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Compile Data Set for Download or QSAR

Found 3957 hits with Last Name = 'hansen' and Initial = 'tm'   
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))
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))
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))
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))
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))
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))
BDBM189767
PNG
(US9174982, 337 | US9174982, 338)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCC(C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:59,(8.08,-9.06,;7.26,-7.76,;8.8,-7.81,;7.26,-6.22,;5.93,-5.45,;4.59,-6.22,;3.26,-5.45,;3.26,-3.91,;4.59,-3.14,;4.59,-1.6,;3.26,-.83,;1.92,-1.6,;1.92,-3.14,;3.26,.71,;4.59,1.48,;4.59,3.02,;3.26,3.79,;3.26,5.33,;4.59,6.1,;1.92,6.1,;1.92,7.64,;1.92,9.18,;3.46,7.64,;.38,7.64,;-.39,6.31,;-1.93,6.31,;-2.7,7.64,;-4.24,7.64,;-5.01,6.31,;-6.55,6.31,;-7.32,4.97,;-8.86,4.97,;-9.63,6.31,;-10.99,5.59,;-10.99,7.03,;-8.86,7.64,;-7.32,7.64,;-1.93,8.98,;-.39,8.98,;-2.7,10.31,;-1.93,11.64,;-4.24,10.31,;1.92,3.02,;.59,3.79,;-.74,3.02,;-.74,1.48,;-2.08,.71,;-3.41,1.48,;-4.87,1.01,;-5.78,2.25,;-4.87,3.5,;-3.41,3.02,;-2.08,3.79,;1.92,1.48,;4.59,-7.76,;5.93,-8.53,;3.26,-8.53,;3.26,-10.07,;1.92,-10.84,;.59,-10.07,;-.74,-10.84,;.59,-8.53,;1.92,-7.76,)|
Show InChI InChI=1S/C47H54ClN7O7S/c1-46(2)16-14-34(40(27-46)32-4-6-35(48)7-5-32)30-53-20-22-54(23-21-53)36-8-10-39(43(25-36)62-37-24-33-15-19-49-44(33)51-29-37)45(56)52-63(60,61)38-9-11-41(42(26-38)55(58)59)50-28-31-12-17-47(3,57)18-13-31/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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<0.0100<-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))
BDBM189769
PNG
(US10213433, Compound 340 | US9174982, 340)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCC(CC4)N(CCC#N)C4CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:65,(11.49,-10.55,;10.67,-9.24,;12.21,-9.29,;10.67,-7.7,;9.34,-6.93,;8,-7.7,;6.67,-6.93,;6.67,-5.39,;8,-4.62,;8,-3.08,;6.67,-2.31,;5.33,-3.08,;5.33,-4.62,;6.67,-.77,;8,,;8,1.54,;6.67,2.31,;6.67,3.85,;5.33,4.62,;8,4.62,;8,6.16,;9.54,6.16,;6.46,6.16,;8,7.7,;6.67,8.47,;6.67,10.01,;8,10.78,;8,12.32,;6.67,13.09,;5.33,12.32,;4,13.09,;4,14.63,;5.33,15.4,;6.67,14.63,;2.67,15.4,;2.67,16.94,;1.33,17.71,;1.33,19.25,;1.33,20.79,;1.33,14.63,;.56,13.3,;-.21,14.63,;9.34,10.01,;9.34,8.47,;10.67,10.78,;10.67,12.32,;12,10.01,;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,;5.33,,;8,-9.24,;9.34,-10.01,;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,)|
Show InChI InChI=1S/C51H58ClN9O6S/c1-51(2)20-18-36(45(31-51)34-4-6-37(52)7-5-34)33-58-24-26-59(27-25-58)41-14-16-44(48(29-41)67-42-28-35-19-22-54-49(35)55-32-42)50(62)57-68(65,66)43-15-17-46(47(30-43)61(63)64)56-38-8-10-39(11-9-38)60(23-3-21-53)40-12-13-40/h4-7,14-17,19,22,28-30,32,38-40,56H,3,8-13,18,20,23-27,31,33H2,1-2H3,(H,54,55)(H,57,62)
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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))
