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Compile Data Set for Download or QSAR

Found 40 hits with Last Name = 'sivaraman' and Initial = 'j'   
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
Procathepsin L


(Homo sapiens (Human))		BDBM50121305
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-mercapto-prop...)
Show SMILES NC(=N)NCCCC(NC(=O)C(CS)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C40H53N7O4S/c41-40(42)44-23-10-17-33(38(50)47-34(25-29-13-6-2-7-14-29)37(49)43-24-22-28-11-4-1-5-12-28)46-39(51)35(27-52)45-36(48)26-30-18-20-32(21-19-30)31-15-8-3-9-16-31/h1,3-5,8-9,11-12,15-16,18-21,29,33-35,52H,2,6-7,10,13-14,17,22-27H2,(H,43,49)(H,45,48)(H,46,51)(H,47,50)(H4,41,42,44)
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 16n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50121291
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-methylsulfany...)
Show SMILES CSCC(NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C50H58N8O5S/c1-64-34-44(55-45(59)33-38-24-26-40(27-25-38)39-21-12-5-13-22-39)49(63)56-41(23-14-29-54-50(51)52)47(61)58-43(32-37-19-10-4-11-20-37)48(62)57-42(31-36-17-8-3-9-18-36)46(60)53-30-28-35-15-6-2-7-16-35/h2-13,15-22,24-27,41-44H,14,23,28-34H2,1H3,(H,53,60)(H,55,59)(H,56,63)(H,57,62)(H,58,61)(H4,51,52,54)/t41-,42?,43?,44?/m1/s1
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 19n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM21006
PNG
((2R)-5-[(diaminomethylidene)amino]-2-[(2R)-3-(meth...)
Show SMILES [#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
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 -44.1n/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
Procathepsin L


(Homo sapiens (Human))		BDBM50121299
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-mercapto-prop...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)C(CS)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C49H56N8O5S/c50-49(51)53-28-13-22-40(55-48(62)43(33-63)54-44(58)32-37-23-25-39(26-24-37)38-20-11-4-12-21-38)46(60)57-42(31-36-18-9-3-10-19-36)47(61)56-41(30-35-16-7-2-8-17-35)45(59)52-29-27-34-14-5-1-6-15-34/h1-12,14-21,23-26,40-43,63H,13,22,27-33H2,(H,52,59)(H,54,58)(H,55,62)(H,56,61)(H,57,60)(H4,50,51,53)/t40-,41?,42?,43?/m1/s1
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 21n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM20998
PNG
((2R)-5-[(diaminomethylidene)amino]-N-[(1S)-2-pheny...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C40H47N7O4S/c41-40(42)44-23-10-17-33(38(50)47-34(25-29-13-6-2-7-14-29)37(49)43-24-22-28-11-4-1-5-12-28)46-39(51)35(27-52)45-36(48)26-30-18-20-32(21-19-30)31-15-8-3-9-16-31/h1-9,11-16,18-21,33-35,52H,10,17,22-27H2,(H,43,49)(H,45,48)(H,46,51)(H,47,50)(H4,41,42,44)/t33-,34+,35+/m1/s1
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 21 -43.8n/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
Procathepsin L


(Homo sapiens (Human))		BDBM20997
PNG
((2S)-N-[(1R)-4-[(diaminomethylidene)amino]-1-{[(1S...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C57H64N8O6/c58-57(59)62-35-12-20-50(56(71)65-51(37-41-25-31-48(66)32-26-41)54(69)61-36-33-40-13-4-1-5-14-40)64-55(70)49(63-53(68)39-43-23-29-47(30-24-43)45-17-8-3-9-18-45)19-10-11-34-60-52(67)38-42-21-27-46(28-22-42)44-15-6-2-7-16-44/h1-9,13-18,21-32,49-51,66H,10-12,19-20,33-39H2,(H,60,67)(H,61,69)(H,63,68)(H,64,70)(H,65,71)(H4,58,59,62)/t49-,50+,51-/m0/s1
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 23 -43.6n/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
Procathepsin L


(Homo sapiens (Human))		BDBM20999
PNG
((2R)-2-[(2R)-3-(benzylsulfanyl)-2-[1-(4-phenylphen...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#16]-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
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 -43.5n/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
Procathepsin L


