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Compile Data Set for Download or QSAR

Found 360 hits Enz. Inhib. hit(s) with all data for entry = 7330   
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
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


(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))
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))
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))
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))
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))
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


(Homo sapiens (Human))
BDBM189456
PNG
(US10213433, Compound 2 | US9174982, 2)
Show SMILES [O-][N+](=O)c1cc(ccc1NCCCN1CCOCC1)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C44H45ClN8O7S/c45-34-8-6-31(7-9-34)38-5-2-1-4-33(38)30-51-18-20-52(21-19-51)35-10-12-39(42(27-35)60-36-26-32-14-16-47-43(32)48-29-36)44(54)49-61(57,58)37-11-13-40(41(28-37)53(55)56)46-15-3-17-50-22-24-59-25-23-50/h1-2,4-14,16,26-29,46H,3,15,17-25,30H2,(H,47,48)(H,49,54)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189458
PNG
(US10213433, Compound 4 | US9174982, 4)
Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1 |t:49|
Show InChI InChI=1S/C45H51ClN8O6S/c1-45(2)16-12-32(39(27-45)30-4-6-33(46)7-5-30)29-52-20-22-53(23-21-52)35-8-10-38(42(25-35)60-36-24-31-13-17-47-43(31)48-28-36)44(55)50-61(58,59)37-9-11-40(41(26-37)54(56)57)49-34-14-18-51(3)19-15-34/h4-11,13,17,24-26,28,34,49H,12,14-16,18-23,27,29H2,1-3H3,(H,47,48)(H,50,55)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM60828
PNG
(ABT-199 | BDBM189459 | US10213433, Compound 5 | US...)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57|
Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/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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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189463
PNG
(US9174982, 39 | US9174982, 9)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCC(CC4)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:63,(8.32,-14.13,;7.51,-12.83,;9.04,-12.88,;7.51,-11.29,;6.17,-10.52,;4.84,-11.29,;3.5,-10.52,;3.5,-8.98,;4.84,-8.21,;4.84,-6.67,;3.5,-5.9,;2.17,-6.67,;2.17,-8.21,;3.5,-4.36,;4.84,-3.59,;4.84,-2.05,;3.5,-1.28,;3.5,.26,;2.17,1.03,;4.84,1.03,;4.84,2.57,;6.38,2.57,;3.3,2.57,;4.84,4.11,;3.5,4.88,;3.5,6.42,;4.84,7.19,;4.84,8.73,;3.5,9.5,;2.17,8.73,;.84,9.5,;.84,11.04,;2.17,11.81,;3.5,11.04,;-.5,11.81,;-1.83,11.04,;-3.16,11.81,;-3.16,13.35,;-1.83,14.12,;-.5,13.35,;6.17,6.42,;6.17,4.88,;7.51,7.19,;7.51,8.73,;8.84,6.42,;2.17,-2.05,;.84,-1.28,;-.5,-2.05,;-.5,-3.59,;-1.83,-4.36,;-3.16,-3.59,;-4.63,-4.06,;-5.53,-2.82,;-4.63,-1.57,;-3.16,-2.05,;-1.83,-1.28,;2.17,-3.59,;4.84,-12.83,;6.17,-13.6,;3.5,-13.6,;3.5,-15.14,;2.17,-15.91,;.84,-15.14,;-.5,-15.91,;.84,-13.6,;2.17,-12.83,)|
Show InChI InChI=1S/C49H57ClN8O7S/c1-49(2)17-15-35(43(30-49)33-3-5-36(50)6-4-33)32-55-19-21-56(22-20-55)39-11-13-42(46(28-39)65-40-27-34-16-18-51-47(34)52-31-40)48(59)54-66(62,63)41-12-14-44(45(29-41)58(60)61)53-37-7-9-38(10-8-37)57-23-25-64-26-24-57/h3-6,11-14,16,18,27-29,31,37-38,53H,7-10,15,17,19-26,30,32H2,1-2H3,(H,51,52)(H,54,59)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189464
PNG
(US10213433, Compound 10 | US9174982, 10)
Show SMILES COCCNc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1 |t:45|
Show InChI InChI=1S/C42H46ClN7O7S/c1-42(2)14-12-30(36(25-42)28-4-6-31(43)7-5-28)27-48-17-19-49(20-18-48)32-8-10-35(39(23-32)57-33-22-29-13-15-45-40(29)46-26-33)41(51)47-58(54,55)34-9-11-37(44-16-21-56-3)38(24-34)50(52)53/h4-11,13,15,22-24,26,44H,12,14,16-21,25,27H2,1-3H3,(H,45,46)(H,47,51)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189466
PNG
(US10213433, Compound 12 | US9174982, 12)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4COCCO4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57|
