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Compile Data Set for Download or QSAR

Found 54036 hits with Last Name = 'he' and Initial = 'l'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14073
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...)
Show SMILES [#6]-[#7]-[#6@H](-[#6](-c1ccccc1)-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C34H39N7O3S/c1-37-29(28(22-12-4-2-5-13-22)23-14-6-3-7-15-23)33(44)41-21-11-18-26(41)31(43)39-25(17-10-20-38-34(35)36)30(42)32-40-24-16-8-9-19-27(24)45-32/h2-9,12-16,19,25-26,28-29,37H,10-11,17-18,20-21H2,1H3,(H,39,43)(H4,35,36,38)/t25-,26-,29+/m0/s1
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0.000650 -72.4 4.5n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189803
PNG
(US9174982, 377)
Show SMILES COC1(C)CCC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCC(C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)C1)c1ccc(Cl)cc1 |t:6,(7.24,-3.72,;7.96,-5.08,;7.15,-6.39,;8.68,-6.33,;7.15,-7.93,;5.81,-8.7,;4.48,-7.93,;4.48,-6.39,;3.14,-5.62,;3.14,-4.08,;4.48,-3.31,;4.48,-1.77,;3.14,-1,;1.81,-1.77,;1.81,-3.31,;3.14,.54,;4.48,1.31,;4.48,2.85,;3.14,3.62,;3.14,5.16,;4.48,5.93,;1.81,5.93,;1.81,7.47,;1.81,9.01,;3.35,7.47,;.27,7.47,;-.5,6.14,;-2.04,6.14,;-2.81,7.47,;-4.35,7.47,;-5.12,6.14,;-6.66,6.14,;-7.43,4.81,;-8.97,4.81,;-9.74,6.14,;-11.1,5.42,;-11.1,6.86,;-8.97,7.47,;-7.43,7.47,;-2.04,8.81,;-.5,8.81,;-2.81,10.14,;-2.04,11.48,;-4.35,10.14,;1.81,2.85,;.48,3.62,;-.86,2.85,;-.86,1.31,;-2.19,.54,;-3.52,1.31,;-4.99,.84,;-5.89,2.08,;-4.99,3.33,;-3.52,2.85,;-2.19,3.62,;1.81,1.31,;5.81,-5.62,;3.14,-8.7,;3.14,-10.24,;1.81,-11.01,;.48,-10.24,;-.86,-11.01,;.48,-8.7,;1.81,-7.93,)|
Show InChI InChI=1/C47H54ClN7O8S/c1-46(57)16-12-31(13-17-46)28-50-41-11-9-38(26-42(41)55(58)59)64(60,61)52-45(56)40-10-8-36(25-43(40)63-37-24-33-15-19-49-44(33)51-29-37)54-22-20-53(21-23-54)30-34-27-47(2,62-3)18-14-39(34)32-4-6-35(48)7-5-32/h4-11,15,19,24-26,29,31,50,57H,12-14,16-18,20-23,27-28,30H2,1-3H3,(H,49,51)(H,52,56)
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<0.00100<-68.5n/an/an/an/an/an/a25



ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US9174982 (2015)


BindingDB Entry DOI: 10.7270/Q2RB73D5
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189797
PNG
(US9174982, 371 | US9174982, 376)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NCC4CCC(C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:59,(8.08,-9.44,;7.26,-8.14,;8.8,-8.19,;7.26,-6.6,;5.93,-5.83,;4.59,-6.6,;3.26,-5.83,;3.26,-4.29,;4.59,-3.52,;4.59,-1.98,;3.26,-1.21,;1.92,-1.98,;1.92,-3.52,;3.26,.33,;4.59,1.1,;4.59,2.64,;3.26,3.41,;3.26,4.95,;4.59,5.72,;1.92,5.72,;1.92,7.26,;1.92,8.8,;3.46,7.26,;.38,7.26,;-.39,5.93,;-1.93,5.93,;-2.7,7.26,;-4.24,7.26,;-5.01,8.59,;-6.55,8.59,;-7.32,7.26,;-8.86,7.26,;-9.63,8.59,;-10.99,7.87,;-10.99,9.32,;-8.86,9.93,;-7.32,9.93,;-1.93,8.59,;-.39,8.59,;-2.7,9.93,;-1.93,11.26,;-4.24,9.93,;1.92,2.64,;.59,3.41,;-.74,2.64,;-.74,1.1,;-2.08,.33,;-3.41,1.1,;-4.87,.63,;-5.78,1.87,;-4.87,3.12,;-3.41,2.64,;-2.08,3.41,;1.92,1.1,;4.59,-8.14,;5.93,-8.91,;3.26,-8.91,;3.26,-10.45,;1.92,-11.22,;.59,-10.45,;-.74,-11.22,;.59,-8.91,;1.92,-8.14,)|
Show InChI InChI=1S/C46H53ClN8O7S/c1-45(2)14-12-33(39(25-45)31-4-6-34(47)7-5-31)29-53-18-20-54(21-19-53)35-8-9-38(41(23-35)62-36-22-32-13-17-48-42(32)50-27-36)44(56)52-63(60,61)37-24-40(55(58)59)43(51-28-37)49-26-30-10-15-46(3,57)16-11-30/h4-9,13,17,22-24,27-28,30,57H,10-12,14-16,18-21,25-26,29H2,1-3H3,(H,48,50)(H,49,51)(H,52,56)
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<0.00100<-68.5n/an/an/an/an/an/a25



ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US9174982 (2015)


BindingDB Entry DOI: 10.7270/Q2RB73D5
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM144940
PNG
(US8952157, 122 | US9303025, 122)
Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccccc1F)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1 |t:46|
Show InChI InChI=1S/C44H50ClFN6O6S/c1-44(2)19-16-31(37(28-44)30-8-10-32(45)11-9-30)29-50-22-24-51(25-23-50)34-12-14-36(42(26-34)58-41-7-5-4-6-38(41)46)43(53)48-59(56,57)35-13-15-39(40(27-35)52(54)55)47-33-17-20-49(3)21-18-33/h4-15,26-27,33,47H,16-25,28-29H2,1-3H3,(H,48,53)
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<0.00100<-68.5n/an/an/an/an/an/a25



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189799
PNG
(US10213433, Compound 373 | US9174982, 373)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(=O)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:58|
Show InChI InChI=1S/C44H47ClN8O8S/c1-44(2)13-11-31(37(26-44)29-3-5-32(45)6-4-29)28-50-15-17-51(18-16-50)33-7-9-36(40(24-33)61-34-23-30-12-14-46-41(30)47-27-34)42(54)49-62(58,59)35-8-10-38(39(25-35)53(56)57)48-43(55)52-19-21-60-22-20-52/h3-10,12,14,23-25,27H,11,13,15-22,26,28H2,1-2H3,(H,46,47)(H,48,55)(H,49,54)
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<0.00100<-68.5n/an/an/an/an/an/a25



ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US9174982 (2015)


BindingDB Entry DOI: 10.7270/Q2RB73D5
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189797
PNG
(US9174982, 371 | US9174982, 376)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NCC4CCC(C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:59,(8.08,-9.44,;7.26,-8.14,;8.8,-8.19,;7.26,-6.6,;5.93,-5.83,;4.59,-6.6,;3.26,-5.83,;3.26,-4.29,;4.59,-3.52,;4.59,-1.98,;3.26,-1.21,;1.92,-1.98,;1.92,-3.52,;3.26,.33,;4.59,1.1,;4.59,2.64,;3.26,3.41,;3.26,4.95,;4.59,5.72,;1.92,5.72,;1.92,7.26,;1.92,8.8,;3.46,7.26,;.38,7.26,;-.39,5.93,;-1.93,5.93,;-2.7,7.26,;-4.24,7.26,;-5.01,8.59,;-6.55,8.59,;-7.32,7.26,;-8.86,7.26,;-9.63,8.59,;-10.99,7.87,;-10.99,9.32,;-8.86,9.93,;-7.32,9.93,;-1.93,8.59,;-.39,8.59,;-2.7,9.93,;-1.93,11.26,;-4.24,9.93,;1.92,2.64,;.59,3.41,;-.74,2.64,;-.74,1.1,;-2.08,.33,;-3.41,1.1,;-4.87,.63,;-5.78,1.87,;-4.87,3.12,;-3.41,2.64,;-2.08,3.41,;1.92,1.1,;4.59,-8.14,;5.93,-8.91,;3.26,-8.91,;3.26,-10.45,;1.92,-11.22,;.59,-10.45,;-.74,-11.22,;.59,-8.91,;1.92,-8.14,)|
Show InChI InChI=1S/C46H53ClN8O7S/c1-45(2)14-12-33(39(25-45)31-4-6-34(47)7-5-31)29-53-18-20-54(21-19-53)35-8-9-38(41(23-35)62-36-22-32-13-17-48-42(32)50-27-36)44(56)52-63(60,61)37-24-40(55(58)59)43(51-28-37)49-26-30-10-15-46(3,57)16-11-30/h4-9,13,17,22-24,27-28,30,57H,10-12,14-16,18-21,25-26,29H2,1-3H3,(H,48,50)(H,49,51)(H,52,56)
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<0.00100<-68.5n/an/an/an/an/an/a25



ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US9174982 (2015)


BindingDB Entry DOI: 10.7270/Q2RB73D5
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178562
PNG
(US9125913, 121)
Show SMILES CN(C)CCOc1ccc(c(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCN4CCCC4)c(c3)[N+]([O-])=O)c(Oc3ccccc3)c2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C47H54ClN7O7S/c1-51(2)29-30-61-40-16-19-42(35-11-13-37(48)14-12-35)36(31-40)34-53-25-27-54(28-26-53)38-15-18-43(46(32-38)62-39-9-4-3-5-10-39)47(56)50-63(59,60)41-17-20-44(45(33-41)55(57)58)49-21-8-24-52-22-6-7-23-52/h3-5,9-20,31-33,49H,6-8,21-30,34H2,1-2H3,(H,50,56)
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0.00100n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


US Patent US9125913 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93PP
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM144940
PNG
(US8952157, 122 | US9303025, 122)
Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccccc1F)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1 |t:46|
Show InChI InChI=1S/C44H50ClFN6O6S/c1-44(2)19-16-31(37(28-44)30-8-10-32(45)11-9-30)29-50-22-24-51(25-23-50)34-12-14-36(42(26-34)58-41-7-5-4-6-38(41)46)43(53)48-59(56,57)35-13-15-39(40(27-35)52(54)55)47-33-17-20-49(3)21-18-33/h4-15,26-27,33,47H,16-25,28-29H2,1-3H3,(H,48,53)
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<0.00100<-68.5n/an/an/an/an/an/a25



AbbVie Inc.