BDBM189770
PNG
(US9174982, 341)
Show SMILES CC1(O)CCC(COc2ncc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC4(CC4)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:46,(2.84,-15.44,;4.2,-14.72,;2.84,-14,;4.97,-16.05,;6.51,-16.05,;7.28,-14.72,;8.82,-14.72,;9.59,-13.39,;11.13,-13.39,;11.9,-12.05,;13.44,-12.05,;14.21,-13.39,;13.44,-14.72,;11.9,-14.72,;11.13,-16.05,;15.75,-13.39,;15.75,-14.93,;15.75,-11.85,;17.29,-13.39,;18.06,-12.05,;19.6,-12.05,;17.29,-10.72,;15.75,-10.72,;14.98,-9.39,;15.75,-8.05,;17.29,-8.05,;18.06,-9.39,;19.6,-9.39,;20.37,-8.05,;19.6,-6.72,;20.37,-5.38,;21.91,-5.38,;22.94,-4.24,;24.34,-4.87,;24.18,-6.4,;22.68,-6.72,;21.91,-8.05,;14.98,-6.72,;13.44,-6.72,;12.67,-5.38,;13.44,-4.05,;12.67,-2.72,;11.13,-2.72,;10.36,-1.38,;8.82,-1.38,;8.05,-2.72,;6.71,-3.49,;6.71,-1.95,;8.82,-4.05,;10.36,-4.05,;11.13,-.05,;10.36,1.28,;11.13,2.62,;12.67,2.62,;13.44,3.95,;13.44,1.28,;12.67,-.05,;14.98,-4.05,;15.75,-5.38,;6.51,-13.39,;4.97,-13.39,)|
Show InChI InChI=1S/C46H50Cl2N6O6S/c1-45(56)12-8-30(9-13-45)29-59-44-40(48)24-37(27-51-44)61(57,58)52-43(55)38-7-6-35(23-41(38)60-36-22-32-11-17-49-42(32)50-26-36)54-20-18-53(19-21-54)28-33-10-14-46(15-16-46)25-39(33)31-2-4-34(47)5-3-31/h2-7,11,17,22-24,26-27,30,56H,8-10,12-16,18-21,25,28-29H2,1H3,(H,49,50)(H,52,55)
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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))
BDBM189771
PNG
(US10213433, Compound 342 | US9174982, 342)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCc5nccn5C4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:59|
Show InChI InChI=1/C46H48Cl2N8O5S/c1-46(2)13-11-33(39(24-46)31-4-6-34(47)7-5-31)28-54-17-19-55(20-18-54)35-8-9-38(41(22-35)61-36-21-32-12-14-50-43(32)51-25-36)44(57)53-62(58,59)37-23-40(48)45(52-26-37)60-29-30-3-10-42-49-15-16-56(42)27-30/h4-9,12,14-16,21-23,25-26,30H,3,10-11,13,17-20,24,27-29H2,1-2H3,(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))
BDBM189772
PNG
(US9174982, 344 | US9174982, 352)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4CCC(C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:59,(8.08,-9.06,;7.26,-7.76,;8.8,-7.81,;7.26,-6.22,;5.93,-5.45,;4.59,-6.22,;3.26,-5.45,;3.26,-3.91,;4.59,-3.14,;4.59,-1.6,;3.26,-.83,;1.92,-1.6,;1.92,-3.14,;3.26,.71,;4.59,1.48,;4.59,3.02,;3.26,3.79,;3.26,5.33,;4.59,6.1,;1.92,6.1,;1.92,7.64,;1.92,9.18,;3.46,7.64,;.38,7.64,;-.39,6.31,;-1.93,6.31,;-2.7,7.64,;-4.24,7.64,;-5.01,6.31,;-6.55,6.31,;-7.32,4.97,;-8.86,4.97,;-9.63,6.31,;-10.99,5.59,;-10.99,7.03,;-8.86,7.64,;-7.32,7.64,;-1.93,8.98,;-.39,8.98,;-2.7,10.31,;-1.93,11.64,;-4.24,10.31,;1.92,3.02,;.59,3.79,;-.74,3.02,;-.74,1.48,;-2.08,.71,;-3.41,1.48,;-4.87,1.01,;-5.78,2.25,;-4.87,3.5,;-3.41,3.02,;-2.08,3.79,;1.92,1.48,;4.59,-7.76,;5.93,-8.53,;3.26,-8.53,;3.26,-10.07,;1.92,-10.84,;.59,-10.07,;-.74,-10.84,;.59,-8.53,;1.92,-7.76,)|
Show InChI InChI=1S/C47H53ClN6O8S/c1-46(2)16-14-34(40(27-46)32-4-6-35(48)7-5-32)29-52-20-22-53(23-21-52)36-8-10-39(43(25-36)62-37-24-33-15-19-49-44(33)50-28-37)45(55)51-63(59,60)38-9-11-42(41(26-38)54(57)58)61-30-31-12-17-47(3,56)18-13-31/h4-11,15,19,24-26,28,31,56H,12-14,16-18,20-23,27,29-30H2,1-3H3,(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))
