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PubMed code 23586812

Compile data set for download or QSAR
Found 38 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Plasma kallikrein


(Homo sapiens (Human))
BDBM50431213
PNG
(CHEMBL2332604)
Show SMILES [#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#6]-c3cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c4ccc(-[#8])cc4)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6]-[#6](-[#8])=O)cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-2)c3 |r|
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


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


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50431213
PNG
(CHEMBL2332604)
Show SMILES [#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#6]-c3cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c4ccc(-[#8])cc4)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6]-[#6](-[#8])=O)cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-2)c3 |r|
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity...


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50431220
PNG
(CHEMBL2332610)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N4CCC[C@H]4C(=O)N2)cc(CSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](CCCCN)C(O)=O)c3 |r|
Show InChI InChI=1S/C64H93N17O16S3/c1-35-53(86)75-44(25-36-13-15-40(83)16-14-36)56(89)77-46(57(90)74-43(63(96)97)8-2-3-17-65)33-99-30-38-22-37-23-39(24-38)31-100-34-47(61(94)81-21-7-12-50(81)62(95)80-20-6-10-48(80)58(91)72-35)78-59(92)49-11-5-19-79(49)60(93)42(9-4-18-69-64(67)68)73-52(85)27-70-51(84)26-71-55(88)45(32-98-29-37)76-54(87)41(66)28-82/h13-16,22-24,35,41-50,82-83H,2-12,17-21,25-34,65-66H2,1H3,(H,70,84)(H,71,88)(H,72,91)(H,73,85)(H,74,90)(H,75,86)(H,76,87)(H,77,89)(H,78,92)(H,96,97)(H4,67,68,69)/t35-,41-,42?,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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3.10E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity...


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50431221
PNG
(CHEMBL2332614)
Show SMILES [#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#16])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C55H87N17O16S3/c1-29(44(77)66-35(22-30-13-15-31(74)16-14-30)47(80)68-37(27-90)48(81)65-34(54(87)88)8-2-3-17-56)63-49(82)39-10-6-20-71(39)53(86)41-12-7-21-72(41)52(85)38(28-91)69-50(83)40-11-5-19-70(40)51(84)33(9-4-18-60-55(58)59)64-43(76)24-61-42(75)23-62-46(79)36(26-89)67-45(78)32(57)25-73/h13-16,29,32-41,73-74,89-91H,2-12,17-28,56-57H2,1H3,(H,61,75)(H,62,79)(H,63,82)(H,64,76)(H,65,81)(H,66,77)(H,67,78)(H,68,80)(H,69,83)(H,87,88)(H4,58,59,60)/t29-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
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3.10E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity...


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50431222
PNG
(CHEMBL2332607 | Scsgrrcppsyck)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#8])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C57H94N20O18S3/c58-16-2-1-7-34(55(94)95)69-50(89)39(27-97)74-48(87)35(21-29-12-14-30(81)15-13-29)70-49(88)37(25-80)72-52(91)41-10-5-19-76(41)54(93)42-11-6-20-77(42)53(92)40(28-98)75-47(86)33(9-4-18-65-57(62)63)68-46(85)32(8-3-17-64-56(60)61)67-43(82)22-66-45(84)36(24-79)71-51(90)38(26-96)73-44(83)31(59)23-78/h12-15,31-42,78-81,96-98H,1-11,16-28,58-59H2,(H,66,84)(H,67,82)(H,68,85)(H,69,89)(H,70,88)(H,71,90)(H,72,91)(H,73,83)(H,74,87)(H,75,86)(H,94,95)(H4,60,61,64)(H4,62,63,65)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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3.30E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using H-D-Val-Leu-Lys-AMC as substrate assessed as residual activity by fluorescence plate reader analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50431214
PNG
(CHEMBL2332603)
Show SMILES [#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#6]-c3cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#8])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-4-[#6]-[#6]-[#6]-[#6@H]-4-[#6](=O)-[#7]-2)cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6]-[#6](-[#7])=O)c3 |r|
Show InChI InChI=1S/C60H85N17O15S3/c1-32-50(83)71-40(21-33-10-12-37(79)13-11-33)54(87)73-42(52(85)67-22-47(62)80)30-94-27-35-18-34-19-36(20-35)28-95-31-43(58(91)77-17-5-9-46(77)59(92)76-16-4-7-44(76)55(88)69-32)74-56(89)45-8-3-15-75(45)57(90)39(6-2-14-65-60(63)64)70-49(82)24-66-48(81)23-68-53(86)41(29-93-26-34)72-51(84)38(61)25-78/h10-13,18-20,32,38-46,78-79H,2-9,14-17,21-31,61H2,1H3,(H2,62,80)(H,66,81)(H,67,85)(H,68,86)(H,69,88)(H,70,82)(H,71,83)(H,72,84)(H,73,87)(H,74,89)(H4,63,64,65)/t32-,38-,39?,40-,41-,42-,43-,44-,45-,46-/m0/s1
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4.30E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using H-D-Val-Leu-Lys-AMC as substrate assessed as residual activity by fluorescence plate reader analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50431215
PNG
(CHEMBL2332612)
Show SMILES [#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#16])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#16])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C58H93N21O19S3/c1-27(68-46(87)34(21-43(61)84)72-51(92)37(24-99)75-45(86)30(59)14-15-42(60)83)44(85)69-31(6-2-16-66-57(62)63)54(95)78-18-4-9-41(78)53(94)77-39(26-101)55(96)79-19-5-8-40(79)52(93)74-36(23-81)49(90)73-35(22-80)48(89)71-33(20-28-10-12-29(82)13-11-28)47(88)76-38(25-100)50(91)70-32(56(97)98)7-3-17-67-58(64)65/h10-13,27,30-41,80-82,99-101H,2-9,14-26,59H2,1H3,(H2,60,83)(H2,61,84)(H,68,87)(H,69,85)(H,70,91)(H,71,89)(H,72,92)(H,73,90)(H,74,93)(H,75,86)(H,76,88)(H,77,94)(H,97,98)(H4,62,63,66)(H4,64,65,67)/t27-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
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4.70E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity...


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50431224
PNG
(CHEMBL2332613)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6]-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#16])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#16])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C60H90N16O16S4/c1-32(2)48(56(88)71-40(28-77)51(83)69-38(24-34-15-17-35(78)18-16-34)50(82)72-42(30-94)53(85)70-39(59(91)92)25-33-10-5-4-6-11-33)74-55(87)45-14-9-22-76(45)58(90)43(31-95)73-54(86)44-13-8-21-75(44)57(89)37(12-7-20-64-60(62)63)66-47(80)27-65-49(81)36(19-23-96-3)68-52(84)41(29-93)67-46(79)26-61/h4-6,10-11,15-18,32,36-45,48,77-78,93-95H,7-9,12-14,19-31,61H2,1-3H3,(H,65,81)(H,66,80)(H,67,79)(H,68,84)(H,69,83)(H,70,85)(H,71,88)(H,72,82)(H,73,86)(H,74,87)(H,91,92)(H4,62,63,64)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,48-/m0/s1
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5.00E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity...