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 μM (2 starting concentration; 10% DMSO) and 10 μ...


US Patent US9303025 (2016)


BindingDB Entry DOI: 10.7270/Q2XD10JP
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189804
PNG
(US10213433, Compound 378 | US9174982, 378)
Show SMILES COC1(C)CCC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)C1)c1ccc(Cl)cc1 |t:6|
Show InChI InChI=1/C45H50ClN7O8S/c1-45(59-2)15-11-38(31-3-5-34(46)6-4-31)33(26-45)29-51-17-19-52(20-18-51)35-7-9-39(42(24-35)61-36-23-32-12-16-47-43(32)49-28-36)44(54)50-62(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-60-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)
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<0.00100<-68.5n/an/an/an/an/an/a25



ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US9174982 (2015)


BindingDB Entry DOI: 10.7270/Q2RB73D5
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189800
PNG
(US10213433, Compound 374 | US9174982, 374)
Show SMILES COCC1CCC(CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:49,(-10.07,6.16,;-8.53,6.16,;-7.76,4.83,;-6.22,4.83,;-5.45,3.49,;-3.91,3.49,;-3.14,4.83,;-1.6,4.83,;-.83,6.16,;.71,6.16,;1.48,4.83,;3.02,4.83,;3.79,6.16,;3.02,7.49,;1.48,7.49,;.71,8.83,;1.48,10.16,;-.83,8.83,;5.33,6.16,;5.33,7.7,;6.87,6.16,;5.33,4.62,;6.67,3.85,;8,4.62,;6.67,2.31,;8,1.54,;8,,;6.67,-.77,;5.33,,;5.33,1.54,;4,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;;-1.46,-.48,;-2.37,.77,;-1.46,2.02,;,1.54,;1.33,2.31,;6.67,-2.31,;8,-3.08,;8,-4.62,;6.67,-5.39,;6.67,-6.93,;8,-7.7,;8,-9.24,;9.34,-10.01,;10.67,-9.24,;11.49,-10.55,;12.21,-9.29,;10.67,-7.7,;9.34,-6.93,;6.67,-10.01,;6.67,-11.55,;5.33,-12.32,;4,-11.55,;2.67,-12.32,;4,-10.01,;5.33,-9.24,;5.33,-4.62,;5.33,-3.08,;-3.91,6.16,;-5.45,6.16,)|
Show InChI InChI=1S/C48H56ClN7O7S/c1-48(2)18-16-36(42(27-48)34-8-10-37(49)11-9-34)30-54-20-22-55(23-21-54)38-12-14-41(45(25-38)63-39-24-35-17-19-50-46(35)52-29-39)47(57)53-64(60,61)40-13-15-43(44(26-40)56(58)59)51-28-32-4-6-33(7-5-32)31-62-3/h8-15,17,19,24-26,29,32-33,51H,4-7,16,18,20-23,27-28,30-31H2,1-3H3,(H,50,52)(H,53,57)
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<0.00100<-68.5n/an/an/an/an/an/a25



ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US9174982 (2015)


BindingDB Entry DOI: 10.7270/Q2RB73D5
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178836
PNG
(US9125913, 408)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1 |c:58|
Show InChI InChI=1S/C45H48ClFN6O8S/c1-44(2)15-14-31(36(26-44)30-6-8-32(46)9-7-30)27-51-18-20-52(21-19-51)33-10-12-35(41(24-33)61-40-5-3-4-37-42(40)49-29-48-37)43(54)50-62(57,58)34-11-13-39(38(25-34)53(55)56)60-28-45(47)16-22-59-23-17-45/h3-13,24-25,29H,14-23,26-28H2,1-2H3,(H,48,49)(H,50,54)
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0.00200n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


US Patent US9125913 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93PP
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178855
PNG
(US9125913, 427)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1 |c:55|
Show InChI InChI=1S/C44H48Cl2N6O6S/c1-44(2)15-12-31(36(24-44)30-6-8-32(45)9-7-30)27-51-16-18-52(19-17-51)33-10-11-35(41(22-33)58-40-5-3-4-39-37(40)26-48-49-39)42(53)50-59(54,55)34-23-38(46)43(47-25-34)57-28-29-13-20-56-21-14-29/h3-11,22-23,25-26,29H,12-21,24,27-28H2,1-2H3,(H,48,49)(H,50,53)
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AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


US Patent US9125913 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93PP
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM189567
PNG
(US10213433, Compound 129 | US9174982, 129)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4CCN(CC4)C(CF)CF)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:62|
Show InChI InChI=1S/C48H54ClF2N7O7S/c1-48(2)15-11-35(42(26-48)33-3-5-36(49)6-4-33)30-55-19-21-57(22-20-55)37-7-9-41(45(24-37)65-39-23-34-12-16-52-46(34)53-29-39)47(59)54-66(62,63)40-8-10-44(43(25-40)58(60)61)64-31-32-13-17-56(18-14-32)38(27-50)28-51/h3-10,12,16,23-25,29,32,38H,11,13-15,17-22,26-28,30-31H2,1-2H3,(H,52,53)(H,54,59)
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0.00200 -66.8n/an/an/an/an/an/a25



ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US9174982 (2015)