BDBM189773
PNG
(US10213433, Compound 345 | US9174982, 345)
Show SMILES FC1(COc2ncc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC4(CC4)CC3)c3ccc(Cl)cc3)CC2)CCN(CC1)C1COC1 |t:42|
Show InChI InChI=1S/C47H50Cl2FN7O6S/c48-34-3-1-31(2-4-34)40-24-46(10-11-46)9-7-33(40)27-55-17-19-57(20-18-55)35-5-6-39(42(22-35)63-37-21-32-8-14-51-43(32)52-25-37)44(58)54-64(59,60)38-23-41(49)45(53-26-38)62-30-47(50)12-15-56(16-13-47)36-28-61-29-36/h1-6,8,14,21-23,25-26,36H,7,9-13,15-20,24,27-30H2,(H,51,52)(H,54,58)
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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))
BDBM189778
PNG
(US9174982, 350)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCC(O)CC4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57,(-2.44,-10.6,;-1.63,-9.3,;-3.17,-9.35,;-1.63,-7.76,;-.29,-6.99,;1.04,-7.76,;2.37,-6.99,;2.37,-5.45,;3.71,-4.68,;3.71,-3.14,;2.37,-2.37,;1.04,-3.14,;1.04,-4.68,;2.37,-.83,;3.71,-.06,;3.71,1.48,;2.37,2.25,;2.37,3.79,;1.04,4.56,;3.71,4.56,;5.04,3.79,;5.81,5.13,;4.27,2.46,;6.38,3.02,;6.38,1.48,;7.71,.71,;9.04,1.48,;10.38,.71,;10.38,-.83,;11.71,-1.6,;11.6,-.06,;13.25,-1.54,;14.07,-2.85,;13.34,-4.21,;14.16,-5.51,;11.8,-4.26,;10.99,-2.96,;9.04,3.02,;10.38,3.79,;7.71,3.79,;1.04,1.48,;-.29,2.25,;-1.63,1.48,;-1.63,-.06,;-2.96,-.83,;-4.29,-.06,;-5.76,-.53,;-6.66,.71,;-5.76,1.96,;-4.29,1.48,;-2.96,2.25,;1.04,-.06,;1.04,-9.3,;-.29,-10.07,;2.37,-10.07,;3.71,-9.3,;5.04,-10.07,;5.04,-11.61,;6.38,-12.38,;3.71,-12.38,;2.37,-11.61,)|
Show InChI InChI=1S/C45H49Cl2FN6O6S/c1-44(2)13-9-31(38(24-44)29-3-5-32(46)6-4-29)27-53-17-19-54(20-18-53)33-7-8-37(40(22-33)60-35-21-30-12-16-49-41(30)50-25-35)42(56)52-61(57,58)36-23-39(47)43(51-26-36)59-28-45(48)14-10-34(55)11-15-45/h3-8,12,16,21-23,25-26,34,55H,9-11,13-15,17-20,24,27-28H2,1-2H3,(H,49,50)(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))
BDBM189779
PNG
(US10213433, Compound 351 | US9174982, 351)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4CCC5(COC5)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61|
Show InChI InChI=1S/C48H53ClN6O8S/c1-47(2)15-13-35(41(26-47)33-3-5-36(49)6-4-33)28-53-19-21-54(22-20-53)37-7-9-40(44(24-37)63-38-23-34-14-18-50-45(34)51-27-38)46(56)52-64(59,60)39-8-10-43(42(25-39)55(57)58)62-29-32-11-16-48(17-12-32)30-61-31-48/h3-10,14,18,23-25,27,32H,11-13,15-17,19-22,26,28-31H2,1-2H3,(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))
BDBM189781
PNG
(US10213433, Compound 353 | US9174982, 353)
Show SMILES [O-][N+](=O)c1cc(ccc1NCC1CCOCC1)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CCC(CF)(CF)C2)c2ccc(Cl)cc2)CC1 |t:49|
Show InChI InChI=1S/C45H48ClF2N7O7S/c46-34-3-1-31(2-4-34)38-9-13-45(28-47,29-48)24-33(38)27-53-15-17-54(18-16-53)35-5-7-39(42(22-35)62-36-21-32-10-14-49-43(32)51-26-36)44(56)52-63(59,60)37-6-8-40(41(23-37)55(57)58)50-25-30-11-19-61-20-12-30/h1-8,10,14,21-23,26,30,50H,9,11-13,15-20,24-25,27-29H2,(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))