Show InChI InChI=1/C44H47ClN6O9S/c1-44(2)13-11-31(38(24-44)29-3-5-32(45)6-4-29)26-49-15-17-50(18-16-49)33-7-9-37(41(22-33)60-34-21-30-12-14-46-42(30)47-25-34)43(52)48-61(55,56)36-8-10-40(39(23-36)51(53)54)59-28-35-27-57-19-20-58-35/h3-10,12,14,21-23,25,35H,11,13,15-20,24,26-28H2,1-2H3,(H,46,47)(H,48,52)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189467
PNG
(US10213433, Compound 13 | US9174982, 13)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@H]4CCCOC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57|
Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-13-33(39(25-45)31-5-7-34(46)8-6-31)28-51-17-19-52(20-18-51)35-9-11-38(42(23-35)60-36-22-32-14-16-47-43(32)49-27-36)44(54)50-61(57,58)37-10-12-40(41(24-37)53(55)56)48-26-30-4-3-21-59-29-30/h5-12,14,16,22-24,27,30,48H,3-4,13,15,17-21,25-26,28-29H2,1-2H3,(H,47,49)(H,50,54)/t30-/m1/s1
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189469
PNG
(US10213433, Compound 15 | US9174982, 15)
Show SMILES CC1(C)CC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)CO1)c1ccc(Cl)cc1 |t:4|
Show InChI InChI=1S/C44H48ClN7O8S/c1-44(2)24-38(30-3-5-33(45)6-4-30)32(28-59-44)27-50-15-17-51(18-16-50)34-7-9-37(41(22-34)60-35-21-31-11-14-46-42(31)48-26-35)43(53)49-61(56,57)36-8-10-39(40(23-36)52(54)55)47-25-29-12-19-58-20-13-29/h3-11,14,21-23,26,29,47H,12-13,15-20,24-25,27-28H2,1-2H3,(H,46,48)(H,49,53)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189472
PNG
(US10213433, Compound 24 | US9174982, 24)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57|
Show InChI InChI=1S/C45H49ClN6O8S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)28-50-17-19-51(20-18-50)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)48-27-36)44(53)49-61(56,57)37-8-10-41(40(25-37)52(54)55)59-29-30-13-21-58-22-14-30/h3-10,12,16,23-25,27,30H,11,13-15,17-22,26,28-29H2,1-2H3,(H,47,48)(H,49,53)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189473
PNG
(US10213433, Compound 25 | US9174982, 25)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4COCCO4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57|
Show InChI InChI=1/C44H48ClN7O8S/c1-44(2)13-11-31(38(24-44)29-3-5-32(45)6-4-29)27-50-15-17-51(18-16-50)33-7-9-37(41(22-33)60-34-21-30-12-14-46-42(30)48-25-34)43(53)49-61(56,57)36-8-10-39(40(23-36)52(54)55)47-26-35-28-58-19-20-59-35/h3-10,12,14,21-23,25,35,47H,11,13,15-20,24,26-28H2,1-2H3,(H,46,48)(H,49,53)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189476
PNG
(US10213433, Compound 28 | US9174982, 28)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OC[C@@H]4COCCO4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57|
Show InChI InChI=1S/C44H47ClN6O9S/c1-44(2)13-11-31(38(24-44)29-3-5-32(45)6-4-29)26-49-15-17-50(18-16-49)33-7-9-37(41(22-33)60-34-21-30-12-14-46-42(30)47-25-34)43(52)48-61(55,56)36-8-10-40(39(23-36)51(53)54)59-28-35-27-57-19-20-58-35/h3-10,12,14,21-23,25,35H,11,13,15-20,24,26-28H2,1-2H3,(H,46,47)(H,48,52)/t35-/m0/s1
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189477
PNG
(US9174982, 29 | US9174982, 34)
Show SMILES COC1CCC(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:48,(-11.38,3.51,;-10.61,2.18,;-9.07,2.18,;-8.3,.84,;-6.76,.84,;-5.99,2.18,;-4.45,2.18,;-3.68,3.51,;-2.14,3.51,;-1.37,2.18,;.17,2.18,;.94,3.51,;.17,4.84,;-1.37,4.84,;-2.14,6.18,;-1.37,7.51,;-3.68,6.18,;2.48,3.51,;2.48,5.05,;4.02,3.51,;2.48,1.97,;3.81,1.2,;5.15,1.97,;3.81,-.34,;5.15,-1.11,;5.15,-2.65,;3.81,-3.42,;2.48,-2.65,;2.48,-1.11,;1.15,-.34,;-.19,-1.11,;-.19,-2.65,;-1.52,-3.42,;-2.85,-2.65,;-4.32,-3.12,;-5.22,-1.88,;-4.32,-.63,;-2.85,-1.11,;-1.52,-.34,;3.81,-4.96,;5.15,-5.73,;5.15,-7.27,;3.81,-8.04,;3.81,-9.58,;5.15,-10.35,;5.15,-11.89,;6.48,-12.66,;7.81,-11.89,;8.63,-13.19,;9.35,-11.94,;7.81,-10.35,;6.48,-9.58,;3.81,-12.66,;3.81,-14.2,;2.48,-14.97,;1.15,-14.2,;-.19,-14.97,;1.15,-12.66,;2.48,-11.89,;2.48,-7.27,;2.48,-5.73,;-6.76,3.51,;-8.3,3.51,)|