BindingDB Entry DOI: 10.7270/Q2RB73D5
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178843
PNG
(US9125913, 415)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CN(CC(F)F)CCO4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1 |c:61|
Show InChI InChI=1/C46H51ClF2N8O7S/c1-46(2)15-14-31(37(24-46)30-6-8-32(47)9-7-30)26-54-16-18-56(19-17-54)33-10-12-36(42(22-33)64-41-5-3-4-39-44(41)52-29-51-39)45(58)53-65(61,62)35-11-13-38(40(23-35)57(59)60)50-25-34-27-55(20-21-63-34)28-43(48)49/h3-13,22-23,29,34,43,50H,14-21,24-28H2,1-2H3,(H,51,52)(H,53,58)
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0.00200n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


US Patent US9125913 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93PP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028533
PNG
(4-Carbamoyl-2-{4-[(2,4-diamino-pteridin-6-ylmethyl...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(N)=O)C(O)=O
Show InChI InChI=1S/C20H23N9O4/c1-29(9-11-8-24-17-15(25-11)16(22)27-20(23)28-17)12-4-2-10(3-5-12)18(31)26-13(19(32)33)6-7-14(21)30/h2-5,8,13H,6-7,9H2,1H3,(H2,21,30)(H,26,31)(H,32,33)(H4,22,23,24,27,28)
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0.00270n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028539
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CNC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O
Show InChI InChI=1S/C21H25N9O4/c1-24-15(31)8-7-14(20(33)34)27-19(32)11-3-5-13(6-4-11)30(2)10-12-9-25-18-16(26-12)17(22)28-21(23)29-18/h3-6,9,14H,7-8,10H2,1-2H3,(H,24,31)(H,27,32)(H,33,34)(H4,22,23,25,28,29)
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0.00270n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028542
PNG
(CHEMBL293546 | derivative of methotrexate)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)N[C@@H](CC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H27N9O8/c1-33(10-12-9-27-20-18(28-12)19(25)31-24(26)32-20)13-4-2-11(3-5-13)21(37)30-14(22(38)39)6-7-16(34)29-15(23(40)41)8-17(35)36/h2-5,9,14-15H,6-8,10H2,1H3,(H,29,34)(H,30,37)(H,35,36)(H,38,39)(H,40,41)(H4,25,26,27,31,32)/t14?,15-/m0/s1
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0.00280n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028536
PNG
(4-(Carboxymethyl-carbamoyl)-2-{4-[(2,4-diamino-pte...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25N9O6/c1-31(10-12-8-26-19-17(27-12)18(23)29-22(24)30-19)13-4-2-11(3-5-13)20(35)28-14(21(36)37)6-7-15(32)25-9-16(33)34/h2-5,8,14H,6-7,9-10H2,1H3,(H,25,32)(H,28,35)(H,33,34)(H,36,37)(H4,23,24,26,29,30)
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0.00290n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178853
PNG
(US9125913, 425)
Show SMILES CN(C)CC(=O)N1CCO[C@H](COc2ncc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cccc3[nH]ncc23)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)C1 |t:51|
Show InChI InChI=1S/C47H54Cl2N8O7S/c1-47(2)15-14-32(38(24-47)31-8-10-33(48)11-9-31)27-55-16-18-56(19-17-55)34-12-13-37(43(22-34)64-42-7-5-6-41-39(42)26-51-52-41)45(59)53-65(60,61)36-23-40(49)46(50-25-36)63-30-35-28-57(20-21-62-35)44(58)29-54(3)4/h5-13,22-23,25-26,35H,14-21,24,27-30H2,1-4H3,(H,51,52)(H,53,59)/t35-/m0/s1
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0.00300n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


US Patent US9125913 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93PP
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178566
PNG
(US9125913, 125)
Show SMILES CN(C)CCOc1ccc(c(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]ccc34)c2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C48H52ClN7O8S/c1-53(2)24-27-63-38-11-14-40(34-6-8-36(49)9-7-34)35(28-38)32-54-20-22-55(23-21-54)37-10-13-42(47(29-37)64-46-5-3-4-43-41(46)16-19-50-43)48(57)52-65(60,61)39-12-15-44(45(30-39)56(58)59)51-31-33-17-25-62-26-18-33/h3-16,19,28-30,33,50-51H,17-18,20-27,31-32H2,1-2H3,(H,52,57)
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0.00300n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


US Patent US9125913 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93PP
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178839
PNG
(US9125913, 411)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CN(CCO4)C4CC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1 |c:61|
Show InChI InChI=1/C47H53ClN8O7S/c1-47(2)17-16-32(39(26-47)31-6-8-33(48)9-7-31)29-53-18-20-54(21-19-53)35-12-14-38(45(24-35)63-44-5-3-4-41-40(44)28-50-51-41)46(57)52-64(60,61)37-13-15-42(43(25-37)56(58)59)49-27-36-30-55(22-23-62-36)34-10-11-34/h3-9,12-15,24-25,28,34,36,49H,10-11,16-23,26-27,29-30H2,1-2H3,(H,50,51)(H,52,57)
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0.00300n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


US Patent US9125913 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93PP
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178831
PNG
(US9125913, 403)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1 |c:57|
Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)17-14-32(37(26-45)31-6-8-33(46)9-7-31)28-51-18-20-52(21-19-51)34-10-12-36(42(24-34)60-41-5-3-4-39-43(41)49-29-48-39)44(54)50-61(57,58)35-11-13-38(40(25-35)53(55)56)47-27-30-15-22-59-23-16-30/h3-13,24-25,29-30,47H,14-23,26-28H2,1-2H3,(H,48,49)(H,50,54)
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0.00300n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