(Homo sapiens (Human))		BDBM50121290
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-mercapto-prop...)
Show SMILES NC(=N)NCCCC(NC(=O)C(CS)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NC(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)
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 45n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM20993
PNG
((2R)-5-[(diaminomethylidene)amino]-N-[(1S)-2-(4-hy...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
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 -41.9n/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
Procathepsin L


(Homo sapiens (Human))		BDBM50121286
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-mercapto-prop...)
Show SMILES NC(=N)NCCCC(NC(=O)C(CS)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C42H48N8O4S/c43-42(44)46-22-9-16-35(49-41(54)37(27-55)48-38(51)24-29-17-19-31(20-18-29)30-12-5-2-6-13-30)40(53)50-36(25-32-26-47-34-15-8-7-14-33(32)34)39(52)45-23-21-28-10-3-1-4-11-28/h1-8,10-15,17-20,26,35-37,47,55H,9,16,21-25,27H2,(H,45,52)(H,48,51)(H,49,54)(H,50,53)(H4,43,44,46)
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 67n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM20996
PNG
((2R)-5-[(diaminomethylidene)amino]-N-[(1S)-2-(4-hy...)
Show SMILES [#6]-[#8]-c1ccc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c2ccc(cc2)-c2ccccc2)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6]-[#6]-c2ccccc2)cc1 |r|
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 -39.7n/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
Procathepsin L


(Homo sapiens (Human))		BDBM20995
PNG
((2R)-2-[(2R)-3-(benzylsulfanyl)-2-[1-(4-phenylphen...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#16]-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C47H53N7O5S/c48-47(49)51-27-10-17-40(45(58)54-41(29-34-20-24-39(55)25-21-34)44(57)50-28-26-33-11-4-1-5-12-33)53-46(59)42(32-60-31-36-13-6-2-7-14-36)52-43(56)30-35-18-22-38(23-19-35)37-15-8-3-9-16-37/h1-9,11-16,18-25,40-42,55H,10,17,26-32H2,(H,50,57)(H,52,56)(H,53,59)(H,54,58)(H4,48,49,51)/t40-,41+,42+/m1/s1
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 155 -38.9n/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		3D
3D Structure (crystal)
Procathepsin L


