)81/h6-8,10-11,13-16,33-34,38-47,55,80H,5,9,12,17-32,67H2,1-4H3,(H2,68,81)(H,69,82)(H,70,94)(H,71,93)(H,72,98)(H,73,101)(H,74,97)(H,75,99)(H,76,95)(H,77,100)(H,78,96)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,103,104)/t34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,55+/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Partial allosteric inhibition of human thrombin using S-23666 as substrate measured after 1 min by fibrometric method


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455284
PNG
(CHEMBL4210645)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6])c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C33H32O13S/c1-5-40-32(34)30-19(3)44-23-17-27(42-13-12-20-10-8-7-9-11-20)26(14-21(23)30)43-18-29-31(33(35)41-6-2)22-15-28(46-47(36,37)38)25(39-4)16-24(22)45-29/h7-11,14-17H,5-6,12-13,18H2,1-4H3,(H,36,37,38)/p-1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition measured in absence of exosite 2...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455284
PNG
(CHEMBL4210645)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6])c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C33H32O13S/c1-5-40-32(34)30-19(3)44-23-17-27(42-13-12-20-10-8-7-9-11-20)26(14-21(23)30)43-18-29-31(33(35)41-6-2)22-15-28(46-47(36,37)38)25(39-4)16-24(22)45-29/h7-11,14-17H,5-6,12-13,18H2,1-4H3,(H,36,37,38)/p-1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition measured in absence of exosite 1...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455284
PNG
(CHEMBL4210645)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6])c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C33H32O13S/c1-5-40-32(34)30-19(3)44-23-17-27(42-13-12-20-10-8-7-9-11-20)26(14-21(23)30)43-18-29-31(33(35)41-6-2)22-15-28(46-47(36,37)38)25(39-4)16-24(22)45-29/h7-11,14-17H,5-6,12-13,18H2,1-4H3,(H,36,37,38)/p-1
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Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition measured in presence of 30 uM ex...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50260058
PNG
(CHEMBL4095129)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)Oc1cc(OCCCCOc2cc(OS([O-])(=O)=O)cc3oc(-c4ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c4)c(OS([O-])(=O)=O)c(=O)c23)c2c(c1)oc(-c1ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c1)c(OS([O-])(=O)=O)c2=O
Show InChI InChI=1S/C34H26O38S8/c35-29-27-23(11-17(65-73(37,38)39)13-25(27)63-31(33(29)71-79(55,56)57)15-3-5-19(67-75(43,44)45)21(9-15)69-77(49,50)51)61-7-1-2-8-62-24-12-18(66-74(40,41)42)14-26-28(24)30(36)34(72-80(58,59)60)32(64-26)16-4-6-20(68-76(46,47)48)22(10-16)70-78(52,53)54/h3-6,9-14H,1-2,7-8H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/p-8
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n/an/a 1.56E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition


J Med Chem 62: 5501-5511 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00379
BindingDB Entry DOI: 10.7270/Q2DR2ZR4
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455284
PNG
(CHEMBL4210645)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6])c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C33H32O13S/c1-5-40-32(34)30-19(3)44-23-17-27(42-13-12-20-10-8-7-9-11-20)26(14-21(23)30)43-18-29-31(33(35)41-6-2)22-15-28(46-47(36,37)38)25(39-4)16-24(22)45-29/h7-11,14-17H,5-6,12-13,18H2,1-4H3,(H,36,37,38)/p-1
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Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition measured in presence of 15 uM ex...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455284
PNG
(CHEMBL4210645)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6])c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C33H32O13S/c1-5-40-32(34)30-19(3)44-23-17-27(42-13-12-20-10-8-7-9-11-20)26(14-21(23)30)43-18-29-31(33(35)41-6-2)22-15-28(46-47(36,37)38)25(39-4)16-24(22)45-29/h7-11,14-17H,5-6,12-13,18H2,1-4H3,(H,36,37,38)/p-1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectropho...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455289
PNG
(CHEMBL4212514)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6]-[#6]-5-[#6]-[#6]-[#6]-[#6]-[#6]-5)c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C38H40O13S/c1-4-44-37(39)35-23(3)49-28-18-31(46-20-24-12-8-6-9-13-24)30(16-26(28)35)48-22-34-36(38(40)45-5-2)27-17-33(51-52(41,42)43)32(19-29(27)50-34)47-21-25-14-10-7-11-15-25/h6,8-9,12-13,16-19,25H,4-5,7,10-11,14-15,20-22H2,1-3H3,(H,41,42,43)/p-1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition measured in absence of exosite 1...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455289
PNG
(CHEMBL4212514)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6]-[#6]-5-[#6]-[#6]-[#6]-[#6]-[#6]-5)c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C38H40O13S/c1-4-44-37(39)35-23(3)49-28-18-31(46-20-24-12-8-6-9-13-24)30(16-26(28)35)48-22-34-36(38(40)45-5-2)27-17-33(51-52(41,42)43)32(19-29(27)50-34)47-21-25-14-10-7-11-15-25/h6,8-9,12-13,16-19,25H,4-5,7,10-11,14-15,20-22H2,1-3H3,(H,41,42,43)/p-1
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Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition measured in absence of exosite 2...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455292
PNG
(CHEMBL4215598)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6])c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C32H30O13S/c1-5-39-31(33)29-18(3)43-22-15-26(41-16-19-10-8-7-9-11-19)25(12-20(22)29)42-17-28-30(32(34)40-6-2)21-13-27(45-46(35,36)37)24(38-4)14-23(21)44-28/h7-15H,5-6,16-17H2,1-4H3,(H,35,36,37)/p-1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectropho...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50501887
PNG
(CHEMBL4454043)
Show SMILES [Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[#8-]S(=O)(=O)[#8]-c1cc(-[#8]-[#6]-[#6]-[#6]-[#8]-c2cc(ccc2-[#8]S([#8-])(=O)=O)-c2oc3cc(-[#8]S([#8-])(=O)=O)cc(-[#8]-[#6]-[#6]-[#6]-[#8]-c4cc(-[#8]S([#8-])(=O)=O)cc5oc(-c6ccc(-[#8]S([#8-])(=O)=O)c(-[#8]S([#8-])(=O)=O)c6)c(-[#8]S([#8-])(=O)=O)c(=O)c45)c3c(=O)c2-[#8]S([#8-])(=O)=O)c2c(c1)oc(-c1ccc(-[#8]S([#8-])(=O)=O)c(-[#8]S([#8-])(=O)=O)c1)c(-[#8]S([#8-])(=O)=O)c2=O
Show InChI InChI=1S/C51H38O54S11/c52-43-40-35(90-11-2-12-91-36-18-27(97-108(61,62)63)21-39-42(36)45(54)51(105-116(85,86)87)48(94-39)24-5-8-30(100-111(70,71)72)33(15-24)102-113(76,77)78)17-25(95-106(55,56)57)19-37(40)92-46(49(43)103-114(79,80)81)22-3-6-28(98-109(64,65)66)31(13-22)88-9-1-10-89-34-16-26(96-107(58,59)60)20-38-41(34)44(53)50(104-115(82,83)84)47(93-38)23-4-7-29(99-110(67,68)69)32(14-23)101-112(73,74)75/h3-8,13-21H,1-2,9-12H2,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)/p-11
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n/an/a 2.19E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition


J Med Chem 62: 5501-5511 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00379
BindingDB Entry DOI: 10.7270/Q2DR2ZR4
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455293
PNG
(CHEMBL4208688)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-c3ccc(-[#8]-[#6](-[#6])-[#6])cc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6])c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C35H36O14S/c1-7-42-34(36)32-20(5)47-25-16-29(44-17-21-9-11-22(12-10-21)46-19(3)4)28(13-23(25)32)45-18-31-33(35(37)43-8-2)24-14-30(49-50(38,39)40)27(41-6)15-26(24)48-31/h9-16,19H,7-8,17-18H2,1-6H3,(H,38,39,40)/p-1
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Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectropho...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455291
PNG
(CHEMBL4214824)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-[#6]-3-[#6]-[#6]-[#6]-[#6]-[#6]-3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6])c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C32H36O13S/c1-5-39-31(33)29-18(3)43-22-15-26(41-16-19-10-8-7-9-11-19)25(12-20(22)29)42-17-28-30(32(34)40-6-2)21-13-27(45-46(35,36)37)24(38-4)14-23(21)44-28/h12-15,19H,5-11,16-17H2,1-4H3,(H,35,36,37)/p-1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectropho...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455294
PNG
(CHEMBL4203810)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-c3cccc(-[#8]-[#6](-[#6])-[#6])c3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6])c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C35H36O14S/c1-7-42-34(36)32-20(5)47-25-16-29(44-17-21-10-9-11-22(12-21)46-19(3)4)28(13-23(25)32)45-18-31-33(35(37)43-8-2)24-14-30(49-50(38,39)40)27(41-6)15-26(24)48-31/h9-16,19H,7-8,17-18H2,1-6H3,(H,38,39,40)/p-1
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Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectropho...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455285
PNG
(CHEMBL4207062)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6]-[#8]-c2cc3c(-[#6](=O)-[#8]-[#6]-c4ccc(-[#8]-[#6]-[#8]-[#6])cc4)c(-[#6])oc3cc2-[#8]-[#6])oc2cc(-[#8]-[#6])c(-[#8]S([#8-])(=O)=O)cc12
Show InChI InChI=1S/C33H32O15S/c1-6-42-33(35)31-22-12-28(48-49(36,37)38)26(41-5)14-24(22)47-29(31)16-43-27-11-21-23(13-25(27)40-4)46-18(2)30(21)32(34)44-15-19-7-9-20(10-8-19)45-17-39-3/h7-14H,6,15-17H2,1-5H3,(H,36,37,38)/p-1
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Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectropho...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455289
PNG
(CHEMBL4212514)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6]-[#6]-5-[#6]-[#6]-[#6]-[#6]-[#6]-5)c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C38H40O13S/c1-4-44-37(39)35-23(3)49-28-18-31(46-20-24-12-8-6-9-13-24)30(16-26(28)35)48-22-34-36(38(40)45-5-2)27-17-33(51-52(41,42)43)32(19-29(27)50-34)47-21-25-14-10-7-11-15-25/h6,8-9,12-13,16-19,25H,4-5,7,10-11,14-15,20-22H2,1-3H3,(H,41,42,43)/p-1
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Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition measured in presence of 50 uM ex...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455289
PNG
(CHEMBL4212514)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6]-[#6]-5-[#6]-[#6]-[#6]-[#6]-[#6]-5)c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C38H40O13S/c1-4-44-37(39)35-23(3)49-28-18-31(46-20-24-12-8-6-9-13-24)30(16-26(28)35)48-22-34-36(38(40)45-5-2)27-17-33(51-52(41,42)43)32(19-29(27)50-34)47-21-25-14-10-7-11-15-25/h6,8-9,12-13,16-19,25H,4-5,7,10-11,14-15,20-22H2,1-3H3,(H,41,42,43)/p-1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition measured in presence of 5 uM exo...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50260051
PNG
(CHEMBL4102885)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)Oc1cc(OCc2ccc(cc2)-c2ccc(COc3cc(OS([O-])(=O)=O)cc4oc(-c5ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c5)c(OS([O-])(=O)=O)c(=O)c34)cc2)c2c(c1)oc(-c1ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c1)c(OS([O-])(=O)=O)c2=O
Show InChI InChI=1S/C44H30O38S8/c45-39-37-33(15-27(75-83(47,48)49)17-35(37)73-41(43(39)81-89(65,66)67)25-9-11-29(77-85(53,54)55)31(13-25)79-87(59,60)61)71-19-21-1-5-23(6-2-21)24-7-3-22(4-8-24)20-72-34-16-28(76-84(50,51)52)18-36-38(34)40(46)44(82-90(68,69)70)42(74-36)26-10-12-30(78-86(56,57)58)32(14-26)80-88(62,63)64/h1-18H,19-20H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)/p-8
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n/an/a 2.65E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition


J Med Chem 62: 5501-5511 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00379
BindingDB Entry DOI: 10.7270/Q2DR2ZR4
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455289
PNG
(CHEMBL4212514)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6]-[#6]-5-[#6]-[#6]-[#6]-[#6]-[#6]-5)c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C38H40O13S/c1-4-44-37(39)35-23(3)49-28-18-31(46-20-24-12-8-6-9-13-24)30(16-26(28)35)48-22-34-36(38(40)45-5-2)27-17-33(51-52(41,42)43)32(19-29(27)50-34)47-21-25-14-10-7-11-15-25/h6,8-9,12-13,16-19,25H,4-5,7,10-11,14-15,20-22H2,1-3H3,(H,41,42,43)/p-1
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n/an/a 2.70E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition measured in presence of 10 uM ex...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455284
PNG
(CHEMBL4210645)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6])c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C33H32O13S/c1-5-40-32(34)30-19(3)44-23-17-27(42-13-12-20-10-8-7-9-11-20)26(14-21(23)30)43-18-29-31(33(35)41-6-2)22-15-28(46-47(36,37)38)25(39-4)16-24(22)45-29/h7-11,14-17H,5-6,12-13,18H2,1-4H3,(H,36,37,38)/p-1
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n/an/a 2.70E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition measured in presence of 5 uM exo...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50260048
PNG
(CHEMBL4084933)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)Oc1cc(OCc2ccc(COc3cc(OS([O-])(=O)=O)cc4oc(-c5ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c5)c(OS([O-])(=O)=O)c(=O)c34)cc2)c2c(c1)oc(-c1ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c1)c(OS([O-])(=O)=O)c2=O
Show InChI InChI=1S/C38H26O38S8/c39-33-31-27(11-21(69-77(41,42)43)13-29(31)67-35(37(33)75-83(59,60)61)19-5-7-23(71-79(47,48)49)25(9-19)73-81(53,54)55)65-15-17-1-2-18(4-3-17)16-66-28-12-22(70-78(44,45)46)14-30-32(28)34(40)38(76-84(62,63)64)36(68-30)20-6-8-24(72-80(50,51)52)26(10-20)74-82(56,57)58/h1-14H,15-16H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/p-8
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n/an/a 2.80E+3n/an/an/an/an/an/a



Department of Medicinal Chemistry, and Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University , Richmond, Virginia 23219, United States.

Curated by ChEMBL


Assay Description
Allosteric inhibition of human plasmin using chromogenic substrate spectrozyme PL preincubated for 5 mins followed by substrate addition measured ove...


J Med Chem 60: 641-657 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01474
BindingDB Entry DOI: 10.7270/Q2CF9SJM
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455289
PNG
(CHEMBL4212514)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6]-[#6]-5-[#6]-[#6]-[#6]-[#6]-[#6]-5)c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C38H40O13S/c1-4-44-37(39)35-23(3)49-28-18-31(46-20-24-12-8-6-9-13-24)30(16-26(28)35)48-22-34-36(38(40)45-5-2)27-17-33(51-52(41,42)43)32(19-29(27)50-34)47-21-25-14-10-7-11-15-25/h6,8-9,12-13,16-19,25H,4-5,7,10-11,14-15,20-22H2,1-3H3,(H,41,42,43)/p-1
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n/an/a 2.80E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition measured in presence of 20 uM ex...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455289
PNG
(CHEMBL4212514)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6]-[#6]-5-[#6]-[#6]-[#6]-[#6]-[#6]-5)c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C38H40O13S/c1-4-44-37(39)35-23(3)49-28-18-31(46-20-24-12-8-6-9-13-24)30(16-26(28)35)48-22-34-36(38(40)45-5-2)27-17-33(51-52(41,42)43)32(19-29(27)50-34)47-21-25-14-10-7-11-15-25/h6,8-9,12-13,16-19,25H,4-5,7,10-11,14-15,20-22H2,1-3H3,(H,41,42,43)/p-1
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n/an/a 2.90E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition measured in presence of 30 uM ex...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455297
PNG
(CHEMBL4218791)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6]-[#8]-c2cc3c(-[#6](=O)-[#8]-[#6]-[#6]-c4ccccc4)c(-[#6])oc3cc2-[#8]-[#6])oc2cc(-[#8]-[#6])c(-[#8]S([#8-])(=O)=O)cc12
Show InChI InChI=1S/C32H30O13S/c1-5-40-32(34)30-21-14-27(45-46(35,36)37)25(39-4)16-23(21)44-28(30)17-42-26-13-20-22(15-24(26)38-3)43-18(2)29(20)31(33)41-12-11-19-9-7-6-8-10-19/h6-10,13-16H,5,11-12,17H2,1-4H3,(H,35,36,37)/p-1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectropho...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50501893
PNG
(CHEMBL4435942)
Show SMILES [Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[#8-]S(=O)(=O)[#8]-c1ccc(c(-[#8]S([#8-])(=O)=O)c1)-c1oc2cc(-[#8]S([#8-])(=O)=O)cc(-[#8]-[#6]-[#6]-[#6]-[#8]-c3cc(-[#8]S([#8-])(=O)=O)cc4oc(-c5ccc(-[#8]S([#8-])(=O)=O)cc5-[#8]S([#8-])(=O)=O)c(-[#8]S([#8-])(=O)=O)c(=O)c34)c2c(=O)c1-[#8]S([#8-])(=O)=O
Show InChI InChI=1S/C33H24O38S8/c34-28-26-22(10-16(66-74(42,43)44)12-24(26)62-30(32(28)70-78(54,55)56)18-4-2-14(64-72(36,37)38)8-20(18)68-76(48,49)50)60-6-1-7-61-23-11-17(67-75(45,46)47)13-25-27(23)29(35)33(71-79(57,58)59)31(63-25)19-5-3-15(65-73(39,40)41)9-21(19)69-77(51,52)53/h2-5,8-13H,1,6-7H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/p-8
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n/an/a 3.23E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition


J Med Chem 62: 5501-5511 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00379
BindingDB Entry DOI: 10.7270/Q2DR2ZR4
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455308
PNG
(CHEMBL4203401)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-c3ccc(-[#8]-[#6]-[#8]-[#6])cc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6])c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C34H34O15S/c1-6-42-33(35)31-19(3)47-24-15-28(44-16-20-8-10-21(11-9-20)46-18-40-4)27(12-22(24)31)45-17-30-32(34(36)43-7-2)23-13-29(49-50(37,38)39)26(41-5)14-25(23)48-30/h8-15H,6-7,16-18H2,1-5H3,(H,37,38,39)/p-1
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n/an/a 3.30E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectropho...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455284
PNG
(CHEMBL4210645)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6])c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C33H32O13S/c1-5-40-32(34)30-19(3)44-23-17-27(42-13-12-20-10-8-7-9-11-20)26(14-21(23)30)43-18-29-31(33(35)41-6-2)22-15-28(46-47(36,37)38)25(39-4)16-24(22)45-29/h7-11,14-17H,5-6,12-13,18H2,1-4H3,(H,36,37,38)/p-1
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n/an/a 3.30E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition measured in presence of 10 uM ex...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455284
PNG
(CHEMBL4210645)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6])c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C33H32O13S/c1-5-40-32(34)30-19(3)44-23-17-27(42-13-12-20-10-8-7-9-11-20)26(14-21(23)30)43-18-29-31(33(35)41-6-2)22-15-28(46-47(36,37)38)25(39-4)16-24(22)45-29/h7-11,14-17H,5-6,12-13,18H2,1-4H3,(H,36,37,38)/p-1
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n/an/a 3.40E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition measured in presence of 20 uM ex...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455289
PNG
(CHEMBL4212514)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6]-[#6]-5-[#6]-[#6]-[#6]-[#6]-[#6]-5)c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C38H40O13S/c1-4-44-37(39)35-23(3)49-28-18-31(46-20-24-12-8-6-9-13-24)30(16-26(28)35)48-22-34-36(38(40)45-5-2)27-17-33(51-52(41,42)43)32(19-29(27)50-34)47-21-25-14-10-7-11-15-25/h6,8-9,12-13,16-19,25H,4-5,7,10-11,14-15,20-22H2,1-3H3,(H,41,42,43)/p-1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition measured in presence of 15 uM ex...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455289
PNG
(CHEMBL4212514)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6]-[#6]-5-[#6]-[#6]-[#6]-[#6]-[#6]-5)c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C38H40O13S/c1-4-44-37(39)35-23(3)49-28-18-31(46-20-24-12-8-6-9-13-24)30(16-26(28)35)48-22-34-36(38(40)45-5-2)27-17-33(51-52(41,42)43)32(19-29(27)50-34)47-21-25-14-10-7-11-15-25/h6,8-9,12-13,16-19,25H,4-5,7,10-11,14-15,20-22H2,1-3H3,(H,41,42,43)/p-1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectropho...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50260048
PNG
(CHEMBL4084933)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)Oc1cc(OCc2ccc(COc3cc(OS([O-])(=O)=O)cc4oc(-c5ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c5)c(OS([O-])(=O)=O)c(=O)c34)cc2)c2c(c1)oc(-c1ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c1)c(OS([O-])(=O)=O)c2=O
Show InChI InChI=1S/C38H26O38S8/c39-33-31-27(11-21(69-77(41,42)43)13-29(31)67-35(37(33)75-83(59,60)61)19-5-7-23(71-79(47,48)49)25(9-19)73-81(53,54)55)65-15-17-1-2-18(4-3-17)16-66-28-12-22(70-78(44,45)46)14-30-32(28)34(40)38(76-84(62,63)64)36(68-30)20-6-8-24(72-80(50,51)52)26(10-20)74-82(56,57)58/h1-14H,15-16H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/p-8
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n/an/a 3.60E+3n/an/an/an/an/an/a