US Patent US9125913 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93PP
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50167296
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-ethylhyd...)
Show SMILES CCN(NC(=O)O[C@@H](C)CC1CCCCC1)C#N
Show InChI InChI=1S/C13H23N3O2/c1-3-16(10-14)15-13(17)18-11(2)9-12-7-5-4-6-8-12/h11-12H,3-9H2,1-2H3,(H,15,17)/t11-/m0/s1
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0.00300n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178856
PNG
(US9125913, 428)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@@H]4CCN(CC#N)C4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1 |c:58|
Show InChI InChI=1S/C45H48ClN9O6S/c1-45(2)16-14-31(37(26-45)30-6-8-32(46)9-7-30)27-53-20-22-54(23-21-53)34-10-12-36(42(24-34)61-41-5-3-4-39-43(41)49-29-48-39)44(56)51-62(59,60)35-11-13-38(40(25-35)55(57)58)50-33-15-18-52(28-33)19-17-47/h3-13,24-25,29,33,50H,14-16,18-23,26-28H2,1-2H3,(H,48,49)(H,51,56)/t33-/m1/s1
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0.00300n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


US Patent US9125913 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93PP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028541
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CCCCCNC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O
Show InChI InChI=1S/C25H33N9O4/c1-3-4-5-12-28-19(35)11-10-18(24(37)38)31-23(36)15-6-8-17(9-7-15)34(2)14-16-13-29-22-20(30-16)21(26)32-25(27)33-22/h6-9,13,18H,3-5,10-12,14H2,1-2H3,(H,28,35)(H,31,36)(H,37,38)(H4,26,27,29,32,33)
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0.00350n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028531
PNG
(4-Benzylcarbamoyl-2-{4-[(2,4-diamino-pteridin-6-yl...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)NCc1ccccc1)C(O)=O
Show InChI InChI=1S/C27H29N9O4/c1-36(15-18-14-31-24-22(32-18)23(28)34-27(29)35-24)19-9-7-17(8-10-19)25(38)33-20(26(39)40)11-12-21(37)30-13-16-5-3-2-4-6-16/h2-10,14,20H,11-13,15H2,1H3,(H,30,37)(H,33,38)(H,39,40)(H4,28,29,31,34,35)
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0.00360n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028538
PNG
(CHEMBL293147 | derivative of methotrexate)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C25H29N9O8/c1-34(11-13-10-28-21-19(29-13)20(26)32-25(27)33-21)14-4-2-12(3-5-14)22(38)31-16(24(41)42)6-8-17(35)30-15(23(39)40)7-9-18(36)37/h2-5,10,15-16H,6-9,11H2,1H3,(H,30,35)(H,31,38)(H,36,37)(H,39,40)(H,41,42)(H4,26,27,28,32,33)/t15-,16?/m0/s1
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0.00370n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50028540
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(C)C(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O
Show InChI InChI=1S/C22H27N9O4/c1-30(2)16(32)9-8-15(21(34)35)27-20(33)12-4-6-14(7-5-12)31(3)11-13-10-25-19-17(26-13)18(23)28-22(24)29-19/h4-7,10,15H,8-9,11H2,1-3H3,(H,27,33)(H,34,35)(H4,23,24,25,28,29)
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0.00390n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50167295
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-propylhy...)
Show SMILES CCCN(NC(=O)O[C@@H](C)CC1CCCCC1)C#N
Show InChI InChI=1S/C14H25N3O2/c1-3-9-17(11-15)16-14(18)19-12(2)10-13-7-5-4-6-8-13/h12-13H,3-10H2,1-2H3,(H,16,18)/t12-/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant of compound against L. casei Dihydrofolate reductase


J Med Chem 27: 1672-6 (1985)


BindingDB Entry DOI: 10.7270/Q2G73CQG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM50167302
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-isobutyl...)
Show SMILES CC(C)CN(NC(=O)O[C@@H](C)CC1CCCCC1)C#N
Show InChI InChI=1S/C15H27N3O2/c1-12(2)10-18(11-16)17-15(19)20-13(3)9-14-7-5-4-6-8-14/h12-14H,4-10H2,1-3H3,(H,17,19)/t13-/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178846
PNG
(US9125913, 418)
Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cccc2[nH]cnc12)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1 |t:49|
Show InChI InChI=1S/C45H51ClN8O6S/c1-45(2)18-15-31(37(27-45)30-7-9-32(46)10-8-30)28-52-21-23-53(24-22-52)34-11-13-36(42(25-34)60-41-6-4-5-39-43(41)48-29-47-39)44(55)50-61(58,59)35-12-14-38(40(26-35)54(56)57)49-33-16-19-51(3)20-17-33/h4-14,25-26,29,33,49H,15-24,27-28H2,1-3H3,(H,47,48)(H,50,55)
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0.00400n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


US Patent US9125913 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93PP
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178883
PNG
(US9125913, 455)
Show SMILES COCCOCCN1CCO[C@H](CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cccc3[nH]cnc23)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)C1 |t:54|
Show InChI InChI=1S/C49H59ClN8O9S/c1-49(2)16-15-35(41(29-49)34-7-9-36(50)10-8-34)31-55-17-19-57(20-18-55)37-11-13-40(46(27-37)67-45-6-4-5-43-47(45)53-33-52-43)48(59)54-68(62,63)39-12-14-42(44(28-39)58(60)61)51-30-38-32-56(22-24-66-38)21-23-65-26-25-64-3/h4-14,27-28,33,38,51H,15-26,29-32H2,1-3H3,(H,52,53)(H,54,59)/t38-/m1/s1
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0.00400n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