Show InChI InChI=1S/C47H54ClN7O7S/c1-47(2)18-16-34(41(27-47)32-6-8-35(48)9-7-32)30-53-20-22-54(23-21-53)36-10-14-40(44(25-36)62-38-24-33-17-19-49-45(33)51-29-38)46(56)52-63(59,60)39-13-15-42(43(26-39)55(57)58)50-28-31-4-11-37(61-3)12-5-31/h6-10,13-15,17,19,24-26,29,31,37,50H,4-5,11-12,16,18,20-23,27-28,30H2,1-3H3,(H,49,51)(H,52,56)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189478
PNG
(US10213433, Compound 30 | US9174982, 30)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OC[C@H]4COCCO4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57|
Show InChI InChI=1S/C44H47ClN6O9S/c1-44(2)13-11-31(38(24-44)29-3-5-32(45)6-4-29)26-49-15-17-50(18-16-49)33-7-9-37(41(22-33)60-34-21-30-12-14-46-42(30)47-25-34)43(52)48-61(55,56)36-8-10-40(39(23-36)51(53)54)59-28-35-27-57-19-20-58-35/h3-10,12,14,21-23,25,35H,11,13,15-20,24,26-28H2,1-2H3,(H,46,47)(H,48,52)/t35-/m1/s1
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189479
PNG
(US10213433, Compound 31 | US9174982, 31)
Show SMILES CC1(C)CC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4COCCO4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)CO1)c1ccc(Cl)cc1 |t:4|
Show InChI InChI=1/C43H46ClN7O9S/c1-43(2)22-37(28-3-5-31(44)6-4-28)30(26-59-43)25-49-13-15-50(16-14-49)32-7-9-36(40(20-32)60-33-19-29-11-12-45-41(29)47-23-33)42(52)48-61(55,56)35-8-10-38(39(21-35)51(53)54)46-24-34-27-57-17-18-58-34/h3-12,19-21,23,34,46H,13-18,22,24-27H2,1-2H3,(H,45,47)(H,48,52)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189480
PNG
(US10213433, Compound 32 | US9174982, 32)
Show SMILES CC1(C)CC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4COCCO4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)CO1)c1ccc(Cl)cc1 |t:4|
Show InChI InChI=1/C43H45ClN6O10S/c1-43(2)22-37(28-3-5-31(44)6-4-28)30(25-59-43)24-48-13-15-49(16-14-48)32-7-9-36(40(20-32)60-33-19-29-11-12-45-41(29)46-23-33)42(51)47-61(54,55)35-8-10-39(38(21-35)50(52)53)58-27-34-26-56-17-18-57-34/h3-12,19-21,23,34H,13-18,22,24-27H2,1-2H3,(H,45,46)(H,47,51)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189481
PNG
(US9174982, 33 | US9174982, 63)
Show SMILES CC1(C)CC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCC(CC4)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)CO1)c1ccc(Cl)cc1 |t:4,(8.32,-14.13,;7.51,-12.83,;9.04,-12.88,;6.17,-13.6,;4.84,-12.83,;4.84,-11.29,;3.5,-10.52,;3.5,-8.98,;4.84,-8.21,;4.84,-6.67,;3.5,-5.9,;2.17,-6.67,;2.17,-8.21,;3.5,-4.36,;4.84,-3.59,;4.84,-2.05,;3.5,-1.28,;3.5,.26,;2.17,1.03,;4.84,1.03,;4.84,2.57,;6.38,2.57,;3.3,2.57,;4.84,4.11,;3.5,4.88,;3.5,6.42,;4.84,7.19,;4.84,8.73,;3.5,9.5,;2.17,8.73,;.84,9.5,;.84,11.04,;2.17,11.81,;3.5,11.04,;-.5,11.81,;-1.83,11.04,;-3.16,11.81,;-3.16,13.35,;-1.83,14.12,;-.5,13.35,;6.17,6.42,;6.17,4.88,;7.51,7.19,;7.51,8.73,;8.84,6.42,;2.17,-2.05,;.84,-1.28,;-.5,-2.05,;-.5,-3.59,;-1.83,-4.36,;-3.16,-3.59,;-4.63,-4.06,;-5.53,-2.82,;-4.63,-1.57,;-3.16,-2.05,;-1.83,-1.28,;2.17,-3.59,;6.17,-10.52,;7.51,-11.29,;3.5,-13.6,;3.5,-15.14,;2.17,-15.91,;.84,-15.14,;-.5,-15.91,;.84,-13.6,;2.17,-12.83,)|
Show InChI InChI=1S/C48H55ClN8O8S/c1-48(2)28-42(32-3-5-35(49)6-4-32)34(31-64-48)30-54-17-19-55(20-18-54)38-11-13-41(45(26-38)65-39-25-33-15-16-50-46(33)51-29-39)47(58)53-66(61,62)40-12-14-43(44(27-40)57(59)60)52-36-7-9-37(10-8-36)56-21-23-63-24-22-56/h3-6,11-16,25-27,29,36-37,52H,7-10,17-24,28,30-31H2,1-2H3,(H,50,51)(H,53,58)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189477
PNG
(US9174982, 29 | US9174982, 34)
Show SMILES COC1CCC(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:48,(-11.38,3.51,;-10.61,2.18,;-9.07,2.18,;-8.3,.84,;-6.76,.84,;-5.99,2.18,;-4.45,2.18,;-3.68,3.51,;-2.14,3.51,;-1.37,2.18,;.17,2.18,;.94,3.51,;.17,4.84,;-1.37,4.84,;-2.14,6.18,;-1.37,7.51,;-3.68,6.18,;2.48,3.51,;2.48,5.05,;4.02,3.51,;2.48,1.97,;3.81,1.2,;5.15,1.97,;3.81,-.34,;5.15,-1.11,;5.15,-2.65,;3.81,-3.42,;2.48,-2.65,;2.48,-1.11,;1.15,-.34,;-.19,-1.11,;-.19,-2.65,;-1.52,-3.42,;-2.85,-2.65,;-4.32,-3.12,;-5.22,-1.88,;-4.32,-.63,;-2.85,-1.11,;-1.52,-.34,;3.81,-4.96,;5.15,-5.73,;5.15,-7.27,;3.81,-8.04,;3.81,-9.58,;5.15,-10.35,;5.15,-11.89,;6.48,-12.66,;7.81,-11.89,;8.63,-13.19,;9.35,-11.94,;7.81,-10.35,;6.48,-9.58,;3.81,-12.66,;3.81,-14.2,;2.48,-14.97,;1.15,-14.2,;-.19,-14.97,;1.15,-12.66,;2.48,-11.89,;2.48,-7.27,;2.48,-5.73,;-6.76,3.51,;-8.3,3.51,)|