(Homo sapiens (Human))		BDBM50121298
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-mercapto-prop...)
Show SMILES NC(=N)NCCCC(NC(=O)C(CS)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C44H49N7O4S/c45-44(46)48-24-9-16-37(50-43(55)39(29-56)49-40(52)28-31-17-20-35(21-18-31)33-12-5-2-6-13-33)42(54)51-38(41(53)47-25-23-30-10-3-1-4-11-30)27-32-19-22-34-14-7-8-15-36(34)26-32/h1-8,10-15,17-22,26,37-39,56H,9,16,23-25,27-29H2,(H,47,53)(H,49,52)(H,50,55)(H,51,54)(H4,45,46,48)
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 160n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50121300
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-mercapto-prop...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)C(CS)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C41H48N8O5S/c42-37(51)33(23-27-11-4-1-5-12-27)48-39(53)34(24-28-13-6-2-7-14-28)49-38(52)32(17-10-22-45-41(43)44)47-40(54)35(26-55)46-36(50)25-29-18-20-31(21-19-29)30-15-8-3-9-16-30/h1-9,11-16,18-21,32-35,55H,10,17,22-26H2,(H2,42,51)(H,46,50)(H,47,54)(H,48,53)(H,49,52)(H4,43,44,45)/t32-,33?,34?,35?/m1/s1
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 170n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50121300
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-mercapto-prop...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)C(CS)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C41H48N8O5S/c42-37(51)33(23-27-11-4-1-5-12-27)48-39(53)34(24-28-13-6-2-7-14-28)49-38(52)32(17-10-22-45-41(43)44)47-40(54)35(26-55)46-36(50)25-29-18-20-31(21-19-29)30-15-8-3-9-16-30/h1-9,11-16,18-21,32-35,55H,10,17,22-26H2,(H2,42,51)(H,46,50)(H,47,54)(H,48,53)(H,49,52)(H4,43,44,45)/t32-,33?,34?,35?/m1/s1
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 170n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50121301
PNG
(5-Amino-2-[2-(2-biphenyl-4-yl-acetylamino)-3-methy...)
Show SMILES CSCC(NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@H](CCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C49H56N6O5S/c1-61-34-44(52-45(56)33-38-24-26-40(27-25-38)39-21-12-5-13-22-39)49(60)53-41(23-14-29-50)47(58)55-43(32-37-19-10-4-11-20-37)48(59)54-42(31-36-17-8-3-9-18-36)46(57)51-30-28-35-15-6-2-7-16-35/h2-13,15-22,24-27,41-44H,14,23,28-34,50H2,1H3,(H,51,57)(H,52,56)(H,53,60)(H,54,59)(H,55,58)/t41-,42?,43?,44?/m1/s1
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 200n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50121292
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-methylsulfany...)
Show SMILES CSCC(NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCCc1ccccc1
Show InChI InChI=1S/C51H60N8O5S/c1-65-35-45(56-46(60)34-39-26-28-41(29-27-39)40-23-12-5-13-24-40)50(64)57-42(25-15-31-55-51(52)53)48(62)59-44(33-38-20-10-4-11-21-38)49(63)58-43(32-37-18-8-3-9-19-37)47(61)54-30-14-22-36-16-6-2-7-17-36/h2-13,16-21,23-24,26-29,42-45H,14-15,22,25,30-35H2,1H3,(H,54,61)(H,56,60)(H,57,64)(H,58,63)(H,59,62)(H4,52,53,55)/t42-,43?,44?,45?/m1/s1
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 210n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50121288
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-mercapto-prop...)
Show SMILES CCC(NC(=O)C(CCCNC(N)=N)NC(=O)C(CS)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C35H45N7O4S/c1-2-28(32(44)38-21-19-24-10-5-3-6-11-24)41-33(45)29(14-9-20-39-35(36)37)42-34(46)30(23-47)40-31(43)22-25-15-17-27(18-16-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28-30,47H,2,9,14,19-23H2,1H3,(H,38,44)(H,40,43)(H,41,45)(H,42,46)(H4,36,37,39)
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 210n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50121295
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-methylsulfany...)
Show SMILES CSCCC(NC(=O)C(CCCNC(N)=N)NC(=O)C(CSC)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C37H49N7O4S2/c1-49-23-20-31(34(46)40-22-19-26-10-5-3-6-11-26)44-35(47)30(14-9-21-41-37(38)39)43-36(48)32(25-50-2)42-33(45)24-27-15-17-29(18-16-27)28-12-7-4-8-13-28/h3-8,10-13,15-18,30-32H,9,14,19-25H2,1-2H3,(H,40,46)(H,42,45)(H,43,48)(H,44,47)(H4,38,39,41)
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 240n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50121293
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-mercapto-prop...)
Show SMILES NC(=N)NCCCC(NC(=O)C(CS)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NC(Cc1ccc(cc1)-c1ccccc1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C46H51N7O4S/c47-46(48)50-27-10-17-39(52-45(57)41(31-58)51-42(54)30-34-20-24-38(25-21-34)36-15-8-3-9-16-36)44(56)53-40(43(55)49-28-26-32-11-4-1-5-12-32)29-33-18-22-37(23-19-33)35-13-6-2-7-14-35/h1-9,11-16,18-25,39-41,58H,10,17,26-31H2,(H,49,55)(H,51,54)(H,52,57)(H,53,56)(H4,47,48,50)
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 270n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50121289
PNG
(2-{2-[2-(2-Biphenyl-4-yl-acetylamino)-3-methylsulf...)
Show SMILES CSCC(NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC(C)C)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C38H51N7O4S/c1-26(2)23-32(35(47)41-22-20-27-11-6-4-7-12-27)45-36(48)31(15-10-21-42-38(39)40)44-37(49)33(25-50-3)43-34(46)24-28-16-18-30(19-17-28)29-13-8-5-9-14-29/h4-9,11-14,16-19,26,31-33H,10,15,20-25H2,1-3H3,(H,41,47)(H,43,46)(H,44,49)(H,45,48)(H4,39,40,42)
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 270n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM21005
PNG
((2R)-5-[(diaminomethylidene)amino]-N-[(1S)-2-pheny...)
Show SMILES [#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C42H51N7O4/c1-2-13-35(47-38(50)29-32-21-23-34(24-22-32)33-18-10-5-11-19-33)40(52)48-36(20-12-26-46-42(43)44)41(53)49-37(28-31-16-8-4-9-17-31)39(51)45-27-25-30-14-6-3-7-15-30/h3-11,14-19,21-24,35-37H,2,12-13,20,25-29H2,1H3,(H,45,51)(H,47,50)(H,48,52)(H,49,53)(H4,43,44,46)/t35-,36+,37-/m0/s1
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 460 -36.2n/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
Procathepsin L