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50431223
PNG
(CHEMBL2332615)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#16])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C55H88N16O16S4/c1-28(2)20-34(66-48(80)37(25-88)63-42(74)22-56)45(77)60-23-43(75)62-33(8-5-16-59-55(57)58)52(84)70-17-6-10-41(70)51(83)69-39(27-90)53(85)71-18-7-9-40(71)50(82)64-32(15-19-91-4)46(78)61-29(3)44(76)65-35(21-30-11-13-31(73)14-12-30)47(79)68-38(26-89)49(81)67-36(24-72)54(86)87/h11-14,28-29,32-41,72-73,88-90H,5-10,15-27,56H2,1-4H3,(H,60,77)(H,61,78)(H,62,75)(H,63,74)(H,64,82)(H,65,76)(H,66,80)(H,67,81)(H,68,79)(H,69,83)(H,86,87)(H4,57,58,59)/t29-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
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5.00E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity...


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50431222
PNG
(CHEMBL2332607 | Scsgrrcppsyck)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#8])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C57H94N20O18S3/c58-16-2-1-7-34(55(94)95)69-50(89)39(27-97)74-48(87)35(21-29-12-14-30(81)15-13-29)70-49(88)37(25-80)72-52(91)41-10-5-19-76(41)54(93)42-11-6-20-77(42)53(92)40(28-98)75-47(86)33(9-4-18-65-57(62)63)68-46(85)32(8-3-17-64-56(60)61)67-43(82)22-66-45(84)36(24-79)71-51(90)38(26-96)73-44(83)31(59)23-78/h12-15,31-42,78-81,96-98H,1-11,16-28,58-59H2,(H,66,84)(H,67,82)(H,68,85)(H,69,89)(H,70,88)(H,71,90)(H,72,91)(H,73,83)(H,74,87)(H,75,86)(H,94,95)(H4,60,61,64)(H4,62,63,65)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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7.80E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity...


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50431221
PNG
(CHEMBL2332614)
Show SMILES [#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#16])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C55H87N17O16S3/c1-29(44(77)66-35(22-30-13-15-31(74)16-14-30)47(80)68-37(27-90)48(81)65-34(54(87)88)8-2-3-17-56)63-49(82)39-10-6-20-71(39)53(86)41-12-7-21-72(41)52(85)38(28-91)69-50(83)40-11-5-19-70(40)51(84)33(9-4-18-60-55(58)59)64-43(76)24-61-42(75)23-62-46(79)36(26-89)67-45(78)32(57)25-73/h13-16,29,32-41,73-74,89-91H,2-12,17-28,56-57H2,1H3,(H,61,75)(H,62,79)(H,63,82)(H,64,76)(H,65,81)(H,66,77)(H,67,78)(H,68,80)(H,69,83)(H,87,88)(H4,58,59,60)/t29-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
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8.30E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using H-D-Val-Leu-Lys-AMC as substrate assessed as residual activity by fluorescence plate reader analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50431220
PNG
(CHEMBL2332610)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N4CCC[C@H]4C(=O)N2)cc(CSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](CCCCN)C(O)=O)c3 |r|
Show InChI InChI=1S/C64H93N17O16S3/c1-35-53(86)75-44(25-36-13-15-40(83)16-14-36)56(89)77-46(57(90)74-43(63(96)97)8-2-3-17-65)33-99-30-38-22-37-23-39(24-38)31-100-34-47(61(94)81-21-7-12-50(81)62(95)80-20-6-10-48(80)58(91)72-35)78-59(92)49-11-5-19-79(49)60(93)42(9-4-18-69-64(67)68)73-52(85)27-70-51(84)26-71-55(88)45(32-98-29-37)76-54(87)41(66)28-82/h13-16,22-24,35,41-50,82-83H,2-12,17-21,25-34,65-66H2,1H3,(H,70,84)(H,71,88)(H,72,91)(H,73,85)(H,74,90)(H,75,86)(H,76,87)(H,77,89)(H,78,92)(H,96,97)(H4,67,68,69)/t35-,41-,42?,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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8.30E+3n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using H-D-Val-Leu-Lys-AMC as substrate assessed as residual activity by fluorescence plate reader analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50431219
PNG
(CHEMBL2332616)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r,wU:57.71,41.50,34.34,13.17,4.4,88.91,wD:71.77,52.54,28.31,21.20,8.8,82.85,(43.75,-11.47,;44.15,-12.95,;45.63,-13.35,;43.06,-14.04,;43.46,-15.52,;42.37,-16.61,;40.89,-16.22,;40.49,-14.73,;39.79,-17.31,;40.19,-18.8,;38.31,-16.92,;37.22,-18.01,;37.62,-19.49,;35.73,-17.61,;35.33,-16.12,;36.42,-15.03,;36.02,-13.54,;37.91,-15.43,;34.65,-18.7,;33.16,-18.3,;32.76,-16.81,;32.07,-19.39,;32.55,-20.87,;31.05,-21.61,;29.88,-20.42,;30.64,-18.93,;30.05,-17.5,;30.99,-16.28,;28.52,-17.31,;27.59,-18.52,;26.07,-18.32,;27.94,-15.88,;26.41,-15.68,;25.47,-16.9,;25.82,-14.25,;26.84,-13.08,;25.73,-11.81,;24.19,-12.47,;24.33,-14.14,;23.24,-15.23,;23.64,-16.72,;21.75,-14.83,;21.35,-13.35,;19.86,-12.95,;19.46,-11.47,;17.97,-11.06,;17.57,-9.57,;18.66,-8.48,;16.08,-9.18,;20.66,-15.92,;19.17,-15.52,;18.77,-14.04,;18.08,-16.61,;18.49,-18.1,;16.6,-16.22,;15.51,-17.31,;15.91,-18.8,;14.03,-16.92,;13.62,-15.43,;14.71,-14.34,;16.23,-14.57,;16.92,-13.2,;15.84,-12.12,;15.91,-10.59,;14.63,-9.75,;13.26,-10.45,;13.18,-11.98,;14.47,-12.82,;12.94,-18.01,;11.45,-17.61,;11.04,-16.12,;10.36,-18.7,;10.76,-20.18,;12.25,-20.58,;8.87,-18.3,;7.78,-19.39,;8.18,-20.88,;6.3,-18.99,;5.21,-20.08,;44.95,-15.93,;45.35,-17.41,;46.04,-14.83,;47.53,-15.23,;47.92,-16.72,;49.41,-17.11,;48.61,-14.14,;48.21,-12.65,;50.1,-14.53,;51.19,-13.45,;50.79,-11.95,;51.88,-10.87,;51.48,-9.38,;49.99,-8.98,;52.56,-8.29,;52.67,-13.84,;53.76,-12.75,;53.08,-15.33,)|
Show InChI InChI=1S/C61H96N18O15S3/c1-30(2)22-39(51(84)68-33(6)50(83)73-40(23-31(3)4)53(86)76-43(28-96)55(88)72-38(60(93)94)17-18-47(63)80)75-56(89)45-15-11-21-79(45)59(92)44(29-97)77-57(90)46-16-10-20-78(46)58(91)37(14-9-19-66-61(64)65)71-49(82)32(5)69-52(85)41(74-54(87)42(27-95)70-48(81)25-62)24-34-26-67-36-13-8-7-12-35(34)36/h7-8,12-13,26,30-33,37-46,67,95-97H,9-11,14-25,27-29,62H2,1-6H3,(H2,63,80)(H,68,84)(H,69,85)(H,70,81)(H,71,82)(H,72,88)(H,73,83)(H,74,87)(H,75,89)(H,76,86)(H,77,90)(H,93,94)(H4,64,65,66)/t32-,33-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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1.02E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity...