BDBM189782
PNG
(US10213433, Compound 354 | US9174982, 354)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4CN(CCO4)C4CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61|
Show InChI InChI=1/C47H52ClN7O8S/c1-47(2)15-13-33(41(26-47)31-3-5-34(48)6-4-31)28-52-17-19-53(20-18-52)36-9-11-40(44(24-36)63-37-23-32-14-16-49-45(32)50-27-37)46(56)51-64(59,60)39-10-12-43(42(25-39)55(57)58)62-30-38-29-54(21-22-61-38)35-7-8-35/h3-6,9-12,14,16,23-25,27,35,38H,7-8,13,15,17-22,26,28-30H2,1-2H3,(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))
BDBM189785
PNG
(US10213433, Compound 357 | US9174982, 357)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCN(CC4)C4COC4)c(c3)C#N)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:62|
Show InChI InChI=1S/C49H53ClFN7O6S/c1-48(2)13-11-35(43(26-48)33-3-5-37(50)6-4-33)29-56-19-21-58(22-20-56)38-7-9-42(45(25-38)64-40-23-34-12-16-53-46(34)54-28-40)47(59)55-65(60,61)41-8-10-44(36(24-41)27-52)63-32-49(51)14-17-57(18-15-49)39-30-62-31-39/h3-10,12,16,23-25,28,39H,11,13-15,17-22,26,29-32H2,1-2H3,(H,53,54)(H,55,59)
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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))
BDBM189786
PNG
(US9174982, 358)
Show SMILES CCC1(O)CCC(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,(-12.08,6.12,;-10.77,6.93,;-9.41,6.21,;-10.77,5.49,;-8.64,4.88,;-7.1,4.88,;-6.33,6.21,;-4.79,6.21,;-4.02,7.55,;-2.48,7.55,;-1.71,6.21,;-.17,6.21,;.6,7.55,;-.17,8.88,;-1.71,8.88,;-2.48,10.21,;-1.71,11.55,;-4.02,10.21,;2.14,7.55,;2.14,9.09,;3.68,7.55,;2.14,6.01,;3.47,5.24,;4.81,6.01,;3.47,3.7,;4.81,2.93,;4.81,1.39,;3.47,.62,;2.14,1.39,;2.14,2.93,;.81,3.7,;-.53,2.93,;-.53,1.39,;-1.86,.62,;-3.19,1.39,;-4.66,.91,;-5.56,2.16,;-4.66,3.4,;-3.19,2.93,;-1.86,3.7,;3.47,-.92,;4.81,-1.69,;4.81,-3.23,;3.47,-4,;3.47,-5.54,;4.81,-6.31,;4.81,-7.85,;6.14,-8.62,;7.48,-7.85,;8.29,-9.16,;9.01,-7.91,;7.48,-6.31,;6.14,-5.54,;3.47,-8.62,;3.47,-10.16,;2.14,-10.93,;.81,-10.16,;-.53,-10.93,;.81,-8.62,;2.14,-7.85,;2.14,-3.23,;2.14,-1.69,;-7.1,7.55,;-8.64,7.55,)|
Show InChI InChI=1S/C48H56ClN7O7S/c1-4-48(58)18-13-32(14-19-48)29-51-42-12-10-39(27-43(42)56(59)60)64(61,62)53-46(57)40-11-9-37(26-44(40)63-38-25-34-16-20-50-45(34)52-30-38)55-23-21-54(22-24-55)31-35-15-17-47(2,3)28-41(35)33-5-7-36(49)8-6-33/h5-12,16,20,25-27,30,32,51,58H,4,13-15,17-19,21-24,28-29,31H2,1-3H3,(H,50,52)(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))
BDBM189787
PNG
(US10213433, Compound 360 | US9174982, 360)
Show SMILES COCC1(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:7|
Show InChI InChI=1/C46H52ClN7O8S/c1-46(30-60-2)15-11-39(32-3-5-35(47)6-4-32)34(26-46)29-52-17-19-53(20-18-52)36-7-9-40(43(24-36)62-37-23-33-12-16-48-44(33)50-28-37)45(55)51-63(58,59)38-8-10-41(42(25-38)54(56)57)49-27-31-13-21-61-22-14-31/h3-10,12,16,23-25,28,31,49H,11,13-15,17-22,26-27,29-30H2,1-2H3,(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))
BDBM189788
PNG
(US10213433, Compound 361 | US9174982, 361)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@H]4CN(CCO4)C4COC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:62|