(Homo sapiens (Human))		BDBM21000
PNG
((2R)-5-[(diaminomethylidene)amino]-2-[(2R)-3-{[(4-...)
Show SMILES [#6]-[#8]-c1ccc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c2ccc(cc2)-c2ccccc2)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccccc2)-[#6](=O)-[#7]-[#6]-[#6]-c2ccccc2)cc1 |r|
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 -36.1n/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
Procathepsin L


(Homo sapiens (Human))		BDBM50121287
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-pentanoylamino]...)
Show SMILES CCCC(NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C51H60N8O5/c1-2-16-42(56-46(60)35-39-26-28-41(29-27-39)40-23-13-6-14-24-40)48(62)57-43(25-15-31-55-51(52)53)49(63)59-45(34-38-21-11-5-12-22-38)50(64)58-44(33-37-19-9-4-10-20-37)47(61)54-32-30-36-17-7-3-8-18-36/h3-14,17-24,26-29,42-45H,2,15-16,25,30-35H2,1H3,(H,54,61)(H,56,60)(H,57,62)(H,58,64)(H,59,63)(H4,52,53,55)/t42?,43-,44?,45?/m1/s1
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 490n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM21001
PNG
((2S)-N-[(1R)-4-[(diaminomethylidene)amino]-1-{[(1S...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C57H64N8O5/c58-57(59)62-36-15-25-50(56(70)65-51(38-42-18-7-2-8-19-42)54(68)61-37-34-41-16-5-1-6-17-41)64-55(69)49(63-53(67)40-44-28-32-48(33-29-44)46-22-11-4-12-23-46)24-13-14-35-60-52(66)39-43-26-30-47(31-27-43)45-20-9-3-10-21-45/h1-12,16-23,26-33,49-51H,13-15,24-25,34-40H2,(H,60,66)(H,61,68)(H,63,67)(H,64,69)(H,65,70)(H4,58,59,62)/t49-,50+,51-/m0/s1
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 511 -35.9n/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 B


(Homo sapiens (Human))		BDBM50121286
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-mercapto-prop...)
Show SMILES NC(=N)NCCCC(NC(=O)C(CS)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C42H48N8O4S/c43-42(44)46-22-9-16-35(49-41(54)37(27-55)48-38(51)24-29-17-19-31(20-18-29)30-12-5-2-6-13-30)40(53)50-36(25-32-26-47-34-15-8-7-14-33(32)34)39(52)45-23-21-28-10-3-1-4-11-28/h1-8,10-15,17-20,26,35-37,47,55H,9,16,21-25,27H2,(H,45,52)(H,48,51)(H,49,54)(H,50,53)(H4,43,44,46)
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 560n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Specificity of Cathepsin B inhibition by the compound

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50121302
PNG
(2-(2-{2-[2-(2-Biphenyl-4-yl-acetylamino)-3-methyls...)
Show SMILES CSC[C@H](NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C38H41N5O5S/c1-49-25-33(42-34(44)23-28-17-19-30(20-18-28)29-15-9-4-10-16-29)37(47)40-24-35(45)41-32(22-27-13-7-3-8-14-27)38(48)43-31(36(39)46)21-26-11-5-2-6-12-26/h2-20,31-33H,21-25H2,1H3,(H2,39,46)(H,40,47)(H,41,45)(H,42,44)(H,43,48)/t31-,32-,33-/m0/s1
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 930n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50121286
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-mercapto-prop...)
Show SMILES NC(=N)NCCCC(NC(=O)C(CS)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C42H48N8O4S/c43-42(44)46-22-9-16-35(49-41(54)37(27-55)48-38(51)24-29-17-19-31(20-18-29)30-12-5-2-6-13-30)40(53)50-36(25-32-26-47-34-15-8-7-14-33(32)34)39(52)45-23-21-28-10-3-1-4-11-28/h1-8,10-15,17-20,26,35-37,47,55H,9,16,21-25,27H2,(H,45,52)(H,48,51)(H,49,54)(H,50,53)(H4,43,44,46)
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 1.00E+3n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Specificity of Cathepsin K inhibition by the compound