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50431218
PNG
(CHEMBL2332606)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(O)=O |r,wU:43.52,21.21,4.4,73.75,91.94,wD:53.58,28.37,15.18,8.7,64.66,85.88,(34.21,-17.42,;34.19,-18.94,;35.53,-19.73,;32.84,-19.7,;32.82,-21.23,;31.48,-21.98,;30.16,-21.2,;30.17,-19.66,;28.82,-21.95,;28.87,-23.49,;27.22,-23.79,;26.43,-22.32,;27.57,-21.09,;27.4,-19.56,;28.64,-18.65,;25.99,-18.95,;24.75,-19.86,;23.34,-19.25,;25.82,-17.42,;24.41,-16.81,;23.17,-17.71,;24.16,-15.28,;25.41,-14.36,;24.62,-12.88,;22.97,-13.17,;22.73,-14.83,;21.43,-15.65,;21.48,-17.19,;20.07,-14.93,;18.76,-15.75,;18.81,-17.28,;17.51,-18.1,;17.57,-19.64,;16.26,-20.45,;14.9,-19.74,;16.31,-21.99,;20,-13.39,;18.65,-12.67,;18.59,-11.13,;17.35,-13.49,;15.98,-12.77,;14.68,-13.58,;14.73,-15.12,;13.32,-12.86,;13.27,-11.32,;14.57,-10.51,;14.68,-8.97,;16.16,-8.6,;16.98,-9.91,;15.99,-11.08,;12.01,-13.68,;10.66,-12.96,;10.6,-11.42,;9.35,-13.77,;9.41,-15.31,;8.1,-16.13,;7.99,-13.05,;7.93,-11.52,;9.24,-10.7,;6.58,-10.79,;6.52,-9.25,;34.15,-22.02,;34.13,-23.57,;35.48,-21.28,;36.82,-22.07,;36.8,-23.62,;38.11,-24.4,;38.09,-25.96,;36.74,-26.72,;39.4,-26.73,;38.14,-21.32,;38.16,-19.8,;39.48,-22.11,;40.81,-21.37,;40.82,-19.85,;42.18,-19.08,;42.22,-17.57,;43.57,-16.83,;44.88,-17.63,;46.23,-16.87,;44.85,-19.16,;43.51,-19.9,;42.15,-22.16,;42.13,-23.72,;43.47,-21.42,;44.81,-22.21,;44.8,-23.78,;43.43,-24.53,;46.14,-21.47,;46.15,-19.95,;47.48,-22.26,;48.8,-21.51,;48.82,-20,;50.18,-19.24,;50.19,-17.72,;51.55,-16.95,;51.57,-15.43,;50.15,-22.31,;51.47,-21.57,;50.14,-23.88,)|
Show InChI InChI=1S/C61H96N20O16S3/c1-32(2)22-39(52(88)73-36(16-17-47(64)83)51(87)75-40(23-33-12-14-35(82)15-13-33)53(89)78-43(29-99)55(91)74-38(60(96)97)8-3-4-18-62)77-56(92)45-10-7-21-81(45)59(95)44(30-100)79-57(93)46-11-6-20-80(46)58(94)37(9-5-19-68-61(65)66)71-49(85)27-69-50(86)41(24-34-26-67-31-70-34)76-54(90)42(28-98)72-48(84)25-63/h12-15,26,31-32,36-46,82,98-100H,3-11,16-25,27-30,62-63H2,1-2H3,(H2,64,83)(H,67,70)(H,69,86)(H,71,85)(H,72,84)(H,73,88)(H,74,91)(H,75,87)(H,76,90)(H,77,92)(H,78,89)(H,79,93)(H,96,97)(H4,65,66,68)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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1.12E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity...