Show InChI InChI=1S/C47H54ClN7O7S/c1-47(2)18-16-34(41(27-47)32-6-8-35(48)9-7-32)30-53-20-22-54(23-21-53)36-10-14-40(44(25-36)62-38-24-33-17-19-49-45(33)51-29-38)46(56)52-63(59,60)39-13-15-42(43(26-39)55(57)58)50-28-31-4-11-37(61-3)12-5-31/h6-10,13-15,17,19,24-26,29,31,37,50H,4-5,11-12,16,18,20-23,27-28,30H2,1-3H3,(H,49,51)(H,52,56)
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0.0100 -62.8n/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


(Homo sapiens (Human))
BDBM189483
PNG
(US10213433, Compound 35 | US9174982, 35)
Show SMILES CC1(C)CC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(c3)C#N)c(Oc3cnc4[nH]ccc4c3)c2)CO1)c1ccc(Cl)cc1 |t:4|
Show InChI InChI=1S/C44H46ClN7O7S/c1-44(2)22-39(30-3-5-34(45)6-4-30)33(28-58-44)26-51-13-15-52(16-14-51)35-7-8-38(40(21-35)59-36-19-31-9-12-47-41(31)48-24-36)42(53)50-60(54,55)37-20-32(23-46)43(49-25-37)57-27-29-10-17-56-18-11-29/h3-9,12,19-21,24-25,29H,10-11,13-18,22,26-28H2,1-2H3,(H,47,48)(H,50,53)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189485
PNG
(US10213433, Compound 37 | US9174982, 37)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:58|
Show InChI InChI=1S/C45H48ClFN6O8S/c1-44(2)13-11-32(38(26-44)30-3-5-33(46)6-4-30)28-51-17-19-52(20-18-51)34-7-9-37(41(24-34)61-35-23-31-12-16-48-42(31)49-27-35)43(54)50-62(57,58)36-8-10-40(39(25-36)53(55)56)60-29-45(47)14-21-59-22-15-45/h3-10,12,16,23-25,27H,11,13-15,17-22,26,28-29H2,1-2H3,(H,48,49)(H,50,54)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189488
PNG
(US10213433, Compound 40 | US9174982, 40)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:55|
Show InChI InChI=1S/C44H48Cl2N6O6S/c1-44(2)13-9-32(38(24-44)30-3-5-33(45)6-4-30)27-51-15-17-52(18-16-51)34-7-8-37(40(22-34)58-35-21-31-10-14-47-41(31)48-25-35)42(53)50-59(54,55)36-23-39(46)43(49-26-36)57-28-29-11-19-56-20-12-29/h3-8,10,14,21-23,25-26,29H,9,11-13,15-20,24,27-28H2,1-2H3,(H,47,48)(H,50,53)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189489
PNG
(US10213433, Compound 41 | US9174982, 41)
Show SMILES CC1(C)CC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)CO1)c1ccc(Cl)cc1 |t:4|
Show InChI InChI=1S/C43H46Cl2N6O7S/c1-43(2)22-37(29-3-5-32(44)6-4-29)31(27-57-43)25-50-13-15-51(16-14-50)33-7-8-36(39(20-33)58-34-19-30-9-12-46-40(30)47-23-34)41(52)49-59(53,54)35-21-38(45)42(48-24-35)56-26-28-10-17-55-18-11-28/h3-9,12,19-21,23-24,28H,10-11,13-18,22,25-27H2,1-2H3,(H,46,47)(H,49,52)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189492
PNG
(US9174982, 44)
Show SMILES CC1(C)CC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCC(CC4)N4CCOCC4)c(c3)S(=O)(=O)C(F)(F)F)c(Oc3cnc4[nH]ccc4c3)c2)CO1)c1ccc(Cl)cc1 |t:4,(8.65,-14.57,;7.84,-13.26,;9.38,-13.32,;6.5,-14.03,;5.17,-13.26,;5.17,-11.72,;3.84,-10.95,;3.84,-9.41,;5.17,-8.64,;5.17,-7.1,;3.84,-6.33,;2.5,-7.1,;2.5,-8.64,;3.84,-4.79,;5.17,-4.02,;5.17,-2.48,;3.84,-1.71,;3.84,-.17,;2.5,.6,;5.17,.6,;5.17,2.14,;6.71,2.14,;3.63,2.14,;5.17,3.68,;3.84,4.45,;3.84,5.99,;5.17,6.76,;5.17,8.3,;3.84,9.07,;2.5,8.3,;1.17,9.07,;1.17,10.61,;2.5,11.38,;3.84,10.61,;-.16,11.38,;-1.5,10.61,;-2.83,11.38,;-2.83,12.92,;-1.5,13.69,;-.16,12.92,;6.5,5.99,;6.5,4.45,;7.84,6.76,;7.07,8.09,;9.17,7.53,;8.61,5.42,;9.94,6.19,;7.27,4.65,;9.38,4.09,;2.5,-2.48,;1.17,-1.71,;-.16,-2.48,;-.16,-4.02,;-1.5,-4.79,;-2.83,-4.02,;-4.3,-4.5,;-5.2,-3.25,;-4.3,-2.01,;-2.83,-2.48,;-1.5,-1.71,;2.5,-4.02,;6.5,-10.95,;7.84,-11.72,;3.84,-14.03,;3.84,-15.57,;2.5,-16.34,;1.17,-15.57,;-.16,-16.34,;1.17,-14.03,;2.5,-13.26,)|