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50121290
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-mercapto-prop...)
Show SMILES NC(=N)NCCCC(NC(=O)C(CS)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NC(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)
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 2.90E+3n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Specificity of Cathepsin K inhibition by the compound

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50121297
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-mercapto-prop...)
Show SMILES NC(=N)NCCCC(NC(=O)C(CCCNC(N)=N)NC(=O)C(CS)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C37H50N10O4S/c38-36(39)43-20-7-13-29(33(49)42-22-19-25-9-3-1-4-10-25)46-34(50)30(14-8-21-44-37(40)41)47-35(51)31(24-52)45-32(48)23-26-15-17-28(18-16-26)27-11-5-2-6-12-27/h1-6,9-12,15-18,29-31,52H,7-8,13-14,19-24H2,(H,42,49)(H,45,48)(H,46,50)(H,47,51)(H4,38,39,43)(H4,40,41,44)
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 3.90E+3n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50121291
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-methylsulfany...)
Show SMILES CSCC(NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C50H58N8O5S/c1-64-34-44(55-45(59)33-38-24-26-40(27-25-38)39-21-12-5-13-22-39)49(63)56-41(23-14-29-54-50(51)52)47(61)58-43(32-37-19-10-4-11-20-37)48(62)57-42(31-36-17-8-3-9-18-36)46(60)53-30-28-35-15-6-2-7-16-35/h2-13,15-22,24-27,41-44H,14,23,28-34H2,1H3,(H,53,60)(H,55,59)(H,56,63)(H,57,62)(H,58,61)(H4,51,52,54)/t41-,42?,43?,44?/m1/s1
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 4.10E+3n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Specificity of Cathepsin B inhibition by the compound

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50121291
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-methylsulfany...)
Show SMILES CSCC(NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C50H58N8O5S/c1-64-34-44(55-45(59)33-38-24-26-40(27-25-38)39-21-12-5-13-22-39)49(63)56-41(23-14-29-54-50(51)52)47(61)58-43(32-37-19-10-4-11-20-37)48(62)57-42(31-36-17-8-3-9-18-36)46(60)53-30-28-35-15-6-2-7-16-35/h2-13,15-22,24-27,41-44H,14,23,28-34H2,1H3,(H,53,60)(H,55,59)(H,56,63)(H,57,62)(H,58,61)(H4,51,52,54)/t41-,42?,43?,44?/m1/s1
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 5.90E+3n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Specificity of Cathepsin K inhibition by the compound

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM21002
PNG
((2R)-5-[(diaminomethylidene)amino]-N-[(1S)-2-(4-hy...)
Show SMILES [#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C41H49N7O5/c1-2-34(46-37(50)27-30-15-19-32(20-16-30)31-12-7-4-8-13-31)39(52)47-35(14-9-24-45-41(42)43)40(53)48-36(26-29-17-21-33(49)22-18-29)38(51)44-25-23-28-10-5-3-6-11-28/h3-8,10-13,15-22,34-36,49H,2,9,14,23-27H2,1H3,(H,44,51)(H,46,50)(H,47,52)(H,48,53)(H4,42,43,45)/t34-,35+,36-/m0/s1
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 6.00E+3 -29.8n/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
Procathepsin L


