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7 similar compounds to monomer 20995

Compile data set for download or QSAR
Wt: 858.0
BDBM20996
Wt: 812.0
BDBM20999
Wt: 842.0
BDBM21000
Wt: 737.9
BDBM20993
Wt: 735.9
BDBM21006
Wt: 1351.5
BDBM50431213
Wt: 1380.6
BDBM50431214

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 20996,20999,21000,20993,21006,50431213,50431214   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Plasma kallikrein


(Homo sapiens (Human))
BDBM50431213
PNG
(CHEMBL2332604)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC1=O)C(=O)NCC(O)=O)cc(CSC[C@H](NC(=O)CN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N2)c3
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne EPFL

Curated by ChEMBL


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


J Med Chem 56: 3742-6 (2013)


Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM21006
PNG
((2R)-5-[(diaminomethylidene)amino]-2-[(2R)-3-(meth...)
Show SMILES CSC[C@H](NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C41H49N7O4S/c1-53-28-36(46-37(49)27-31-19-21-33(22-20-31)32-16-9-4-10-17-32)40(52)47-34(18-11-24-45-41(42)43)39(51)48-35(26-30-14-7-3-8-15-30)38(50)44-25-23-29-12-5-2-6-13-29/h2-10,12-17,19-22,34-36H,11,18,23-28H2,1H3,(H,44,50)(H,46,49)(H,47,52)(H,48,51)(H4,42,43,45)/t34-,35+,36+/m1/s1
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19 -10.5n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM20999
PNG
((2R)-2-[(2R)-3-(benzylsulfanyl)-2-[1-(4-phenylphen...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C47H53N7O4S/c48-47(49)51-28-13-22-40(45(57)54-41(30-35-16-7-2-8-17-35)44(56)50-29-27-34-14-5-1-6-15-34)53-46(58)42(33-59-32-37-18-9-3-10-19-37)52-43(55)31-36-23-25-39(26-24-36)38-20-11-4-12-21-38/h1-12,14-21,23-26,40-42H,13,22,27-33H2,(H,50,56)(H,52,55)(H,53,58)(H,54,57)(H4,48,49,51)/t40-,41+,42+/m1/s1
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24 -10.4n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM20993
PNG
((2R)-5-[(diaminomethylidene)amino]-N-[(1S)-2-(4-hy...)
Show SMILES NC(N)=NCCC[C@@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C40H47N7O5S/c41-40(42)44-22-7-12-33(46-39(52)35(26-53)45-36(49)25-29-13-17-31(18-14-29)30-10-5-2-6-11-30)38(51)47-34(24-28-15-19-32(48)20-16-28)37(50)43-23-21-27-8-3-1-4-9-27/h1-6,8-11,13-20,33-35,48,53H,7,12,21-26H2,(H,43,50)(H,45,49)(H,46,52)(H,47,51)(H4,41,42,44)/t33-,34+,35+/m1/s1
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45 -10.0n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM20996
PNG
((2R)-5-[(diaminomethylidene)amino]-N-[(1S)-2-(4-hy...)
Show SMILES COc1ccc(CSC[C@H](NC(=O)Cc2ccc(cc2)-c2ccccc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C48H55N7O6S/c1-61-40-24-18-36(19-25-40)31-62-32-43(53-44(57)30-35-14-20-38(21-15-35)37-11-6-3-7-12-37)47(60)54-41(13-8-27-52-48(49)50)46(59)55-42(29-34-16-22-39(56)23-17-34)45(58)51-28-26-33-9-4-2-5-10-33/h2-7,9-12,14-25,41-43,56H,8,13,26-32H2,1H3,(H,51,58)(H,53,57)(H,54,60)(H,55,59)(H4,49,50,52)/t41-,42+,43+/m1/s1
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112 -9.48n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM21000
PNG
((2R)-5-[(diaminomethylidene)amino]-2-[(2R)-3-{[(4-...)
Show SMILES COc1ccc(CSC[C@H](NC(=O)Cc2ccc(cc2)-c2ccccc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C48H55N7O5S/c1-60-40-25-21-37(22-26-40)32-61-33-43(53-44(56)31-36-19-23-39(24-20-36)38-16-9-4-10-17-38)47(59)54-41(18-11-28-52-48(49)50)46(58)55-42(30-35-14-7-3-8-15-35)45(57)51-29-27-34-12-5-2-6-13-34/h2-10,12-17,19-26,41-43H,11,18,27-33H2,1H3,(H,51,57)(H,53,56)(H,54,59)(H,55,58)(H4,49,50,52)/t41-,42+,43+/m1/s1
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464 -8.63n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50431213
PNG
(CHEMBL2332604)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC1=O)C(=O)NCC(O)=O)cc(CSC[C@H](NC(=O)CN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N2)c3
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
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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
Plasminogen


(Homo sapiens (Human))
BDBM50431214
PNG
(CHEMBL2332603)
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](CCCN=C(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)NCC(N)=O)c3
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
Plasma kallikrein


(Homo sapiens (Human))
BDBM50431213
PNG
(CHEMBL2332604)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC1=O)C(=O)NCC(O)=O)cc(CSC[C@H](NC(=O)CN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N2)c3
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
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>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 C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC1=O)C(=O)NCC(O)=O)cc(CSC[C@H](NC(=O)CN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N2)c3
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
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>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
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50431213
PNG
(CHEMBL2332604)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC1=O)C(=O)NCC(O)=O)cc(CSC[C@H](NC(=O)CN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N2)c3
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
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>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
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50431213
PNG
(CHEMBL2332604)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC1=O)C(=O)NCC(O)=O)cc(CSC[C@H](NC(=O)CN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N2)c3
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
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>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
Plasminogen


(Homo sapiens (Human))
BDBM50431213
PNG
(CHEMBL2332604)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC1=O)C(=O)NCC(O)=O)cc(CSC[C@H](NC(=O)CN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N2)c3
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
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>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
Trypsin-1


(Homo sapiens (Human))
BDBM50431213
PNG
(CHEMBL2332604)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC1=O)C(=O)NCC(O)=O)cc(CSC[C@H](NC(=O)CN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N2)c3
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
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>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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50431213
PNG
(CHEMBL2332604)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC1=O)C(=O)NCC(O)=O)cc(CSC[C@H](NC(=O)CN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N2)c3
Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1
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>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