Show InChI InChI=1S/C49H55ClF3N7O8S2/c1-48(2)28-42(32-3-5-35(50)6-4-32)34(31-67-48)30-58-17-19-59(20-18-58)38-11-13-41(44(26-38)68-39-25-33-15-16-54-46(33)55-29-39)47(61)57-70(64,65)40-12-14-43(45(27-40)69(62,63)49(51,52)53)56-36-7-9-37(10-8-36)60-21-23-66-24-22-60/h3-6,11-16,25-27,29,36-37,56H,7-10,17-24,28,30-31H2,1-2H3,(H,54,55)(H,57,61)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189493
PNG
(US10213433, Compound 45 | US9174982, 45)
Show SMILES CN1CCC(CC1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)OC2)c2ccc(Cl)cc2)CC1 |t:53|
Show InChI InChI=1S/C45H49ClF3N7O7S2/c1-44(2)25-38(29-4-6-32(46)7-5-29)31(28-62-44)27-55-18-20-56(21-19-55)34-8-10-37(40(23-34)63-35-22-30-12-15-50-42(30)51-26-35)43(57)53-65(60,61)36-9-11-39(52-33-13-16-54(3)17-14-33)41(24-36)64(58,59)45(47,48)49/h4-12,15,22-24,26,33,52H,13-14,16-21,25,27-28H2,1-3H3,(H,50,51)(H,53,57)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189495
PNG
(US10213433, Compound 47 | US9174982, 47)
Show SMILES CN1CCC(COc2ncc(cc2Br)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:45|
Show InChI InChI=1S/C45H51BrClN7O5S/c1-45(2)14-10-33(39(25-45)31-4-6-34(47)7-5-31)28-53-18-20-54(21-19-53)35-8-9-38(41(23-35)59-36-22-32-11-15-48-42(32)49-26-36)43(55)51-60(56,57)37-24-40(46)44(50-27-37)58-29-30-12-16-52(3)17-13-30/h4-9,11,15,22-24,26-27,30H,10,12-14,16-21,25,28-29H2,1-3H3,(H,48,49)(H,51,55)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189496
PNG
(US10213433, Compound 48 | US9174982, 48)
Show SMILES CN1CCC(COc2ccc(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:47|
Show InChI InChI=1S/C46H52ClN7O7S/c1-46(2)16-12-34(40(27-46)32-4-6-35(47)7-5-32)29-52-20-22-53(23-21-52)36-8-10-39(43(25-36)61-37-24-33-13-17-48-44(33)49-28-37)45(55)50-62(58,59)38-9-11-42(41(26-38)54(56)57)60-30-31-14-18-51(3)19-15-31/h4-11,13,17,24-26,28,31H,12,14-16,18-23,27,29-30H2,1-3H3,(H,48,49)(H,50,55)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189499
PNG
(US10213433, Compound 51 | US9174982, 51)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4CCOC(C)(C)C4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:59|
Show InChI InChI=1/C47H53ClN6O8S/c1-46(2)16-13-34(40(27-46)32-5-7-35(48)8-6-32)29-52-18-20-53(21-19-52)36-9-11-39(43(24-36)62-37-23-33-14-17-49-44(33)50-28-37)45(55)51-63(58,59)38-10-12-42(41(25-38)54(56)57)60-30-31-15-22-61-47(3,4)26-31/h5-12,14,17,23-25,28,31H,13,15-16,18-22,26-27,29-30H2,1-4H3,(H,49,50)(H,51,55)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189501
PNG
(US10213433, Compound 53 | US9174982, 53)
Show SMILES CC(=O)N1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1 |t:51|
Show InChI InChI=1S/C46H51ClN8O7S/c1-30(56)53-18-14-35(15-19-53)50-41-11-9-38(26-42(41)55(58)59)63(60,61)51-45(57)39-10-8-36(25-43(39)62-37-24-32-13-17-48-44(32)49-28-37)54-22-20-52(21-23-54)29-33-12-16-46(2,3)27-40(33)31-4-6-34(47)7-5-31/h4-11,13,17,24-26,28,35,50H,12,14-16,18-23,27,29H2,1-3H3,(H,48,49)(H,51,57)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189503
PNG
(US10213433, Compound 55 | US9174982, 55)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCN4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:59|
Show InChI InChI=1S/C46H53ClN8O7S/c1-46(2)14-12-34(40(29-46)32-4-6-35(47)7-5-32)31-53-18-20-54(21-19-53)36-8-10-39(43(27-36)62-37-26-33-13-16-49-44(33)50-30-37)45(56)51-63(59,60)38-9-11-41(42(28-38)55(57)58)48-15-3-17-52-22-24-61-25-23-52/h4-11,13,16,26-28,30,48H,3,12,14-15,17-25,29,31H2,1-2H3,(H,49,50)(H,51,56)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189506
PNG
(US10213433, Compound 58 | US9174982, 58)
Show SMILES COCCOCCS(=O)(=O)c1ccc(cc1Cl)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1 |t:48|
Show InChI InChI=1S/C44H49Cl2N5O8S2/c1-44(2)14-12-32(38(27-44)30-4-6-33(45)7-5-30)29-50-16-18-51(19-17-50)34-8-10-37(40(25-34)59-35-24-31-13-15-47-42(31)48-28-35)43(52)49-61(55,56)36-9-11-41(39(46)26-36)60(53,54)23-22-58-21-20-57-3/h4-11,13,15,24-26,28H,12,14,16-23,27,29H2,1-3H3,(H,47,48)(H,49,52)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189508