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50431218
PNG
(CHEMBL2332606)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(O)=O |r,wU:43.52,21.21,4.4,73.75,91.94,wD:53.58,28.37,15.18,8.7,64.66,85.88,(34.21,-17.42,;34.19,-18.94,;35.53,-19.73,;32.84,-19.7,;32.82,-21.23,;31.48,-21.98,;30.16,-21.2,;30.17,-19.66,;28.82,-21.95,;28.87,-23.49,;27.22,-23.79,;26.43,-22.32,;27.57,-21.09,;27.4,-19.56,;28.64,-18.65,;25.99,-18.95,;24.75,-19.86,;23.34,-19.25,;25.82,-17.42,;24.41,-16.81,;23.17,-17.71,;24.16,-15.28,;25.41,-14.36,;24.62,-12.88,;22.97,-13.17,;22.73,-14.83,;21.43,-15.65,;21.48,-17.19,;20.07,-14.93,;18.76,-15.75,;18.81,-17.28,;17.51,-18.1,;17.57,-19.64,;16.26,-20.45,;14.9,-19.74,;16.31,-21.99,;20,-13.39,;18.65,-12.67,;18.59,-11.13,;17.35,-13.49,;15.98,-12.77,;14.68,-13.58,;14.73,-15.12,;13.32,-12.86,;13.27,-11.32,;14.57,-10.51,;14.68,-8.97,;16.16,-8.6,;16.98,-9.91,;15.99,-11.08,;12.01,-13.68,;10.66,-12.96,;10.6,-11.42,;9.35,-13.77,;9.41,-15.31,;8.1,-16.13,;7.99,-13.05,;7.93,-11.52,;9.24,-10.7,;6.58,-10.79,;6.52,-9.25,;34.15,-22.02,;34.13,-23.57,;35.48,-21.28,;36.82,-22.07,;36.8,-23.62,;38.11,-24.4,;38.09,-25.96,;36.74,-26.72,;39.4,-26.73,;38.14,-21.32,;38.16,-19.8,;39.48,-22.11,;40.81,-21.37,;40.82,-19.85,;42.18,-19.08,;42.22,-17.57,;43.57,-16.83,;44.88,-17.63,;46.23,-16.87,;44.85,-19.16,;43.51,-19.9,;42.15,-22.16,;42.13,-23.72,;43.47,-21.42,;44.81,-22.21,;44.8,-23.78,;43.43,-24.53,;46.14,-21.47,;46.15,-19.95,;47.48,-22.26,;48.8,-21.51,;48.82,-20,;50.18,-19.24,;50.19,-17.72,;51.55,-16.95,;51.57,-15.43,;50.15,-22.31,;51.47,-21.57,;50.14,-23.88,)|
Show InChI InChI=1S/C61H96N20O16S3/c1-32(2)22-39(52(88)73-36(16-17-47(64)83)51(87)75-40(23-33-12-14-35(82)15-13-33)53(89)78-43(29-99)55(91)74-38(60(96)97)8-3-4-18-62)77-56(92)45-10-7-21-81(45)59(95)44(30-100)79-57(93)46-11-6-20-80(46)58(94)37(9-5-19-68-61(65)66)71-49(85)27-69-50(86)41(24-34-26-67-31-70-34)76-54(90)42(28-98)72-48(84)25-63/h12-15,26,31-32,36-46,82,98-100H,3-11,16-25,27-30,62-63H2,1-2H3,(H2,64,83)(H,67,70)(H,69,86)(H,71,85)(H,72,84)(H,73,88)(H,74,91)(H,75,87)(H,76,90)(H,77,92)(H,78,89)(H,79,93)(H,96,97)(H4,65,66,68)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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KEGG
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PC sid
UniChem
Article
PubMed
1.42E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using H-D-Val-Leu-Lys-AMC as substrate assessed as residual activity by fluorescence plate reader analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50431217
PNG
(CHEMBL2332611)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7])-[#6@@H](-[#6])-[#8])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C59H93N17O19S3/c1-27(2)21-37(58(94)95)70-52(88)39(25-97)72-50(86)35(22-31-12-14-32(78)15-13-31)69-55(91)45(30(5)77)74-48(84)33(16-17-43(61)79)66-53(89)41-10-8-20-76(41)57(93)40(26-98)73-54(90)42-11-7-19-75(42)56(92)34(9-6-18-64-59(62)63)67-47(83)29(4)65-49(85)36(23-44(80)81)68-51(87)38(24-96)71-46(82)28(3)60/h12-15,27-30,33-42,45,77-78,96-98H,6-11,16-26,60H2,1-5H3,(H2,61,79)(H,65,85)(H,66,89)(H,67,83)(H,68,87)(H,69,91)(H,70,88)(H,71,82)(H,72,86)(H,73,90)(H,74,84)(H,80,81)(H,94,95)(H4,62,63,64)/t28-,29-,30+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,45-/m0/s1
PDB

UniProtKB/SwissProt

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UniChem
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2.05E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity...


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50431216
PNG
(CHEMBL2332605)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r,wU:49.53,39.41,15.18,4.4,67.69,78.79,wD:44.46,28.37,21.21,8.7,60.61,61.64,72.73,(35.87,-21.17,;35.39,-22.64,;36.42,-23.78,;33.89,-22.96,;33.41,-24.43,;31.91,-24.74,;30.88,-23.61,;31.35,-22.14,;29.38,-23.93,;28.98,-25.42,;27.31,-25.23,;26.98,-23.59,;28.43,-22.76,;28.71,-21.25,;30.13,-20.65,;27.49,-20.32,;27.67,-18.79,;29.09,-18.19,;26.07,-20.92,;24.84,-19.99,;25.03,-18.46,;23.43,-20.59,;23.32,-22.14,;21.64,-22.27,;21.01,-20.72,;22.26,-19.63,;22.26,-18.08,;23.6,-17.31,;20.94,-17.31,;19.6,-18.08,;18.27,-17.31,;16.94,-18.07,;15.6,-17.3,;14.28,-18.06,;14.28,-19.59,;12.94,-17.29,;20.94,-15.78,;19.58,-15,;18.27,-15.75,;19.58,-13.48,;20.93,-12.7,;18.23,-12.71,;18.23,-11.16,;19.56,-10.39,;16.91,-10.39,;15.57,-11.17,;16.91,-8.84,;15.59,-8.08,;14.25,-8.85,;15.59,-6.53,;16.91,-5.77,;18.26,-6.54,;14.26,-5.77,;14.26,-4.23,;15.59,-3.46,;12.93,-3.46,;12.93,-1.91,;34.45,-25.56,;33.97,-27.03,;35.96,-25.24,;36.98,-26.38,;36.51,-27.85,;35,-28.17,;37.54,-28.99,;38.49,-26.06,;38.96,-24.6,;39.52,-27.2,;41.02,-26.88,;41.49,-25.42,;42.06,-28.03,;41.58,-29.49,;43.56,-27.7,;44.59,-28.85,;44.12,-30.31,;45.15,-31.45,;46.09,-28.52,;46.57,-27.06,;47.13,-29.67,;48.63,-29.34,;49.11,-27.88,;50.61,-27.56,;51.75,-28.58,;53.08,-27.81,;52.76,-26.32,;53.66,-25.07,;53.03,-23.67,;51.5,-23.51,;50.6,-24.75,;51.23,-26.16,;49.66,-30.49,;51.16,-30.17,;49.18,-31.95,)|
Show InChI InChI=1S/C57H89N17O15S3/c1-27(2)20-36(48(80)72-44(31(6)75)53(85)65-30(5)47(79)70-39(25-91)50(82)69-37(56(88)89)21-32-23-62-34-13-8-7-12-33(32)34)68-51(83)41-15-11-19-74(41)55(87)40(26-92)71-52(84)42-16-10-18-73(42)54(86)35(14-9-17-61-57(59)60)67-46(78)29(4)63-45(77)28(3)64-49(81)38(24-90)66-43(76)22-58/h7-8,12-13,23,27-31,35-42,44,62,75,90-92H,9-11,14-22,24-26,58H2,1-6H3,(H,63,77)(H,64,81)(H,65,85)(H,66,76)(H,67,78)(H,68,83)(H,69,82)(H,70,79)(H,71,84)(H,72,80)(H,88,89)(H4,59,60,61)/t28-,29-,30-,31+,35-,36-,37-,38-,39-,40-,41-,42-,44-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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UniChem
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3.35E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity...