Show InChI InChI=1S/C47H53ClN8O8S/c1-47(2)13-11-33(41(24-47)31-3-5-34(48)6-4-31)27-53-15-17-54(18-16-53)35-7-9-40(44(22-35)64-37-21-32-12-14-49-45(32)51-25-37)46(57)52-65(60,61)39-8-10-42(43(23-39)56(58)59)50-26-38-28-55(19-20-63-38)36-29-62-30-36/h3-10,12,14,21-23,25,36,38,50H,11,13,15-20,24,26-30H2,1-2H3,(H,49,51)(H,52,57)/t38-/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))
BDBM189791
PNG
(US10213433, Compound 369 | US9174982, 364)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57|
Show InChI InChI=1S/C44H49ClN8O7S/c1-44(2)13-9-32(38(24-44)30-3-5-33(45)6-4-30)28-51-15-17-52(18-16-51)34-7-8-37(40(22-34)60-35-21-31-10-14-46-41(31)48-26-35)43(54)50-61(57,58)36-23-39(53(55)56)42(49-27-36)47-25-29-11-19-59-20-12-29/h3-8,10,14,21-23,26-27,29H,9,11-13,15-20,24-25,28H2,1-2H3,(H,46,48)(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))
BDBM189792
PNG
(US10213433, Compound 365 | US9174982, 365)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCC5(COC5)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61|
Show InChI InChI=1S/C48H54ClN7O7S/c1-47(2)15-13-35(41(26-47)33-3-5-36(49)6-4-33)29-54-19-21-55(22-20-54)37-7-9-40(44(24-37)63-38-23-34-14-18-50-45(34)52-28-38)46(57)53-64(60,61)39-8-10-42(43(25-39)56(58)59)51-27-32-11-16-48(17-12-32)30-62-31-48/h3-10,14,18,23-25,28,32,51H,11-13,15-17,19-22,26-27,29-31H2,1-2H3,(H,50,52)(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))
BDBM189698
PNG
(US10213433, Compound 268 | US9174982, 268)
Show SMILES CC(C)N1CCC2(CC1)CCC(=C(CN1CCN(CC1)c1ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c1)C2)c1ccc(Cl)cc1 |t:12|
Show InChI InChI=1S/C49H57Cl2N7O6S/c1-33(2)57-17-14-49(15-18-57)13-9-42(35-3-5-38(50)6-4-35)37(28-49)31-56-19-21-58(22-20-56)39-7-8-43(45(26-39)64-40-25-36-10-16-52-46(36)53-29-40)47(59)55-65(60,61)41-27-44(51)48(54-30-41)63-32-34-11-23-62-24-12-34/h3-8,10,16,25-27,29-30,33-34H,9,11-15,17-24,28,31-32H2,1-2H3,(H,52,53)(H,55,59)
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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))
BDBM189700
PNG
(US10213433, Compound 270 | US9174982, 270)
Show SMILES CN(C)CC(=O)N1CCC(F)(COc2ncc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:51|
Show InChI InChI=1S/C48H55Cl2FN8O6S/c1-47(2)13-11-34(40(26-47)32-5-7-35(49)8-6-32)29-57-19-21-58(22-20-57)36-9-10-39(42(24-36)65-37-23-33-12-16-52-44(33)53-27-37)45(61)55-66(62,63)38-25-41(50)46(54-28-38)64-31-48(51)14-17-59(18-15-48)43(60)30-56(3)4/h5-10,12,16,23-25,27-28H,11,13-15,17-22,26,29-31H2,1-4H3,(H,52,53)(H,55,61)
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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))
BDBM189705
PNG
(US10213433, Compound 275 | US9174982, 275)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCCOC4CCOC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:58|
Show InChI InChI=1/C45H49ClN6O9S/c1-45(2)14-11-32(39(26-45)30-3-5-33(46)6-4-30)28-50-16-18-51(19-17-50)34-7-9-38(42(24-34)61-36-23-31-12-15-47-43(31)48-27-36)44(53)49-62(56,57)37-8-10-41(40(25-37)52(54)55)60-22-21-59-35-13-20-58-29-35/h3-10,12,15,23-25,27,35H,11,13-14,16-22,26,28-29H2,1-2H3,(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))