PNG
(US9174982, 60)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OC4CCC(CC4)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:63,(8.32,-14.13,;7.51,-12.83,;9.04,-12.88,;7.51,-11.29,;6.17,-10.52,;4.84,-11.29,;3.5,-10.52,;3.5,-8.98,;4.84,-8.21,;4.84,-6.67,;3.5,-5.9,;2.17,-6.67,;2.17,-8.21,;3.5,-4.36,;4.84,-3.59,;4.84,-2.05,;3.5,-1.28,;3.5,.26,;2.17,1.03,;4.84,1.03,;4.84,2.57,;6.38,2.57,;3.3,2.57,;4.84,4.11,;3.5,4.88,;3.5,6.42,;4.84,7.19,;4.84,8.73,;3.5,9.5,;2.17,8.73,;.84,9.5,;.84,11.04,;2.17,11.81,;3.5,11.04,;-.5,11.81,;-1.83,11.04,;-3.16,11.81,;-3.16,13.35,;-1.83,14.12,;-.5,13.35,;6.17,6.42,;6.17,4.88,;7.51,7.19,;7.51,8.73,;8.84,6.42,;2.17,-2.05,;.84,-1.28,;-.5,-2.05,;-.5,-3.59,;-1.83,-4.36,;-3.16,-3.59,;-4.63,-4.06,;-5.53,-2.82,;-4.63,-1.57,;-3.16,-2.05,;-1.83,-1.28,;2.17,-3.59,;4.84,-12.83,;6.17,-13.6,;3.5,-13.6,;3.5,-15.14,;2.17,-15.91,;.84,-15.14,;-.5,-15.91,;.84,-13.6,;2.17,-12.83,)|
Show InChI InChI=1S/C49H56ClN7O8S/c1-49(2)17-15-35(43(30-49)33-3-5-36(50)6-4-33)32-54-19-21-55(22-20-54)38-9-13-42(46(28-38)65-40-27-34-16-18-51-47(34)52-31-40)48(58)53-66(61,62)41-12-14-45(44(29-41)57(59)60)64-39-10-7-37(8-11-39)56-23-25-63-26-24-56/h3-6,9,12-14,16,18,27-29,31,37,39H,7-8,10-11,15,17,19-26,30,32H2,1-2H3,(H,51,52)(H,53,58)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189510
PNG
(US10213433, Compound 62 | US9174982, 62)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCC#N)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:53|
Show InChI InChI=1S/C42H43ClN8O6S/c1-42(2)14-12-30(36(25-42)28-4-6-31(43)7-5-28)27-49-18-20-50(21-19-49)32-8-10-35(39(23-32)57-33-22-29-13-17-46-40(29)47-26-33)41(52)48-58(55,56)34-9-11-37(45-16-3-15-44)38(24-34)51(53)54/h4-11,13,17,22-24,26,45H,3,12,14,16,18-21,25,27H2,1-2H3,(H,46,47)(H,48,52)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189481
PNG
(US9174982, 33 | US9174982, 63)
Show SMILES CC1(C)CC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCC(CC4)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)CO1)c1ccc(Cl)cc1 |t:4,(8.32,-14.13,;7.51,-12.83,;9.04,-12.88,;6.17,-13.6,;4.84,-12.83,;4.84,-11.29,;3.5,-10.52,;3.5,-8.98,;4.84,-8.21,;4.84,-6.67,;3.5,-5.9,;2.17,-6.67,;2.17,-8.21,;3.5,-4.36,;4.84,-3.59,;4.84,-2.05,;3.5,-1.28,;3.5,.26,;2.17,1.03,;4.84,1.03,;4.84,2.57,;6.38,2.57,;3.3,2.57,;4.84,4.11,;3.5,4.88,;3.5,6.42,;4.84,7.19,;4.84,8.73,;3.5,9.5,;2.17,8.73,;.84,9.5,;.84,11.04,;2.17,11.81,;3.5,11.04,;-.5,11.81,;-1.83,11.04,;-3.16,11.81,;-3.16,13.35,;-1.83,14.12,;-.5,13.35,;6.17,6.42,;6.17,4.88,;7.51,7.19,;7.51,8.73,;8.84,6.42,;2.17,-2.05,;.84,-1.28,;-.5,-2.05,;-.5,-3.59,;-1.83,-4.36,;-3.16,-3.59,;-4.63,-4.06,;-5.53,-2.82,;-4.63,-1.57,;-3.16,-2.05,;-1.83,-1.28,;2.17,-3.59,;6.17,-10.52,;7.51,-11.29,;3.5,-13.6,;3.5,-15.14,;2.17,-15.91,;.84,-15.14,;-.5,-15.91,;.84,-13.6,;2.17,-12.83,)|
Show InChI InChI=1S/C48H55ClN8O8S/c1-48(2)28-42(32-3-5-35(49)6-4-32)34(31-64-48)30-54-17-19-55(20-18-54)38-11-13-41(45(26-38)65-39-25-33-15-16-50-46(33)51-29-39)47(58)53-66(61,62)40-12-14-43(44(27-40)57(59)60)52-36-7-9-37(10-8-36)56-21-23-63-24-22-56/h3-6,11-16,25-27,29,36-37,52H,7-10,17-24,28,30-31H2,1-2H3,(H,50,51)(H,53,58)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189512
PNG
(US9174982, 64)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCC(CC4)N(CC4CC4)CC4CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:67,(-4.12,-7.33,;-3.3,-6.03,;-4.84,-6.08,;-3.3,-4.49,;-1.97,-3.72,;-.63,-4.49,;.7,-3.72,;.7,-2.18,;2.03,-1.41,;2.03,.13,;.7,.9,;-.63,.13,;-.63,-1.41,;.7,2.44,;2.03,3.21,;2.03,4.75,;.7,5.52,;.7,7.06,;2.03,7.83,;-.63,7.83,;-.63,9.37,;-2.17,9.37,;.91,9.37,;-.63,10.91,;-1.97,11.68,;-1.97,13.22,;-.63,13.99,;-.63,15.53,;-1.97,16.3,;-3.3,15.53,;-4.63,16.3,;-4.63,17.84,;-3.3,18.61,;-1.97,17.84,;-5.97,18.61,;-7.3,17.84,;-8.64,18.61,;-10.18,18.61,;-9.41,19.95,;-5.97,20.15,;-4.63,20.92,;-3.86,22.26,;-3.09,20.92,;.7,13.22,;.7,11.68,;2.03,13.99,;3.37,13.22,;2.03,15.53,;-.63,4.75,;-1.97,5.52,;-3.3,4.75,;-3.3,3.21,;-4.63,2.44,;-5.97,3.21,;-7.43,2.74,;-8.34,3.98,;-7.43,5.23,;-5.97,4.75,;-4.63,5.52,;-.63,3.21,;-.63,-6.03,;-1.97,-6.8,;.7,-6.8,;2.03,-6.03,;3.37,-6.8,;3.37,-8.34,;4.7,-9.11,;2.03,-9.11,;.7,-8.34,)|