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50431226
PNG
(CHEMBL2332608)
Show SMILES CC(C)[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(O)=O |r,wU:8.7,14.13,30.29,50.50,70.72,85.87,wD:3.3,21.20,39.38,56.56,99.103,108.114,(12.23,-20.56,;10.89,-21.32,;10.89,-22.87,;9.56,-20.56,;8.23,-21.33,;9.56,-19.02,;8.23,-18.25,;10.89,-18.25,;10.89,-16.71,;9.56,-15.94,;9.56,-14.4,;12.23,-15.94,;13.57,-16.71,;12.23,-14.41,;13.57,-13.63,;13.57,-12.1,;12.24,-11.33,;14.9,-11.33,;14.9,-14.41,;14.9,-15.95,;16.23,-13.64,;17.57,-14.41,;17.57,-15.95,;18.9,-16.72,;18.9,-18.26,;17.56,-19.03,;20.23,-19.03,;18.9,-13.64,;18.9,-12.1,;20.23,-14.41,;21.57,-13.64,;21.57,-12.11,;22.9,-11.34,;22.9,-9.8,;24.23,-9.03,;24.23,-7.49,;22.9,-14.41,;22.9,-15.96,;24.23,-13.65,;25.56,-14.42,;25.56,-15.96,;26.9,-16.73,;28.23,-15.96,;29.56,-16.73,;29.56,-18.27,;28.23,-19.04,;26.9,-18.27,;26.9,-13.65,;26.9,-12.11,;28.23,-14.42,;29.56,-13.65,;29.56,-12.12,;30.89,-11.34,;30.89,-14.42,;30.89,-15.96,;32.23,-13.65,;33.56,-14.43,;33.56,-15.97,;34.89,-16.74,;36.3,-16.12,;37.32,-17.26,;36.55,-18.59,;37.03,-20.05,;36,-21.2,;34.49,-20.87,;34.02,-19.41,;35.05,-18.27,;34.89,-13.66,;34.89,-12.12,;36.22,-14.43,;37.56,-13.66,;37.56,-12.12,;38.89,-11.35,;38.89,-9.82,;40.23,-9.05,;40.23,-7.51,;38.9,-6.74,;41.57,-6.74,;38.89,-14.43,;38.89,-15.97,;40.22,-13.66,;41.56,-14.43,;42.89,-13.67,;42.89,-12.13,;44.23,-14.44,;45.55,-13.67,;45.55,-12.13,;46.89,-11.36,;48.3,-12,;49.33,-10.85,;48.56,-9.52,;49.03,-8.06,;48.01,-6.91,;46.5,-7.23,;46.03,-8.7,;47.05,-9.84,;46.89,-14.44,;46.89,-15.98,;48.22,-13.67,;49.56,-14.44,;49.56,-15.98,;50.88,-16.75,;50.88,-13.68,;50.88,-12.14,;52.22,-14.45,;52.52,-16.11,;54.18,-16.34,;54.92,-14.83,;53.64,-13.95,;53.84,-12.43,;55.26,-11.84,;52.61,-11.49,)|
Show InChI InChI=1S/C74H106N20O15S3/c1-39(2)60(77)70(105)91-55(37-111)69(104)93-61(40(3)4)71(106)87-50(25-26-58(76)95)64(99)86-49(22-12-13-27-75)63(98)88-51(30-41-16-6-5-7-17-41)65(100)90-54(36-110)68(103)89-53(32-43-34-82-47-21-11-9-19-45(43)47)67(102)85-48(23-14-28-80-74(78)79)62(97)83-35-59(96)84-52(31-42-33-81-46-20-10-8-18-44(42)46)66(101)92-56(38-112)72(107)94-29-15-24-57(94)73(108)109/h5-11,16-21,33-34,39-40,48-57,60-61,81-82,110-112H,12-15,22-32,35-38,75,77H2,1-4H3,(H2,76,95)(H,83,97)(H,84,96)(H,85,102)(H,86,99)(H,87,106)(H,88,98)(H,89,103)(H,90,100)(H,91,105)(H,92,101)(H,93,104)(H,108,109)(H4,78,79,80)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-/m0/s1
PDB

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>7.50E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity...


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50431225
PNG
(CHEMBL2332609)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#16])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C55H91N17O19S3/c1-24(2)17-32(46(82)69-36(22-93)49(85)68-34(20-73)54(90)91)67-45(81)30(13-10-16-60-55(58)59)64-47(83)33(18-29-11-8-7-9-12-29)66-43(79)25(3)62-48(84)35(21-92)63-39(78)19-61-44(80)31(14-15-38(56)77)65-52(88)41(27(5)75)72-53(89)42(28(6)76)71-50(86)37(23-94)70-51(87)40(57)26(4)74/h7-9,11-12,24-28,30-37,40-42,73-76,92-94H,10,13-23,57H2,1-6H3,(H2,56,77)(H,61,80)(H,62,84)(H,63,78)(H,64,83)(H,65,88)(H,66,79)(H,67,81)(H,68,85)(H,69,82)(H,70,87)(H,71,86)(H,72,89)(H,90,91)(H4,58,59,60)/t25-,26+,27+,28+,30-,31-,32-,33-,34-,35-,36-,37-,40-,41-,42-/m0/s1
PDB

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>7.50E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity...