US Patent US9125913 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93PP
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0.00430n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dihydrofolate reductase in mouse L1210 cells


J Med Chem 25: 182-7 (1982)


BindingDB Entry DOI: 10.7270/Q2KS6QJZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178876
PNG
(US9125913, 448)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NC4CCN(CC4)C4CC4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1 |c:58|
Show InChI InChI=1S/C46H52Cl2N8O4S/c1-46(2)17-14-31(38(26-46)30-6-8-32(47)9-7-30)29-54-20-22-56(23-21-54)35-12-13-37(43(24-35)60-42-5-3-4-41-39(42)28-50-52-41)45(57)53-61(58,59)36-25-40(48)44(49-27-36)51-33-15-18-55(19-16-33)34-10-11-34/h3-9,12-13,24-25,27-28,33-34H,10-11,14-23,26,29H2,1-2H3,(H,49,51)(H,50,52)(H,53,57)
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0.00500n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


US Patent US9125913 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93PP
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM144855
PNG
(US8952157, 37 | US9303025, 37)
Show SMILES CN(C)CCOc1ccc(c(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(C)CC4)c(c3)[N+]([O-])=O)c(Oc3cccc(Cl)c3)c2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C46H51Cl2N7O7S/c1-51(2)25-26-61-38-12-15-41(32-7-9-34(47)10-8-32)33(27-38)31-53-21-23-54(24-22-53)37-11-14-42(45(29-37)62-39-6-4-5-35(48)28-39)46(56)50-63(59,60)40-13-16-43(44(30-40)55(57)58)49-36-17-19-52(3)20-18-36/h4-16,27-30,36,49H,17-26,31H2,1-3H3,(H,50,56)
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0.00500 -64.5n/an/an/an/an/an/a25



AbbVie Inc.

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 μM (2 starting concentration; 10% DMSO) and 10 μ...


US Patent US9303025 (2016)


BindingDB Entry DOI: 10.7270/Q2XD10JP
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM145154
PNG
(US8952157, 345 | US9303025, 345)
Show SMILES COC1CCC(CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc(N)c(Cl)c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:46,(-11.47,3.54,;-10.7,2.21,;-9.16,2.21,;-8.39,.88,;-6.85,.88,;-6.08,2.21,;-4.54,2.21,;-3.77,3.54,;-2.23,3.54,;-1.46,2.21,;.08,2.21,;.85,3.54,;.08,4.88,;-1.46,4.88,;-2.23,6.21,;-1.46,7.54,;-3.77,6.21,;2.39,3.54,;2.39,5.08,;3.93,3.54,;2.39,2,;3.72,1.23,;5.06,2,;3.72,-.31,;5.06,-1.08,;5.06,-2.62,;3.72,-3.39,;2.39,-2.62,;2.39,-1.08,;1.06,-.31,;-.28,-1.08,;-1.61,-.31,;-2.94,-1.08,;-2.94,-2.62,;-4.28,-3.39,;-1.61,-3.39,;-1.61,-4.93,;-.28,-2.62,;3.72,-4.93,;5.06,-5.7,;5.06,-7.24,;3.72,-8.01,;3.72,-9.55,;5.06,-10.32,;5.06,-11.86,;6.39,-12.63,;7.73,-11.86,;8.54,-13.16,;9.26,-11.91,;7.73,-10.32,;6.39,-9.55,;3.72,-12.63,;3.72,-14.17,;2.39,-14.94,;1.06,-14.17,;-.28,-14.94,;1.06,-12.63,;2.39,-11.86,;2.39,-7.24,;2.39,-5.7,;-6.85,3.54,;-8.39,3.54,)|
Show InChI InChI=1S/C45H53Cl2N7O7S/c1-45(2)17-16-31(38(25-45)30-6-8-32(46)9-7-30)28-52-18-20-53(21-19-52)33-10-14-37(42(22-33)61-35-23-39(47)43(48)50-27-35)44(55)51-62(58,59)36-13-15-40(41(24-36)54(56)57)49-26-29-4-11-34(60-3)12-5-29/h6-10,13-15,22-24,27,29,34,49H,4-5,11-12,16-21,25-26,28H2,1-3H3,(H2,48,50)(H,51,55)
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0.00500 -64.5n/an/an/an/an/an/a25



AbbVie Inc.

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 μM (2 starting concentration; 10% DMSO) and 10 μ...


US Patent US9303025 (2016)


BindingDB Entry DOI: 10.7270/Q2XD10JP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50377655
PNG
(CHEMBL260160)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(cc1F)-n1ccccc1=O
Show InChI InChI=1S/C25H17Cl2FN4O4/c1-36-20-11-15(27)10-18(25(35)30-21-8-5-14(26)13-29-21)23(20)31-24(34)17-7-6-16(12-19(17)28)32-9-3-2-4-22(32)33/h2-13H,1H3,(H,31,34)(H,29,30,35)
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0.00500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17135
PNG
(3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...)
Show SMILES CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
Show InChI InChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33)
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0.00500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


J Med Chem 53: 6243-74 (2010)