BDBM189706
PNG
(US10213433, Compound 276 | US9174982, 276)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@H]4CC[C@@H](CC4)C#N)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:29.29,wD:32.36,c:59,(8.2,-9.06,;7.39,-7.76,;8.93,-7.81,;7.39,-6.22,;6.05,-5.45,;4.72,-6.22,;3.39,-5.45,;3.39,-3.91,;4.72,-3.14,;4.72,-1.6,;3.39,-.83,;2.05,-1.6,;2.05,-3.14,;3.39,.71,;4.72,1.48,;4.72,3.02,;3.39,3.79,;3.39,5.33,;4.72,6.1,;2.05,6.1,;2.05,7.64,;2.05,9.18,;3.59,7.64,;.51,7.64,;-.26,6.31,;-1.8,6.31,;-2.57,7.64,;-4.11,7.64,;-4.88,6.31,;-6.42,6.31,;-7.19,4.97,;-8.73,4.97,;-9.5,6.31,;-8.73,7.64,;-7.19,7.64,;-11.04,6.31,;-12.58,6.31,;-1.8,8.98,;-.26,8.98,;-2.57,10.31,;-1.8,11.64,;-4.11,10.31,;2.05,3.02,;.72,3.79,;-.61,3.02,;-.61,1.48,;-1.95,.71,;-3.28,1.48,;-4.75,1.01,;-5.65,2.25,;-4.75,3.5,;-3.28,3.02,;-1.95,3.79,;2.05,1.48,;4.72,-7.76,;6.05,-8.53,;3.39,-8.53,;3.39,-10.07,;2.05,-10.84,;.72,-10.07,;-.61,-10.84,;.72,-8.53,;2.05,-7.76,)|
Show InChI InChI=1S/C47H51ClN8O6S/c1-47(2)17-15-35(41(26-47)33-7-9-36(48)10-8-33)30-54-19-21-55(22-20-54)37-11-13-40(44(24-37)62-38-23-34-16-18-50-45(34)52-29-38)46(57)53-63(60,61)39-12-14-42(43(25-39)56(58)59)51-28-32-5-3-31(27-49)4-6-32/h7-14,16,18,23-25,29,31-32,51H,3-6,15,17,19-22,26,28,30H2,1-2H3,(H,50,52)(H,53,57)/t31-,32-
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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))
BDBM189707
PNG
(US10213433, Compound 277 | US9174982, 277)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCN(CC4)C4COC4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61|
Show InChI InChI=1S/C47H52Cl2FN7O6S/c1-46(2)11-9-33(40(24-46)31-3-5-34(48)6-4-31)27-55-17-19-57(20-18-55)35-7-8-39(42(22-35)63-37-21-32-10-14-51-43(32)52-25-37)44(58)54-64(59,60)38-23-41(49)45(53-26-38)62-30-47(50)12-15-56(16-13-47)36-28-61-29-36/h3-8,10,14,21-23,25-26,36H,9,11-13,15-20,24,27-30H2,1-2H3,(H,51,52)(H,54,58)
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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))
BDBM189712
PNG
(US10213433, Compound 282 | US9174982, 282)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCN(CC4)C(CF)CF)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61|
Show InChI InChI=1S/C47H52Cl2F3N7O5S/c1-46(2)11-9-33(40(24-46)31-3-5-34(48)6-4-31)29-57-17-19-59(20-18-57)35-7-8-39(42(22-35)64-37-21-32-10-14-53-43(32)54-27-37)44(60)56-65(61,62)38-23-41(49)45(55-28-38)63-30-47(52)12-15-58(16-13-47)36(25-50)26-51/h3-8,10,14,21-23,27-28,36H,9,11-13,15-20,24-26,29-30H2,1-2H3,(H,53,54)(H,56,60)
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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))
BDBM189713
PNG
(US10213433, Compound 283 | US9174982, 283)
Show SMILES CN1CCC(F)(COc2ccc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:46|
Show InChI InChI=1S/C46H51Cl2FN6O5S/c1-45(2)14-12-33(39(27-45)31-4-6-34(47)7-5-31)29-54-20-22-55(23-21-54)35-8-10-38(42(25-35)60-36-24-32-13-17-50-43(32)51-28-36)44(56)52-61(57,58)37-9-11-41(40(48)26-37)59-30-46(49)15-18-53(3)19-16-46/h4-11,13,17,24-26,28H,12,14-16,18-23,27,29-30H2,1-3H3,(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))