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50431215
PNG
(CHEMBL2332612)
Show SMILES [#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#16])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#16])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C58H93N21O19S3/c1-27(68-46(87)34(21-43(61)84)72-51(92)37(24-99)75-45(86)30(59)14-15-42(60)83)44(85)69-31(6-2-16-66-57(62)63)54(95)78-18-4-9-41(78)53(94)77-39(26-101)55(96)79-19-5-8-40(79)52(93)74-36(23-81)49(90)73-35(22-80)48(89)71-33(20-28-10-12-29(82)13-11-28)47(88)76-38(25-100)50(91)70-32(56(97)98)7-3-17-67-58(64)65/h10-13,27,30-41,80-82,99-101H,2-9,14-26,59H2,1H3,(H2,60,83)(H2,61,84)(H,68,87)(H,69,85)(H,70,91)(H,71,89)(H,72,92)(H,73,90)(H,74,93)(H,75,86)(H,76,88)(H,77,94)(H,97,98)(H4,62,63,66)(H4,64,65,67)/t27-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
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1.18E+5n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using H-D-Val-Leu-Lys-AMC as substrate assessed as residual activity by fluorescence plate reader analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50431220
PNG
(CHEMBL2332610)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N4CCC[C@H]4C(=O)N2)cc(CSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](CCCCN)C(O)=O)c3 |r|
Show InChI InChI=1S/C64H93N17O16S3/c1-35-53(86)75-44(25-36-13-15-40(83)16-14-36)56(89)77-46(57(90)74-43(63(96)97)8-2-3-17-65)33-99-30-38-22-37-23-39(24-38)31-100-34-47(61(94)81-21-7-12-50(81)62(95)80-20-6-10-48(80)58(91)72-35)78-59(92)49-11-5-19-79(49)60(93)42(9-4-18-69-64(67)68)73-52(85)27-70-51(84)26-71-55(88)45(32-98-29-37)76-54(87)41(66)28-82/h13-16,22-24,35,41-50,82-83H,2-12,17-21,25-34,65-66H2,1H3,(H,70,84)(H,71,88)(H,72,91)(H,73,85)(H,74,90)(H,75,86)(H,76,87)(H,77,89)(H,78,92)(H,96,97)(H4,67,68,69)/t35-,41-,42?,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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>1.20E+5n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using Boc-Phe-Ser-Arg-AMC as substrate assessed as residual activity by fluorometric analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50431220
PNG
(CHEMBL2332610)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N4CCC[C@H]4C(=O)N2)cc(CSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](CCCCN)C(O)=O)c3 |r|
Show InChI InChI=1S/C64H93N17O16S3/c1-35-53(86)75-44(25-36-13-15-40(83)16-14-36)56(89)77-46(57(90)74-43(63(96)97)8-2-3-17-65)33-99-30-38-22-37-23-39(24-38)31-100-34-47(61(94)81-21-7-12-50(81)62(95)80-20-6-10-48(80)58(91)72-35)78-59(92)49-11-5-19-79(49)60(93)42(9-4-18-69-64(67)68)73-52(85)27-70-51(84)26-71-55(88)45(32-98-29-37)76-54(87)41(66)28-82/h13-16,22-24,35,41-50,82-83H,2-12,17-21,25-34,65-66H2,1H3,(H,70,84)(H,71,88)(H,72,91)(H,73,85)(H,74,90)(H,75,86)(H,76,87)(H,77,89)(H,78,92)(H,96,97)(H4,67,68,69)/t35-,41-,42?,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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>1.20E+5n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human trypsin using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorescence plate reader analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50431216
PNG
(CHEMBL2332605)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r,wU:49.53,39.41,15.18,4.4,67.69,78.79,wD:44.46,28.37,21.21,8.7,60.61,61.64,72.73,(35.87,-21.17,;35.39,-22.64,;36.42,-23.78,;33.89,-22.96,;33.41,-24.43,;31.91,-24.74,;30.88,-23.61,;31.35,-22.14,;29.38,-23.93,;28.98,-25.42,;27.31,-25.23,;26.98,-23.59,;28.43,-22.76,;28.71,-21.25,;30.13,-20.65,;27.49,-20.32,;27.67,-18.79,;29.09,-18.19,;26.07,-20.92,;24.84,-19.99,;25.03,-18.46,;23.43,-20.59,;23.32,-22.14,;21.64,-22.27,;21.01,-20.72,;22.26,-19.63,;22.26,-18.08,;23.6,-17.31,;20.94,-17.31,;19.6,-18.08,;18.27,-17.31,;16.94,-18.07,;15.6,-17.3,;14.28,-18.06,;14.28,-19.59,;12.94,-17.29,;20.94,-15.78,;19.58,-15,;18.27,-15.75,;19.58,-13.48,;20.93,-12.7,;18.23,-12.71,;18.23,-11.16,;19.56,-10.39,;16.91,-10.39,;15.57,-11.17,;16.91,-8.84,;15.59,-8.08,;14.25,-8.85,;15.59,-6.53,;16.91,-5.77,;18.26,-6.54,;14.26,-5.77,;14.26,-4.23,;15.59,-3.46,;12.93,-3.46,;12.93,-1.91,;34.45,-25.56,;33.97,-27.03,;35.96,-25.24,;36.98,-26.38,;36.51,-27.85,;35,-28.17,;37.54,-28.99,;38.49,-26.06,;38.96,-24.6,;39.52,-27.2,;41.02,-26.88,;41.49,-25.42,;42.06,-28.03,;41.58,-29.49,;43.56,-27.7,;44.59,-28.85,;44.12,-30.31,;45.15,-31.45,;46.09,-28.52,;46.57,-27.06,;47.13,-29.67,;48.63,-29.34,;49.11,-27.88,;50.61,-27.56,;51.75,-28.58,;53.08,-27.81,;52.76,-26.32,;53.66,-25.07,;53.03,-23.67,;51.5,-23.51,;50.6,-24.75,;51.23,-26.16,;49.66,-30.49,;51.16,-30.17,;49.18,-31.95,)|
Show InChI InChI=1S/C57H89N17O15S3/c1-27(2)20-36(48(80)72-44(31(6)75)53(85)65-30(5)47(79)70-39(25-91)50(82)69-37(56(88)89)21-32-23-62-34-13-8-7-12-33(32)34)68-51(83)41-15-11-19-74(41)55(87)40(26-92)71-52(84)42-16-10-18-73(42)54(86)35(14-9-17-61-57(59)60)67-46(78)29(4)63-45(77)28(3)64-49(81)38(24-90)66-43(76)22-58/h7-8,12-13,23,27-31,35-42,44,62,75,90-92H,9-11,14-22,24-26,58H2,1-6H3,(H,63,77)(H,64,81)(H,65,85)(H,66,76)(H,67,78)(H,68,83)(H,69,82)(H,70,79)(H,71,84)(H,72,80)(H,88,89)(H4,59,60,61)/t28-,29-,30-,31+,35-,36-,37-,38-,39-,40-,41-,42-,44-/m0/s1
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>1.20E+5n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using H-D-Val-Leu-Lys-AMC as substrate assessed as residual activity by fluorescence plate reader analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50431224
PNG
(CHEMBL2332613)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6]-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#16])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#16])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C60H90N16O16S4/c1-32(2)48(56(88)71-40(28-77)51(83)69-38(24-34-15-17-35(78)18-16-34)50(82)72-42(30-94)53(85)70-39(59(91)92)25-33-10-5-4-6-11-33)74-55(87)45-14-9-22-76(45)58(90)43(31-95)73-54(86)44-13-8-21-75(44)57(89)37(12-7-20-64-60(62)63)66-47(80)27-65-49(81)36(19-23-96-3)68-52(84)41(29-93)67-46(79)26-61/h4-6,10-11,15-18,32,36-45,48,77-78,93-95H,7-9,12-14,19-31,61H2,1-3H3,(H,65,81)(H,66,80)(H,67,79)(H,68,84)(H,69,83)(H,70,85)(H,71,88)(H,72,82)(H,73,86)(H,74,87)(H,91,92)(H4,62,63,64)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,48-/m0/s1
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>1.20E+5n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using H-D-Val-Leu-Lys-AMC as substrate assessed as residual activity by fluorescence plate reader analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50431220
