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Compile Data Set for Download or QSAR

Found 216 hits with Last Name = 'al-horani' and Initial = 'ra'   
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
Coagulation factor XIII A chain [Q652E]


(Homo sapiens (Human))		BDBM50608714
PNG
(CHEMBL5281897)		PDB

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n/an/a 26n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XIII A chain [Q652E]


(Homo sapiens (Human))		BDBM50608719
PNG
(CHEMBL5269766)		PDB

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n/an/a 29n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XIII A chain [Q652E]


(Homo sapiens (Human))		BDBM50164227
PNG
(5-Methyl-2-(2-oxo-propylsulfanyl)-thiazolo[2,3-b][...)
Show SMILES CC(=O)CSc1n[n+]2c(C)csc2s1
Show InChI InChI=1S/C8H9N2OS3/c1-5-3-13-8-10(5)9-7(14-8)12-4-6(2)11/h3H,4H2,1-2H3/q+1
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n/an/a 100n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Coagulation factor XIII A chain [Q652E]


(Homo sapiens (Human))		BDBM50608720
PNG
(CHEMBL5285085)		PDB

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n/an/a 102n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Coagulation factor XIII A chain [Q652E]


(Homo sapiens (Human))		BDBM577548
PNG
(US11472838, Compound Ref. 22)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC\C=C\C(=O)OC)NC(=O)[C@@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(O)=O |r|
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n/an/a 110n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XIII A chain [Q652E]


(Homo sapiens (Human))		BDBM50608718
PNG
(CHEMBL5286758)		PDB

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n/an/a 139n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XIII A chain [Q652E]


(Homo sapiens (Human))		BDBM50136842
PNG
(CHEMBL152117 | GNF-Pf-5230 | N-[2-(4-Hydroxy-pheny...)
Show SMILES CC(=O)NCCc1ccc(O)cc1
Show InChI InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12)
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n/an/a 200n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50386271
PNG
(CHEMBL2040983)
Show SMILES Clc1ccc(CC(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(cc2)N2CCOCC2=O)cc1 |r|
Show InChI InChI=1S/C28H26ClN3O4/c29-22-7-5-19(6-8-22)15-26(33)32-17-21-4-2-1-3-20(21)16-25(32)28(35)30-23-9-11-24(12-10-23)31-13-14-36-18-27(31)34/h1-12,25H,13-18H2,(H,30,35)/t25-/m1/s1
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n/an/a 270n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry

Eur J Med Chem 54: 771-83 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.032
BindingDB Entry DOI: 10.7270/Q20P1126
More data for this
Ligand-Target Pair
Coagulation factor XIII A chain [Q652E]


(Homo sapiens (Human))		BDBM50608713
PNG
(CHEMBL5275210)		PDB

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n/an/a 310n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Coagulation factor XIII A chain [Q652E]


(Homo sapiens (Human))		BDBM50608710
PNG
(CHEMBL5290263)		PDB

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n/an/a 350n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(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 551n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human FXIa assessed as S-2366 hydrolysis after 10 mins by microplate reader analysis

J Med Chem 56: 867-78 (2013)


Article DOI: 10.1021/jm301338q
BindingDB Entry DOI: 10.7270/Q25D8T42
More data for this
Ligand-Target Pair
Coagulation factor XIII A chain [Q652E]


(Homo sapiens (Human))		BDBM50608712
PNG
(CHEMBL5286863)		PDB

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n/an/a 610n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50386267
PNG
(CHEMBL2040979)
Show SMILES CN(C(=O)[C@H]1Cc2ccccc2CN1C(=O)Cc1ccc(Cl)cc1)c1ccc(cc1)N1CCCCC1=O |r|
Show InChI InChI=1S/C30H30ClN3O3/c1-32(25-13-15-26(16-14-25)33-17-5-4-8-28(33)35)30(37)27-19-22-6-2-3-7-23(22)20-34(27)29(36)18-21-9-11-24(31)12-10-21/h2-3,6-7,9-16,27H,4-5,8,17-20H2,1H3/t27-/m1/s1
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n/an/a 900n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry

Eur J Med Chem 54: 771-83 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.032
BindingDB Entry DOI: 10.7270/Q20P1126
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50386261
PNG
(CHEMBL2040973)
Show SMILES CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)Cc1ccc(Cl)cc1)c1ccc(cc1)N1CCOCC1=O |r|
Show InChI InChI=1S/C29H28ClN3O4/c1-31(24-10-12-25(13-11-24)32-14-15-37-19-28(32)35)29(36)26-17-21-4-2-3-5-22(21)18-33(26)27(34)16-20-6-8-23(30)9-7-20/h2-13,26H,14-19H2,1H3/t26-/m0/s1
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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 factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry

Eur J Med Chem 54: 771-83 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.032
BindingDB Entry DOI: 10.7270/Q20P1126
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
Coagulation factor X


(Homo sapiens (Human))		BDBM50386253
PNG
(CHEMBL2040963)
Show SMILES CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)Cc1ccc(Cl)cc1)c1ccc(cc1)N1CCCCC1=O |r|
Show InChI InChI=1S/C30H30ClN3O3/c1-32(25-13-15-26(16-14-25)33-17-5-4-8-28(33)35)30(37)27-19-22-6-2-3-7-23(22)20-34(27)29(36)18-21-9-11-24(31)12-10-21/h2-3,6-7,9-16,27H,4-5,8,17-20H2,1H3/t27-/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
Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry

Eur J Med Chem 54: 771-83 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.032
BindingDB Entry DOI: 10.7270/Q20P1126
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 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
Coagulation factor X


(Homo sapiens (Human))		BDBM50386259
PNG
(CHEMBL2040970)
Show SMILES CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)Cc1ccc(Cl)cc1Cl)c1ccc(cc1)N1CCCCC1=O |r|
Show InChI InChI=1S/C30H29Cl2N3O3/c1-33(24-11-13-25(14-12-24)34-15-5-4-8-28(34)36)30(38)27-16-20-6-2-3-7-22(20)19-35(27)29(37)17-21-9-10-23(31)18-26(21)32/h2-3,6-7,9-14,18,27H,4-5,8,15-17,19H2,1H3/t27-/m0/s1
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Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry

Eur J Med Chem 54: 771-83 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.032
BindingDB Entry DOI: 10.7270/Q20P1126
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 1.50E+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
Coagulation factor X


(Homo sapiens (Human))		BDBM50386270
PNG
(CHEMBL2040982)
Show SMILES CCN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)Cc1ccc(Cl)cc1)c1ccc(cc1)N1CCOCC1=O |r|
Show InChI InChI=1S/C30H30ClN3O4/c1-2-32(25-11-13-26(14-12-25)33-15-16-38-20-29(33)36)30(37)27-18-22-5-3-4-6-23(22)19-34(27)28(35)17-21-7-9-24(31)10-8-21/h3-14,27H,2,15-20H2,1H3/t27-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry

Eur J Med Chem 54: 771-83 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.032
BindingDB Entry DOI: 10.7270/Q20P1126
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 1.60E+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))		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
Coagulation factor XIII A chain [Q652E]


(Homo sapiens (Human))		BDBM50608711
PNG
(CHEMBL5290280)		PDB

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n/an/a 1.90E+3n/an/an/an/an/an/a


TBA



Citation and Details
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 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
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))		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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n/an/a 2.30E+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))		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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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))		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
PDB

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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))		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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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))		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
PDB

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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 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
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
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
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
Coagulation factor X


(Homo sapiens (Human))		BDBM50386266
PNG
(CHEMBL2040978)
Show SMILES ClCc1ccc(cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(cc1)N1CCOCC1=O |r|
Show InChI InChI=1S/C28H26ClN3O4/c29-16-19-5-7-20(8-6-19)28(35)32-17-22-4-2-1-3-21(22)15-25(32)27(34)30-23-9-11-24(12-10-23)31-13-14-36-18-26(31)33/h1-12,25H,13-18H2,(H,30,34)/t25-/m0/s1
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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 factor 10a using chromogenic spectrozyme F10a as substrate after 10 mins by spectrophotometry

Eur J Med Chem 54: 771-83 (2012)


Article DOI: 10.1016/j.ejmech.2012.06.032
BindingDB Entry DOI: 10.7270/Q20P1126
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2


(Homo sapiens (Human))		BDBM50608715
PNG
(CHEMBL5273935)		PDB
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n/an/a 3.10E+3n/an/an/an/an/an/a


TBA



Citation and Details
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
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
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))		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))		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
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