BDBM189715
PNG
(US10213433, Compound 285 | US9174982, 285)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCN(CC(F)F)CC4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:60|
Show InChI InChI=1S/C46H50Cl2F3N7O5S/c1-45(2)11-9-32(38(24-45)30-3-5-33(47)6-4-30)27-57-17-19-58(20-18-57)34-7-8-37(40(22-34)63-35-21-31-10-14-52-42(31)53-25-35)43(59)55-64(60,61)36-23-39(48)44(54-26-36)62-29-46(51)12-15-56(16-13-46)28-41(49)50/h3-8,10,14,21-23,25-26,41H,9,11-13,15-20,24,27-29H2,1-2H3,(H,52,53)(H,55,59)
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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))
BDBM189716
PNG
(US10213433, Compound 286 | US9174982, 286)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCOCC4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:56|
Show InChI InChI=1S/C45H48Cl2FN5O6S/c1-44(2)13-11-32(38(26-44)30-3-5-33(46)6-4-30)28-52-17-19-53(20-18-52)34-7-9-37(41(24-34)59-35-23-31-12-16-49-42(31)50-27-35)43(54)51-60(55,56)36-8-10-40(39(47)25-36)58-29-45(48)14-21-57-22-15-45/h3-10,12,16,23-25,27H,11,13-15,17-22,26,28-29H2,1-2H3,(H,49,50)(H,51,54)
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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))
BDBM189720
PNG
(US10213433, Compound 290 | US9174982, 290)
Show SMILES CC1CN(CCN1CC1=C(CC(C)(C)CC1)c1ccc(Cl)cc1)c1ccc(C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c(c2)[N+]([O-])=O)c(Oc2cnc3[nH]ccc3c2)c1 |t:9|
Show InChI InChI=1/C46H52ClN7O7S/c1-30-28-53(19-18-52(30)29-34-12-16-46(2,3)25-40(34)32-4-6-35(47)7-5-32)36-8-10-39(43(23-36)61-37-22-33-13-17-48-44(33)50-27-37)45(55)51-62(58,59)38-9-11-41(42(24-38)54(56)57)49-26-31-14-20-60-21-15-31/h4-11,13,17,22-24,27,30-31,49H,12,14-16,18-21,25-26,28-29H2,1-3H3,(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))
BDBM189721
PNG
(US10213433, Compound 291 | US9174982, 291)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCNC4CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57|
Show InChI InChI=1S/C45H51ClN8O6S/c1-45(2)16-14-32(39(27-45)30-4-6-33(46)7-5-30)29-52-20-22-53(23-21-52)35-10-12-38(42(25-35)60-36-24-31-15-19-49-43(31)50-28-36)44(55)51-61(58,59)37-11-13-40(41(26-37)54(56)57)48-18-3-17-47-34-8-9-34/h4-7,10-13,15,19,24-26,28,34,47-48H,3,8-9,14,16-18,20-23,27,29H2,1-2H3,(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))
BDBM189725
PNG
(US10213433, Compound 295 | US9174982, 295)
Show SMILES CN(C)CC(=O)N1CCC(COc2ccc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:50|
Show InChI InChI=1S/C49H57Cl2N7O6S/c1-49(2)17-13-36(42(28-49)34-5-7-37(50)8-6-34)30-56-21-23-57(24-22-56)38-9-11-41(45(26-38)64-39-25-35-14-18-52-47(35)53-29-39)48(60)54-65(61,62)40-10-12-44(43(51)27-40)63-32-33-15-19-58(20-16-33)46(59)31-55(3)4/h5-12,14,18,25-27,29,33H,13,15-17,19-24,28,30-32H2,1-4H3,(H,52,53)(H,54,60)
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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))
BDBM189728
PNG