Article DOI: 10.1021/jm100146h
BindingDB Entry DOI: 10.7270/Q2CR5VBB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM145154
PNG
(US8952157, 345 | US9303025, 345)
Show SMILES COC1CCC(CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc(N)c(Cl)c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:46,(-11.47,3.54,;-10.7,2.21,;-9.16,2.21,;-8.39,.88,;-6.85,.88,;-6.08,2.21,;-4.54,2.21,;-3.77,3.54,;-2.23,3.54,;-1.46,2.21,;.08,2.21,;.85,3.54,;.08,4.88,;-1.46,4.88,;-2.23,6.21,;-1.46,7.54,;-3.77,6.21,;2.39,3.54,;2.39,5.08,;3.93,3.54,;2.39,2,;3.72,1.23,;5.06,2,;3.72,-.31,;5.06,-1.08,;5.06,-2.62,;3.72,-3.39,;2.39,-2.62,;2.39,-1.08,;1.06,-.31,;-.28,-1.08,;-1.61,-.31,;-2.94,-1.08,;-2.94,-2.62,;-4.28,-3.39,;-1.61,-3.39,;-1.61,-4.93,;-.28,-2.62,;3.72,-4.93,;5.06,-5.7,;5.06,-7.24,;3.72,-8.01,;3.72,-9.55,;5.06,-10.32,;5.06,-11.86,;6.39,-12.63,;7.73,-11.86,;8.54,-13.16,;9.26,-11.91,;7.73,-10.32,;6.39,-9.55,;3.72,-12.63,;3.72,-14.17,;2.39,-14.94,;1.06,-14.17,;-.28,-14.94,;1.06,-12.63,;2.39,-11.86,;2.39,-7.24,;2.39,-5.7,;-6.85,3.54,;-8.39,3.54,)|
Show InChI InChI=1S/C45H53Cl2N7O7S/c1-45(2)17-16-31(38(25-45)30-6-8-32(46)9-7-30)28-52-18-20-53(21-19-52)33-10-14-37(42(22-33)61-35-23-39(47)43(48)50-27-35)44(55)51-62(58,59)36-13-15-40(41(24-36)54(56)57)49-26-29-4-11-34(60-3)12-5-29/h6-10,13-15,22-24,27,29,34,49H,4-5,11-12,16-21,25-26,28H2,1-3H3,(H2,48,50)(H,51,55)
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0.00500 -64.5n/an/an/an/an/an/a25



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM144855
PNG
(US8952157, 37 | US9303025, 37)
Show SMILES CN(C)CCOc1ccc(c(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(C)CC4)c(c3)[N+]([O-])=O)c(Oc3cccc(Cl)c3)c2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C46H51Cl2N7O7S/c1-51(2)25-26-61-38-12-15-41(32-7-9-34(47)10-8-32)33(27-38)31-53-21-23-54(24-22-53)37-11-14-42(45(29-37)62-39-6-4-5-35(48)28-39)46(56)50-63(59,60)40-13-16-43(44(30-40)55(57)58)49-36-17-19-52(3)20-18-36/h4-16,27-30,36,49H,17-26,31H2,1-3H3,(H,50,56)
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0.00500 -64.5n/an/an/an/an/an/a25



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178639
PNG
(US9125913, 205)
Show SMILES CN(C)CCOc1cccc(c1CN1CCN(CC1)c1ccc(C(=O)NS(=O)(=O)c2ccc(NC3CCN(C)CC3)c(c2)[N+]([O-])=O)c(Oc2cccc3[nH]ccc23)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C48H53ClN8O7S/c1-53(2)28-29-63-45-8-4-6-38(33-10-12-34(49)13-11-33)41(45)32-55-24-26-56(27-25-55)36-14-16-40(47(30-36)64-46-9-5-7-42-39(46)18-21-50-42)48(58)52-65(61,62)37-15-17-43(44(31-37)57(59)60)51-35-19-22-54(3)23-20-35/h4-18,21,30-31,35,50-51H,19-20,22-29,32H2,1-3H3,(H,52,58)
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0.00500n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


US Patent US9125913 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93PP
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14065
PNG
((2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[1-(1,3-...)
Show SMILES [#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C27H33N7O3S/c28-18(16-17-8-2-1-3-9-17)26(37)34-15-7-12-21(34)24(36)32-20(11-6-14-31-27(29)30)23(35)25-33-19-10-4-5-13-22(19)38-25/h1-5,8-10,13,18,20-21H,6-7,11-12,14-16,28H2,(H,32,36)(H4,29,30,31)/t18-,20?,21+/m1/s1
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0.00550 -66.9 21n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178793
PNG
(US9125913, 364)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(Br)c3)c(Oc3cccc4[nH]ccc34)c2)=C(C1)c1ccc(Cl)cc1 |c:55|
Show InChI InChI=1S/C45H49BrClN5O6S/c1-45(2)16-12-32(38(26-45)31-6-8-33(47)9-7-31)28-51-18-20-52(21-19-51)34-10-11-37(42(24-34)58-41-5-3-4-40-36(41)13-17-48-40)43(53)50-59(54,55)35-25-39(46)44(49-27-35)57-29-30-14-22-56-23-15-30/h3-11,13,17,24-25,27,30,48H,12,14-16,18-23,26,28-29H2,1-2H3,(H,50,53)
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0.00600n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