Department of Medicinal Chemistry, and Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University , Richmond, Virginia 23219, United States.

Curated by ChEMBL


Assay Description
Allosteric inhibition of human plasmin using chromogenic substrate spectrozyme PL preincubated for 5 mins followed by substrate addition measured ove...


J Med Chem 60: 641-657 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01474
BindingDB Entry DOI: 10.7270/Q2CF9SJM
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455295
PNG
(CHEMBL4214371)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6])c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6]-[#6]-5-[#6]-[#6]-[#6]-[#6]-[#6]-5)c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C32H36O13S/c1-5-39-31(33)29-18(3)43-22-14-24(38-4)25(12-20(22)29)42-17-28-30(32(34)40-6-2)21-13-27(45-46(35,36)37)26(15-23(21)44-28)41-16-19-10-8-7-9-11-19/h12-15,19H,5-11,16-17H2,1-4H3,(H,35,36,37)/p-1
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n/an/a 3.80E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectropho...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455307
PNG
(CHEMBL4215073)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-c3cccc(-[#8]-[#6]-[#8]-[#6])c3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6])c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12
Show InChI InChI=1S/C34H34O15S/c1-6-42-33(35)31-19(3)47-24-15-28(44-16-20-9-8-10-21(11-20)46-18-40-4)27(12-22(24)31)45-17-30-32(34(36)43-7-2)23-13-29(49-50(37,38)39)26(41-5)14-25(23)48-30/h8-15H,6-7,16-18H2,1-5H3,(H,37,38,39)/p-1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectropho...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50260048
PNG
(CHEMBL4084933)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)Oc1cc(OCc2ccc(COc3cc(OS([O-])(=O)=O)cc4oc(-c5ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c5)c(OS([O-])(=O)=O)c(=O)c34)cc2)c2c(c1)oc(-c1ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c1)c(OS([O-])(=O)=O)c2=O
Show InChI InChI=1S/C38H26O38S8/c39-33-31-27(11-21(69-77(41,42)43)13-29(31)67-35(37(33)75-83(59,60)61)19-5-7-23(71-79(47,48)49)25(9-19)73-81(53,54)55)65-15-17-1-2-18(4-3-17)16-66-28-12-22(70-78(44,45)46)14-30-32(28)34(40)38(76-84(62,63)64)36(68-30)20-6-8-24(72-80(50,51)52)26(10-20)74-82(56,57)58/h1-14H,15-16H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/p-8
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n/an/a 4.60E+3n/an/an/an/an/an/a



Department of Medicinal Chemistry, and Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University , Richmond, Virginia 23219, United States.

Curated by ChEMBL


Assay Description
Allosteric inhibition of human plasmin using chromogenic substrate spectrozyme PL preincubated for 5 mins followed by substrate addition measured ove...