PNG
(CHEMBL2332610)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N4CCC[C@H]4C(=O)N2)cc(CSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](CCCCN)C(O)=O)c3 |r|
Show InChI InChI=1S/C64H93N17O16S3/c1-35-53(86)75-44(25-36-13-15-40(83)16-14-36)56(89)77-46(57(90)74-43(63(96)97)8-2-3-17-65)33-99-30-38-22-37-23-39(24-38)31-100-34-47(61(94)81-21-7-12-50(81)62(95)80-20-6-10-48(80)58(91)72-35)78-59(92)49-11-5-19-79(49)60(93)42(9-4-18-69-64(67)68)73-52(85)27-70-51(84)26-71-55(88)45(32-98-29-37)76-54(87)41(66)28-82/h13-16,22-24,35,41-50,82-83H,2-12,17-21,25-34,65-66H2,1H3,(H,70,84)(H,71,88)(H,72,91)(H,73,85)(H,74,90)(H,75,86)(H,76,87)(H,77,89)(H,78,92)(H,96,97)(H4,67,68,69)/t35-,41-,42?,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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>1.20E+5n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorescence plate reader analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50431213
PNG
(CHEMBL2332604)
Show SMILES [#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#6]-c3cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c4ccc(-[#8])cc4)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6]-[#6](-[#8])=O)cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-2)c3 |r|
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
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>1.20E+5n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human PK using Z-Phe-Arg-AMC as substrate assessed as residual activity by fluorometric analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50431213
PNG
(CHEMBL2332604)
Show SMILES [#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#6]-c3cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c4ccc(-[#8])cc4)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6]-[#6](-[#8])=O)cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-2)c3 |r|
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
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>1.20E+5n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using Boc-Phe-Ser-Arg-AMC as substrate assessed as residual activity by fluorometric analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50431219
PNG
(CHEMBL2332616)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r,wU:57.71,41.50,34.34,13.17,4.4,88.91,wD:71.77,52.54,28.31,21.20,8.8,82.85,(43.75,-11.47,;44.15,-12.95,;45.63,-13.35,;43.06,-14.04,;43.46,-15.52,;42.37,-16.61,;40.89,-16.22,;40.49,-14.73,;39.79,-17.31,;40.19,-18.8,;38.31,-16.92,;37.22,-18.01,;37.62,-19.49,;35.73,-17.61,;35.33,-16.12,;36.42,-15.03,;36.02,-13.54,;37.91,-15.43,;34.65,-18.7,;33.16,-18.3,;32.76,-16.81,;32.07,-19.39,;32.55,-20.87,;31.05,-21.61,;29.88,-20.42,;30.64,-18.93,;30.05,-17.5,;30.99,-16.28,;28.52,-17.31,;27.59,-18.52,;26.07,-18.32,;27.94,-15.88,;26.41,-15.68,;25.47,-16.9,;25.82,-14.25,;26.84,-13.08,;25.73,-11.81,;24.19,-12.47,;24.33,-14.14,;23.24,-15.23,;23.64,-16.72,;21.75,-14.83,;21.35,-13.35,;19.86,-12.95,;19.46,-11.47,;17.97,-11.06,;17.57,-9.57,;18.66,-8.48,;16.08,-9.18,;20.66,-15.92,;19.17,-15.52,;18.77,-14.04,;18.08,-16.61,;18.49,-18.1,;16.6,-16.22,;15.51,-17.31,;15.91,-18.8,;14.03,-16.92,;13.62,-15.43,;14.71,-14.34,;16.23,-14.57,;16.92,-13.2,;15.84,-12.12,;15.91,-10.59,;14.63,-9.75,;13.26,-10.45,;13.18,-11.98,;14.47,-12.82,;12.94,-18.01,;11.45,-17.61,;11.04,-16.12,;10.36,-18.7,;10.76,-20.18,;12.25,-20.58,;8.87,-18.3,;7.78,-19.39,;8.18,-20.88,;6.3,-18.99,;5.21,-20.08,;44.95,-15.93,;45.35,-17.41,;46.04,-14.83,;47.53,-15.23,;47.92,-16.72,;49.41,-17.11,;48.61,-14.14,;48.21,-12.65,;50.1,-14.53,;51.19,-13.45,;50.79,-11.95,;51.88,-10.87,;51.48,-9.38,;49.99,-8.98,;52.56,-8.29,;52.67,-13.84,;53.76,-12.75,;53.08,-15.33,)|
Show InChI InChI=1S/C61H96N18O15S3/c1-30(2)22-39(51(84)68-33(6)50(83)73-40(23-31(3)4)53(86)76-43(28-96)55(88)72-38(60(93)94)17-18-47(63)80)75-56(89)45-15-11-21-79(45)59(92)44(29-97)77-57(90)46-16-10-20-78(46)58(91)37(14-9-19-66-61(64)65)71-49(82)32(5)69-52(85)41(74-54(87)42(27-95)70-48(81)25-62)24-34-26-67-36-13-8-7-12-35(34)36/h7-8,12-13,26,30-33,37-46,67,95-97H,9-11,14-25,27-29,62H2,1-6H3,(H2,63,80)(H,68,84)(H,69,85)(H,70,81)(H,71,82)(H,72,88)(H,73,83)(H,74,87)(H,75,89)(H,76,86)(H,77,90)(H,93,94)(H4,64,65,66)/t32-,33-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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>1.20E+5n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using H-D-Val-Leu-Lys-AMC as substrate assessed as residual activity by fluorescence plate reader analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50431223
PNG
(CHEMBL2332615)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#16])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C55H88N16O16S4/c1-28(2)20-34(66-48(80)37(25-88)63-42(74)22-56)45(77)60-23-43(75)62-33(8-5-16-59-55(57)58)52(84)70-17-6-10-41(70)51(83)69-39(27-90)53(85)71-18-7-9-40(71)50(82)64-32(15-19-91-4)46(78)61-29(3)44(76)65-35(21-30-11-13-31(73)14-12-30)47(79)68-38(26-89)49(81)67-36(24-72)54(86)87/h11-14,28-29,32-41,72-73,88-90H,5-10,15-27,56H2,1-4H3,(H,60,77)(H,61,78)(H,62,75)(H,63,74)(H,64,82)(H,65,76)(H,66,80)(H,67,81)(H,68,79)(H,69,83)(H,86,87)(H4,57,58,59)/t29-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
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>1.20E+5n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using H-D-Val-Leu-Lys-AMC as substrate assessed as residual activity by fluorescence plate reader analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50431220
PNG
(CHEMBL2332610)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N4CCC[C@H]4C(=O)N2)cc(CSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](CCCCN)C(O)=O)c3 |r|
Show InChI InChI=1S/C64H93N17O16S3/c1-35-53(86)75-44(25-36-13-15-40(83)16-14-36)56(89)77-46(57(90)74-43(63(96)97)8-2-3-17-65)33-99-30-38-22-37-23-39(24-38)31-100-34-47(61(94)81-21-7-12-50(81)62(95)80-20-6-10-48(80)58(91)72-35)78-59(92)49-11-5-19-79(49)60(93)42(9-4-18-69-64(67)68)73-52(85)27-70-51(84)26-71-55(88)45(32-98-29-37)76-54(87)41(66)28-82/h13-16,22-24,35,41-50,82-83H,2-12,17-21,25-34,65-66H2,1H3,(H,70,84)(H,71,88)(H,72,91)(H,73,85)(H,74,90)(H,75,86)(H,76,87)(H,77,89)(H,78,92)(H,96,97)(H4,67,68,69)/t35-,41-,42?,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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>1.20E+5n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human uPA using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorometric analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50431213