Show InChI InChI=1S/C53H63ClN8O6S/c1-53(2)21-19-39(47(30-53)37-7-9-40(54)10-8-37)34-59-23-25-60(26-24-59)43-15-17-46(50(28-43)68-44-27-38-20-22-55-51(38)56-31-44)52(63)58-69(66,67)45-16-18-48(49(29-45)62(64)65)57-41-11-13-42(14-12-41)61(32-35-3-4-35)33-36-5-6-36/h7-10,15-18,20,22,27-29,31,35-36,41-42,57H,3-6,11-14,19,21,23-26,30,32-34H2,1-2H3,(H,55,56)(H,58,63)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189513
PNG
(US10213433, Compound 65 | US9174982, 65)
Show SMILES CN1CCC(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:47|
Show InChI InChI=1S/C46H53ClN8O6S/c1-46(2)16-12-34(40(27-46)32-4-6-35(47)7-5-32)30-53-20-22-54(23-21-53)36-8-10-39(43(25-36)61-37-24-33-13-17-48-44(33)50-29-37)45(56)51-62(59,60)38-9-11-41(42(26-38)55(57)58)49-28-31-14-18-52(3)19-15-31/h4-11,13,17,24-26,29,31,49H,12,14-16,18-23,27-28,30H2,1-3H3,(H,48,50)(H,51,56)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189514
PNG
(US10213433, Compound 66 | US9174982, 66)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4COCCN4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57|
Show InChI InChI=1/C44H49ClN8O7S/c1-44(2)13-11-31(38(24-44)29-3-5-32(45)6-4-29)27-51-16-18-52(19-17-51)34-7-9-37(41(22-34)60-35-21-30-12-14-47-42(30)49-26-35)43(54)50-61(57,58)36-8-10-39(40(23-36)53(55)56)48-25-33-28-59-20-15-46-33/h3-10,12,14,21-23,26,33,46,48H,11,13,15-20,24-25,27-28H2,1-2H3,(H,47,49)(H,50,54)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189515
PNG
(US10213433, Compound 67 | US9174982, 67)
Show SMILES CN1CCN(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)OC2)c2ccc(Cl)cc2)CC1 |t:49|
Show InChI InChI=1S/C43H48ClN9O7S/c1-43(2)25-37(29-4-6-32(44)7-5-29)31(28-59-43)27-50-16-18-51(19-17-50)33-8-10-36(40(23-33)60-34-22-30-12-13-45-41(30)46-26-34)42(54)48-61(57,58)35-9-11-38(39(24-35)53(55)56)47-52-20-14-49(3)15-21-52/h4-13,22-24,26,47H,14-21,25,27-28H2,1-3H3,(H,45,46)(H,48,54)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189519
PNG
(US9174982, 71)
Show SMILES [O-][N+](=O)c1cc(ccc1NC1CCC(CC1)N1CCOCC1)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CCC3(CCCC3)C2)c2ccc(Cl)cc2)CC1 |t:55,(5.74,8.89,;4.2,8.89,;3.43,10.22,;3.43,7.55,;4.2,6.22,;3.43,4.89,;1.89,4.89,;1.12,6.22,;1.89,7.55,;1.12,8.89,;-.42,8.89,;-1.19,7.55,;-2.73,7.55,;-3.5,8.89,;-2.73,10.22,;-1.19,10.22,;-5.04,8.89,;-5.81,7.55,;-7.35,7.55,;-8.12,8.89,;-7.35,10.22,;-5.81,10.22,;4.2,3.55,;2.87,2.78,;5.53,4.32,;4.97,2.22,;4.2,.89,;2.66,.89,;4.97,-.45,;4.2,-1.78,;4.97,-3.12,;6.51,-3.12,;7.28,-1.78,;6.51,-.45,;7.28,.89,;8.82,.89,;9.59,2.22,;11.13,2.22,;11.9,.89,;13.41,.57,;13.57,-.97,;12.16,-1.59,;11.13,-.45,;9.59,-.45,;7.28,-4.45,;8.82,-4.45,;9.59,-5.78,;8.82,-7.12,;9.59,-8.45,;8.82,-9.78,;9.59,-11.12,;8.82,-12.45,;7.28,-12.45,;6.51,-11.12,;5.6,-12.36,;4.14,-11.89,;4.14,-10.35,;5.6,-9.87,;7.28,-9.78,;11.13,-11.12,;11.9,-9.78,;13.44,-9.78,;14.21,-11.12,;15.75,-11.12,;13.44,-12.45,;11.9,-12.45,;7.28,-7.12,;6.51,-5.78,)|
Show InChI InChI=1S/C51H59ClN8O7S/c52-38-5-3-35(4-6-38)44-15-19-51(17-1-2-18-51)32-37(44)34-57-21-23-58(24-22-57)41-11-13-45(48(30-41)67-42-29-36-16-20-53-49(36)54-33-42)50(61)56-68(64,65)43-12-14-46(47(31-43)60(62)63)55-39-7-9-40(10-8-39)59-25-27-66-28-26-59/h3-6,11-14,16,20,29-31,33,39-40,55H,1-2,7-10,15,17-19,21-28,32,34H2,(H,53,54)(H,56,61)
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0.0100 -62.8n/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


(Homo sapiens (Human))
BDBM189520
PNG
(US9174982, 72)