J Med Chem 60: 641-657 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01474
BindingDB Entry DOI: 10.7270/Q2CF9SJM
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50455296
PNG
(CHEMBL4202710)
Show SMILES [Na;v0+].[#6]-[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6]-[#8]-c2cc3c(-[#6](=O)-[#8]-[#6]-c4ccccc4)c(-[#6])oc3cc2-[#8]-[#6])oc2cc(-[#8]-[#6])c(-[#8]S([#8-])(=O)=O)cc12
Show InChI InChI=1S/C32H30O13S/c1-5-11-40-32(34)30-21-13-27(45-46(35,36)37)25(39-4)15-23(21)44-28(30)17-41-26-12-20-22(14-24(26)38-3)43-18(2)29(20)31(33)42-16-19-9-7-6-8-10-19/h6-10,12-15H,5,11,16-17H2,1-4H3,(H,35,36,37)/p-1
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n/an/a 4.90E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectropho...


Bioorg Med Chem Lett 28: 1101-1105 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50260048
PNG
(CHEMBL4084933)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)Oc1cc(OCc2ccc(COc3cc(OS([O-])(=O)=O)cc4oc(-c5ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c5)c(OS([O-])(=O)=O)c(=O)c34)cc2)c2c(c1)oc(-c1ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c1)c(OS([O-])(=O)=O)c2=O
Show InChI InChI=1S/C38H26O38S8/c39-33-31-27(11-21(69-77(41,42)43)13-29(31)67-35(37(33)75-83(59,60)61)19-5-7-23(71-79(47,48)49)25(9-19)73-81(53,54)55)65-15-17-1-2-18(4-3-17)16-66-28-12-22(70-78(44,45)46)14-30-32(28)34(40)38(76-84(62,63)64)36(68-30)20-6-8-24(72-80(50,51)52)26(10-20)74-82(56,57)58/h1-14H,15-16H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/p-8
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n/an/a 6.10E+3n/an/an/an/an/an/a



Department of Medicinal Chemistry, and Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University , Richmond, Virginia 23219, United States.

Curated by ChEMBL


Assay Description
Allosteric inhibition of human plasmin using chromogenic substrate spectrozyme PL preincubated for 5 mins followed by substrate addition measured ove...


J Med Chem 60: 641-657 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01474
BindingDB Entry DOI: 10.7270/Q2CF9SJM
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50260048
PNG
(CHEMBL4084933)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)Oc1cc(OCc2ccc(COc3cc(OS([O-])(=O)=O)cc4oc(-c5ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c5)c(OS([O-])(=O)=O)c(=O)c34)cc2)c2c(c1)oc(-c1ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c1)c(OS([O-])(=O)=O)c2=O
Show InChI InChI=1S/C38H26O38S8/c39-33-31-27(11-21(69-77(41,42)43)13-29(31)67-35(37(33)75-83(59,60)61)19-5-7-23(71-79(47,48)49)25(9-19)73-81(53,54)55)65-15-17-1-2-18(4-3-17)16-66-28-12-22(70-78(44,45)46)14-30-32(28)34(40)38(76-84(62,63)64)36(68-30)20-6-8-24(72-80(50,51)52)26(10-20)74-82(56,57)58/h1-14H,15-16H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/p-8
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n/an/a 6.30E+3n/an/an/an/an/an/a



Department of Medicinal Chemistry, and Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University , Richmond, Virginia 23219, United States.

Curated by ChEMBL


Assay Description
Allosteric inhibition of full length human plasmin by using chromogenic substrate spectrozyme PL preincubated for 5 mins followed by substrate additi...