US Patent US9125913 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93PP
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50167298
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-benzyl-2-cyanohy...)
Show SMILES C[C@@H](CC1CCCCC1)OC(=O)NN(Cc1ccccc1)C#N
Show InChI InChI=1S/C18H25N3O2/c1-15(12-16-8-4-2-5-9-16)23-18(22)20-21(14-19)13-17-10-6-3-7-11-17/h3,6-7,10-11,15-16H,2,4-5,8-9,12-13H2,1H3,(H,20,22)/t15-/m0/s1
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0.00600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14127
PNG
(2-(5-carbamimidamido-2-{[(2S)-1-[(2R)-2-(methylami...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-c1nc2ccc(cc2s1)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C29H36N8O4S/c1-33-21(15-17-7-3-2-4-8-17)28(41)37-14-6-10-22(37)26(40)35-20(9-5-13-34-29(31)32)24(38)27-36-19-12-11-18(25(30)39)16-23(19)42-27/h2-4,7-8,11-12,16,20-22,33H,5-6,9-10,13-15H2,1H3,(H2,30,39)(H,35,40)(H4,31,32,34)/t20?,21-,22+/m1/s1
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0.00700n/a 5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178891
PNG
(US9125913, 463)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCC(F)(F)CC4)c(Cl)c3)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1 |c:57|
Show InChI InChI=1S/C45H48Cl2F2N6O5S/c1-44(2)15-14-31(36(24-44)30-6-8-32(46)9-7-30)26-54-18-20-55(21-19-54)33-10-11-35(40(22-33)60-39-5-3-4-38-41(39)52-28-51-38)42(56)53-61(57,58)34-23-37(47)43(50-25-34)59-27-29-12-16-45(48,49)17-13-29/h3-11,22-23,25,28-29H,12-21,24,26-27H2,1-2H3,(H,51,52)(H,53,56)
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0.00700n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


US Patent US9125913 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93PP
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178854
PNG
(US9125913, 426)
Show SMILES CN(C)CC(=O)N1CCO[C@@H](COc2ncc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cccc3[nH]ncc23)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)C1 |t:51|
Show InChI InChI=1S/C47H54Cl2N8O7S/c1-47(2)15-14-32(38(24-47)31-8-10-33(48)11-9-31)27-55-16-18-56(19-17-55)34-12-13-37(43(22-34)64-42-7-5-6-41-39(42)26-51-52-41)45(59)53-65(60,61)36-23-40(49)46(50-25-36)63-30-35-28-57(20-21-62-35)44(58)29-54(3)4/h5-13,22-23,25-26,35H,14-21,24,27-30H2,1-4H3,(H,51,52)(H,53,59)/t35-/m1/s1
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0.00700n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


US Patent US9125913 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93PP
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178842
PNG
(US9125913, 414)
Show SMILES COC1CCC(COc2ncc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cccc3[nH]ncc23)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:46,(17.62,-8.45,;16.29,-9.22,;14.96,-8.45,;14.96,-6.91,;13.62,-6.14,;12.29,-6.91,;10.96,-6.14,;9.62,-6.91,;8.29,-6.14,;6.95,-6.91,;5.62,-6.14,;5.62,-4.6,;6.95,-3.83,;8.29,-4.6,;9.62,-3.83,;4.29,-3.83,;5.06,-2.5,;3.52,-5.17,;2.95,-3.06,;1.62,-3.83,;1.62,-5.37,;.29,-3.06,;-1.05,-3.83,;-2.38,-3.06,;-2.38,-1.52,;-1.05,-.75,;.29,-1.52,;1.62,-.75,;1.62,.79,;2.95,1.56,;2.95,3.1,;1.62,3.87,;.29,3.1,;-1.18,3.57,;-2.08,2.33,;-1.18,1.08,;.29,1.56,;-3.71,-.75,;-5.05,-1.52,;-6.38,-.75,;-6.38,.79,;-7.72,1.56,;-7.72,3.1,;-9.05,3.87,;-9.05,5.41,;-7.72,6.18,;-8.44,7.54,;-6.99,7.54,;-6.38,5.41,;-6.38,3.87,;-10.38,3.1,;-10.38,1.56,;-11.72,.79,;-13.05,1.56,;-14.38,.79,;-13.05,3.1,;-11.72,3.87,;-5.05,1.56,;-3.71,.79,;12.29,-8.45,;13.62,-9.22,)|
Show InChI InChI=1S/C46H52Cl2N6O6S/c1-46(2)18-17-32(38(25-46)31-9-11-33(47)12-10-31)28-53-19-21-54(22-20-53)34-13-16-37(43(23-34)60-42-6-4-5-41-39(42)27-50-51-41)44(55)52-61(56,57)36-24-40(48)45(49-26-36)59-29-30-7-14-35(58-3)15-8-30/h4-6,9-13,16,23-24,26-27,30,35H,7-8,14-15,17-22,25,28-29H2,1-3H3,(H,50,51)(H,52,55)
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0.00700n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


US Patent US9125913 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93PP
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50167303
PNG
((1S)-2-cyclohexyl-1-methylethyl 2-butyl-2-cyanohyd...)
Show SMILES CCCCN(NC(=O)O[C@@H](C)CC1CCCCC1)C#N
Show InChI InChI=1S/C15H27N3O2/c1-3-4-10-18(12-16)17-15(19)20-13(2)11-14-8-6-5-7-9-14/h13-14H,3-11H2,1-2H3,(H,17,19)/t13-/m0/s1
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0.00700n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 15: 3039-43 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.032
BindingDB Entry DOI: 10.7270/Q2MS3S8C
More data for this
Ligand-Target Pair
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