Show SMILES COC1CCC(CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)OC3)c3ccc(Cl)cc3)CC2)CC1 |t:48,(-11.38,3.51,;-10.61,2.18,;-9.07,2.18,;-8.3,.84,;-6.76,.84,;-5.99,2.18,;-4.45,2.18,;-3.68,3.51,;-2.14,3.51,;-1.37,2.18,;.17,2.18,;.94,3.51,;.17,4.84,;-1.37,4.84,;-2.14,6.18,;-1.37,7.51,;-3.68,6.18,;2.48,3.51,;2.48,5.05,;4.02,3.51,;2.48,1.97,;3.81,1.2,;5.15,1.97,;3.81,-.34,;5.15,-1.11,;5.15,-2.65,;3.81,-3.42,;2.48,-2.65,;2.48,-1.11,;1.15,-.34,;-.19,-1.11,;-.19,-2.65,;-1.52,-3.42,;-2.85,-2.65,;-4.32,-3.12,;-5.22,-1.88,;-4.32,-.63,;-2.85,-1.11,;-1.52,-.34,;3.81,-4.96,;5.15,-5.73,;5.15,-7.27,;3.81,-8.04,;3.81,-9.58,;5.15,-10.35,;5.15,-11.89,;6.48,-12.66,;7.81,-11.89,;8.63,-13.19,;9.35,-11.94,;7.81,-10.35,;6.48,-9.58,;3.81,-12.66,;3.81,-14.2,;2.48,-14.97,;1.15,-14.2,;-.19,-14.97,;1.15,-12.66,;2.48,-11.89,;2.48,-7.27,;2.48,-5.73,;-6.76,3.51,;-8.3,3.51,)|
Show InChI InChI=1S/C46H52ClN7O8S/c1-46(2)25-40(31-6-8-34(47)9-7-31)33(29-61-46)28-52-18-20-53(21-19-52)35-10-14-39(43(23-35)62-37-22-32-16-17-48-44(32)50-27-37)45(55)51-63(58,59)38-13-15-41(42(24-38)54(56)57)49-26-30-4-11-36(60-3)12-5-30/h6-10,13-17,22-24,27,30,36,49H,4-5,11-12,18-21,25-26,28-29H2,1-3H3,(H,48,50)(H,51,55)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189521
PNG
(US10213433, Compound 73 | US9174982, 73)
Show SMILES [O-][N+](=O)c1cc(ccc1OCC1(F)CCOCC1)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CCC3(CCCC3)C2)c2ccc(Cl)cc2)CC1 |t:50|
Show InChI InChI=1S/C47H50ClFN6O8S/c48-35-5-3-32(4-6-35)39-11-15-46(13-1-2-14-46)28-34(39)30-53-19-21-54(22-20-53)36-7-9-40(43(26-36)63-37-25-33-12-18-50-44(33)51-29-37)45(56)52-64(59,60)38-8-10-42(41(27-38)55(57)58)62-31-47(49)16-23-61-24-17-47/h3-10,12,18,25-27,29H,1-2,11,13-17,19-24,28,30-31H2,(H,50,51)(H,52,56)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189523
PNG
(US10213433, Compound 75 | US9174982, 75)
Show SMILES CC1(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:5|
Show InChI InChI=1S/C45H50ClN7O7S/c1-45(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)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/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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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189526
PNG
(US10213433, Compound 78 | US9174982, 78)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4COCCN4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57|
Show InChI InChI=1/C44H48ClN7O8S/c1-44(2)13-11-31(38(24-44)29-3-5-32(45)6-4-29)26-50-16-18-51(19-17-50)34-7-9-37(41(22-34)60-35-21-30-12-14-47-42(30)48-25-35)43(53)49-61(56,57)36-8-10-40(39(23-36)52(54)55)59-28-33-27-58-20-15-46-33/h3-10,12,14,21-23,25,33,46H,11,13,15-20,24,26-28H2,1-2H3,(H,47,48)(H,49,53)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189527
PNG
(US10213433, Compound 79 | US9174982, 79)
Show SMILES [O-][N+](=O)c1cc(ccc1NCC1CCOCC1)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CCC3(CCCC3)C2)c2ccc(Cl)cc2)CC1 |t:49|
Show InChI InChI=1S/C47H52ClN7O7S/c48-36-5-3-33(4-6-36)40-11-17-47(15-1-2-16-47)28-35(40)31-53-19-21-54(22-20-53)37-7-9-41(44(26-37)62-38-25-34-12-18-49-45(34)51-30-38)46(56)52-63(59,60)39-8-10-42(43(27-39)55(57)58)50-29-32-13-23-61-24-14-32/h3-10,12,18,25-27,30,32,50H,1-2,11,13-17,19-24,28-29,31H2,(H,49,51)(H,52,56)
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<0.0100<-62.8n/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


(Homo sapiens (Human))
BDBM189528
PNG
(US10213433, Compound 80 | US9174982, 80)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(CC4)S(C)(=O)=O)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:60|
Show InChI InChI=1S/C45H51ClN8O8S2/c1-45(2)16-12-32(39(27-45)30-4-6-33(46)7-5-30)29-51-20-22-52(23-21-51)35-8-10-38(42(25-35)62-36-24-31-13-17-47-43(31)48-28-36)44(55)50-64(60,61)37-9-11-40(41(26-37)54(56)57)49-34-14-18-53(19-15-34)63(3,58)59/h4-11,13,17,24-26,28,34,49H,12,14-16,18-23,27,29H2,1-3H3,(H,47,48)(H,50,55)
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<0.0100<-62.8n/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
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