PNG
(CHEMBL2332604)
Show SMILES [#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#6]-c3cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c4ccc(-[#8])cc4)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6]-[#6](-[#8])=O)cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-2)c3 |r|
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
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>1.20E+5n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using H-D-Val-Leu-Lys-AMC as substrate assessed as residual activity by fluorescence plate reader analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50431217
PNG
(CHEMBL2332611)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7])-[#6@@H](-[#6])-[#8])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C59H93N17O19S3/c1-27(2)21-37(58(94)95)70-52(88)39(25-97)72-50(86)35(22-31-12-14-32(78)15-13-31)69-55(91)45(30(5)77)74-48(84)33(16-17-43(61)79)66-53(89)41-10-8-20-76(41)57(93)40(26-98)73-54(90)42-11-7-19-75(42)56(92)34(9-6-18-64-59(62)63)67-47(83)29(4)65-49(85)36(23-44(80)81)68-51(87)38(24-96)71-46(82)28(3)60/h12-15,27-30,33-42,45,77-78,96-98H,6-11,16-26,60H2,1-5H3,(H2,61,79)(H,65,85)(H,66,89)(H,67,83)(H,68,87)(H,69,91)(H,70,88)(H,71,82)(H,72,86)(H,73,90)(H,74,84)(H,80,81)(H,94,95)(H4,62,63,64)/t28-,29-,30+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,45-/m0/s1
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>1.20E+5n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human plasmin using H-D-Val-Leu-Lys-AMC as substrate assessed as residual activity by fluorescence plate reader analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50431213
PNG
(CHEMBL2332604)
Show SMILES [#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#6]-c3cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c4ccc(-[#8])cc4)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6]-[#6](-[#8])=O)cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-2)c3 |r|
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
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>1.20E+5n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorescence plate reader analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50431213
PNG
(CHEMBL2332604)
Show SMILES [#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#6]-c3cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c4ccc(-[#8])cc4)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6]-[#6](-[#8])=O)cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-2)c3 |r|
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
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>1.20E+5n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human tPA using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorometric analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50431213
PNG
(CHEMBL2332604)
Show SMILES [#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#6]-c3cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c4ccc(-[#8])cc4)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6]-[#6](-[#8])=O)cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-2)c3 |r|
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
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>1.20E+5n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human trypsin using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorescence plate reader analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50431220
PNG
(CHEMBL2332610)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N4CCC[C@H]4C(=O)N2)cc(CSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](CCCCN)C(O)=O)c3 |r|
Show InChI InChI=1S/C64H93N17O16S3/c1-35-53(86)75-44(25-36-13-15-40(83)16-14-36)56(89)77-46(57(90)74-43(63(96)97)8-2-3-17-65)33-99-30-38-22-37-23-39(24-38)31-100-34-47(61(94)81-21-7-12-50(81)62(95)80-20-6-10-48(80)58(91)72-35)78-59(92)49-11-5-19-79(49)60(93)42(9-4-18-69-64(67)68)73-52(85)27-70-51(84)26-71-55(88)45(32-98-29-37)76-54(87)41(66)28-82/h13-16,22-24,35,41-50,82-83H,2-12,17-21,25-34,65-66H2,1H3,(H,70,84)(H,71,88)(H,72,91)(H,73,85)(H,74,90)(H,75,86)(H,76,87)(H,77,89)(H,78,92)(H,96,97)(H4,67,68,69)/t35-,41-,42?,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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>1.20E+5n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human tPA using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorometric analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50431213
PNG
(CHEMBL2332604)
Show SMILES [#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#6]-c3cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c4ccc(-[#8])cc4)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6]-[#6](-[#8])=O)cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-2)c3 |r|
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
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>1.20E+5n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human uPA using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity by fluorometric analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50431220
PNG
(CHEMBL2332610)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N4CCC[C@H]4C(=O)N2)cc(CSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](CCCCN)C(O)=O)c3 |r|
Show InChI InChI=1S/C64H93N17O16S3/c1-35-53(86)75-44(25-36-13-15-40(83)16-14-36)56(89)77-46(57(90)74-43(63(96)97)8-2-3-17-65)33-99-30-38-22-37-23-39(24-38)31-100-34-47(61(94)81-21-7-12-50(81)62(95)80-20-6-10-48(80)58(91)72-35)78-59(92)49-11-5-19-79(49)60(93)42(9-4-18-69-64(67)68)73-52(85)27-70-51(84)26-71-55(88)45(32-98-29-37)76-54(87)41(66)28-82/h13-16,22-24,35,41-50,82-83H,2-12,17-21,25-34,65-66H2,1H3,(H,70,84)(H,71,88)(H,72,91)(H,73,85)(H,74,90)(H,75,86)(H,76,87)(H,77,89)(H,78,92)(H,96,97)(H4,67,68,69)/t35-,41-,42?,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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>1.20E+5n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


Assay Description
Inhibition of human PK using Z-Phe-Arg-AMC as substrate assessed as residual activity by fluorometric analysis


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%