(Homo sapiens (Human))		BDBM50121303
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-methylsulfany...)
Show SMILES CSCC(NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C49H56N8O5S/c1-63-33-43(54-44(58)31-36-24-26-39(27-25-36)38-21-12-5-13-22-38)48(62)55-40(23-14-28-52-49(50)51)46(60)57-42(30-35-17-8-3-9-18-35)47(61)56-41(29-34-15-6-2-7-16-34)45(59)53-32-37-19-10-4-11-20-37/h2-13,15-22,24-27,40-43H,14,23,28-33H2,1H3,(H,53,59)(H,54,58)(H,55,62)(H,56,61)(H,57,60)(H4,50,51,52)/t40-,41?,42?,43?/m1/s1
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 6.60E+3n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM21003
PNG
((2R)-5-[(diaminomethylidene)amino]-2-[(2S)-2-forma...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#7+])-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C40H48N8O5/c41-26-35(46-36(50)25-29-13-17-31(18-14-29)30-10-5-2-6-11-30)39(53)47-33(12-7-22-45-40(42)43)38(52)48-34(24-28-15-19-32(49)20-16-28)37(51)44-23-21-27-8-3-1-4-9-27/h1-6,8-11,13-20,33-35,49H,7,12,21-26,41H2,(H,44,51)(H,46,50)(H,47,53)(H,48,52)(H4,42,43,45)/p+1/t33-,34+,35+/m1/s1
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 1.07E+4 -28.4n/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 B


(Homo sapiens (Human))		BDBM50121290
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-mercapto-prop...)
Show SMILES NC(=N)NCCCC(NC(=O)C(CS)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NC(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)
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 1.50E+4n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Specificity of Cathepsin B inhibition by the compound

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50121294
PNG
(2-(2-Biphenyl-4-yl-acetylamino)-N*1*-{1-[1-(1-carb...)
Show SMILES NC(=O)CC(NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C42H49N9O6/c43-36(52)26-35(48-37(53)25-29-18-20-31(21-19-29)30-15-8-3-9-16-30)41(57)49-32(17-10-22-47-42(45)46)39(55)51-34(24-28-13-6-2-7-14-28)40(56)50-33(38(44)54)23-27-11-4-1-5-12-27/h1-9,11-16,18-21,32-35H,10,17,22-26H2,(H2,43,52)(H2,44,54)(H,48,53)(H,49,57)(H,50,56)(H,51,55)(H4,45,46,47)/t32-,33?,34?,35?/m1/s1
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 3.80E+4n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM21004
PNG
((3S)-3-{[(1R)-4-[(diaminomethylidene)amino]-1-{[(1...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8-])=O)-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C41H47N7O7/c42-41(43)45-22-7-12-33(39(54)48-34(24-28-15-19-32(49)20-16-28)38(53)44-23-21-27-8-3-1-4-9-27)47-40(55)35(26-37(51)52)46-36(50)25-29-13-17-31(18-14-29)30-10-5-2-6-11-30/h1-6,8-11,13-20,33-35,49H,7,12,21-26H2,(H,44,53)(H,46,50)(H,47,55)(H,48,54)(H,51,52)(H4,42,43,45)/p-1/t33-,34+,35+/m1/s1
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 5.75E+4 -24.2n/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
Procathepsin L


(Homo sapiens (Human))		BDBM50121304
PNG
(2-[2-(2-Biphenyl-4-yl-acetylamino)-3-hydroxy-propi...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)C(CO)NC(=O)Cc1ccc(cc1)-c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C41H48N8O6/c42-37(52)33(23-27-11-4-1-5-12-27)48-39(54)34(24-28-13-6-2-7-14-28)49-38(53)32(17-10-22-45-41(43)44)47-40(55)35(26-50)46-36(51)25-29-18-20-31(21-19-29)30-15-8-3-9-16-30/h1-9,11-16,18-21,32-35,50H,10,17,22-26H2,(H2,42,52)(H,46,51)(H,47,55)(H,48,54)(H,49,53)(H4,43,44,45)/t32-,33?,34?,35?/m1/s1
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 7.40E+4n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50121296
PNG
(2-(2-{2-[2-(2-Acetylamino-4-methylsulfanyl-butyryl...)
Show SMILES CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1S/C27H40N8O8S/c1-15(36)32-18(10-11-44-2)26(42)35-20(13-22(29)38)25(41)31-14-23(39)33-19(12-16-6-4-3-5-7-16)27(43)34-17(24(30)40)8-9-21(28)37/h3-7,17-20H,8-14H2,1-2H3,(H2,28,37)(H2,29,38)(H2,30,40)(H,31,41)(H,32,36)(H,33,39)(H,34,43)(H,35,42)/t17-,18-,19-,20-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Inhibitory activity against human Cathepsin L

J Med Chem 45: 5321-9 (2002)


BindingDB Entry DOI: 10.7270/Q23B5ZH6
More data for this
Ligand-Target Pair