J Med Chem 60: 641-657 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01474
BindingDB Entry DOI: 10.7270/Q2CF9SJM
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50501890
PNG
(CHEMBL4578588)
Show SMILES [Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[#8-]S(=O)(=O)[#8]-c1cc(-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-c2cc(-[#8]S([#8-])(=O)=O)cc3oc(-c4ccc(-[#8]S([#8-])(=O)=O)c(-[#8]S([#8-])(=O)=O)c4)c(-[#8]S([#8-])(=O)=O)c(=O)c23)c2c(c1)oc(-c1ccc(-[#8]S([#8-])(=O)=O)c(-[#8]S([#8-])(=O)=O)c1)c(-[#8]S([#8-])(=O)=O)c2=O
Show InChI InChI=1S/C35H28O38S8/c36-30-28-24(12-18(66-74(38,39)40)14-26(28)64-32(34(30)72-80(56,57)58)16-4-6-20(68-76(44,45)46)22(10-16)70-78(50,51)52)62-8-2-1-3-9-63-25-13-19(67-75(41,42)43)15-27-29(25)31(37)35(73-81(59,60)61)33(65-27)17-5-7-21(69-77(47,48)49)23(11-17)71-79(53,54)55/h4-7,10-15H,1-3,8-9H2,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/p-8
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n/an/a 6.30E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition


J Med Chem 62: 5501-5511 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00379
BindingDB Entry DOI: 10.7270/Q2DR2ZR4
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50260045
PNG
(CHEMBL4103815)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].Cc1cc(COc2cc(OS([O-])(=O)=O)cc3oc(-c4ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c4)c(OS([O-])(=O)=O)c(=O)c23)c(C)cc1COc1cc(OS([O-])(=O)=O)cc2oc(-c3ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c3)c(OS([O-])(=O)=O)c(=O)c12
Show InChI InChI=1S/C40H30O38S8/c1-17-7-22(16-68-30-12-24(72-80(46,47)48)14-32-34(30)36(42)40(78-86(64,65)66)38(70-32)20-4-6-26(74-82(52,53)54)28(10-20)76-84(58,59)60)18(2)8-21(17)15-67-29-11-23(71-79(43,44)45)13-31-33(29)35(41)39(77-85(61,62)63)37(69-31)19-3-5-25(73-81(49,50)51)27(9-19)75-83(55,56)57/h3-14H,15-16H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/p-8
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n/an/a 6.50E+3n/an/an/an/an/an/a



Department of Medicinal Chemistry, and Institute for Structural Biology, Drug Discovery and Development, Virginia Commonwealth University , Richmond, Virginia 23219, United States.

Curated by ChEMBL


Assay Description
Allosteric inhibition of full length human plasmin by using chromogenic substrate spectrozyme PL preincubated for 5 mins followed by substrate additi...


J Med Chem 60: 641-657 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01474
BindingDB Entry DOI: 10.7270/Q2CF9SJM
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50501894
PNG
(CHEMBL4569385)
Show SMILES [Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[Na;v0+].[#8-]S(=O)(=O)[#8]-c1cc(-[#8]-[#6]-[#6]-[#8]-c2cc(-[#8]S([#8-])(=O)=O)cc3oc(-c4ccc(-[#8]S([#8-])(=O)=O)c(-[#8]S([#8-])(=O)=O)c4)c(-[#8]S([#8-])(=O)=O)c(=O)c23)c2c(c1)oc(-c1ccc(-[#8]S([#8-])(=O)=O)c(-[#8]S([#8-])(=O)=O)c1)c(-[#8]S([#8-])(=O)=O)c2=O
Show InChI InChI=1S/C32H22O38S8/c33-27-25-21(9-15(63-71(35,36)37)11-23(25)61-29(31(27)69-77(53,54)55)13-1-3-17(65-73(41,42)43)19(7-13)67-75(47,48)49)59-5-6-60-22-10-16(64-72(38,39)40)12-24-26(22)28(34)32(70-78(56,57)58)30(62-24)14-2-4-18(66-74(44,45)46)20(8-14)68-76(50,51)52/h1-4,7-12H,5-6H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/p-8
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n/an/a 7.00E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition


J Med Chem 62: 5501-5511 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00379
BindingDB Entry DOI: 10.7270/Q2DR2ZR4
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50612136
PNG
(CHEMBL5271926)
Show SMILES [Na;v0+].[Na;v0+].[#8-]S(=O)(=O)[#8]-c1ccc(cc1)-c1nc2ccccc2c(=O)n1-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-n1c(nc2ccccc2c1=O)-c1ccc(-[#8]S([#8-])(=O)=O)cc1
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n/an/a 8.20E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
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