(US10213433, Compound 298 | US9174982, 298)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OC[C@H]4CC[C@H](O)CC4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:29.29,wD:32.33,c:56,(6.65,-10.99,;5.83,-9.69,;7.37,-9.74,;5.83,-8.15,;4.5,-7.38,;3.17,-8.15,;1.83,-7.38,;1.83,-5.84,;3.17,-5.07,;3.17,-3.53,;1.83,-2.76,;.5,-3.53,;.5,-5.07,;1.83,-1.22,;3.17,-.45,;3.17,1.09,;1.83,1.86,;1.83,3.4,;.5,4.17,;3.17,4.17,;4.5,3.4,;5.27,4.74,;3.73,2.07,;5.83,2.63,;5.83,1.09,;7.17,.32,;8.5,1.09,;9.84,.32,;11.17,1.09,;12.5,.32,;13.84,1.09,;15.17,.32,;15.17,-1.22,;16.5,-1.99,;13.84,-1.99,;12.5,-1.22,;8.5,2.63,;9.84,3.4,;7.17,3.4,;.5,1.09,;-.83,1.86,;-2.17,1.09,;-2.17,-.45,;-3.5,-1.22,;-4.83,-.45,;-6.3,-.92,;-7.2,.32,;-6.3,1.57,;-4.83,1.09,;-3.5,1.86,;.5,-.45,;3.17,-9.69,;4.5,-10.46,;1.83,-10.46,;1.83,-12,;.5,-12.77,;-.83,-12,;-2.17,-12.77,;-.83,-10.46,;.5,-9.69,)|
Show InChI InChI=1S/C45H50Cl2N6O6S/c1-45(2)15-13-32(39(24-45)30-5-7-33(46)8-6-30)27-52-17-19-53(20-18-52)34-9-12-38(41(22-34)59-36-21-31-14-16-48-42(31)49-25-36)43(55)51-60(56,57)37-23-40(47)44(50-26-37)58-28-29-3-10-35(54)11-4-29/h5-9,12,14,16,21-23,25-26,29,35,54H,3-4,10-11,13,15,17-20,24,27-28H2,1-2H3,(H,48,49)(H,51,55)/t29-,35-
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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))
BDBM189741
PNG
(US10213433, Compound 311 | US9174982, 311)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCN(C4CC4)C4COC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:62|
Show InChI InChI=1S/C48H55ClN8O7S/c1-48(2)16-14-34(42(27-48)32-4-6-35(49)7-5-32)29-54-20-22-55(23-21-54)37-10-12-41(45(25-37)64-39-24-33-15-18-51-46(33)52-28-39)47(58)53-65(61,62)40-11-13-43(44(26-40)57(59)60)50-17-3-19-56(36-8-9-36)38-30-63-31-38/h4-7,10-13,15,18,24-26,28,36,38,50H,3,8-9,14,16-17,19-23,27,29-31H2,1-2H3,(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))
BDBM189742
PNG
(US10213433, Compound 312 | US9174982, 312)
Show SMILES CN1CCC[C@H]1C(=O)N1CCC(COc2ccc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:53|
Show InChI InChI=1S/C51H59Cl2N7O6S/c1-51(2)18-14-37(43(30-51)35-6-8-38(52)9-7-35)32-58-23-25-59(26-24-58)39-10-12-42(47(28-39)66-40-27-36-15-19-54-48(36)55-31-40)49(61)56-67(63,64)41-11-13-46(44(53)29-41)65-33-34-16-21-60(22-17-34)50(62)45-5-4-20-57(45)3/h6-13,15,19,27-29,31,34,45H,4-5,14,16-18,20-26,30,32-33H2,1-3H3,(H,54,55)(H,56,61)/t45-/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))
BDBM189747
PNG
(US10213433, Compound 317 | US9174982, 317)
Show SMILES COC(=O)N1CCOC(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)C1 |t:51|
Show InChI InChI=1/C46H51ClN8O9S/c1-46(2)14-12-32(39(25-46)30-4-6-33(47)7-5-30)28-52-16-18-53(19-17-52)34-8-10-38(42(23-34)64-35-22-31-13-15-48-43(31)50-26-35)44(56)51-65(60,61)37-9-11-40(41(24-37)55(58)59)49-27-36-29-54(20-21-63-36)45(57)62-3/h4-11,13,15,22-24,26,36,49H,12,14,16-21,25,27-29H2,1-3H3,(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))
BDBM189748
PNG
(US10213433, Compound 318 | US9174982, 318)
Show SMILES CCN(C)C(=O)N1CCOC(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)C1 |t:53|
Show InChI InChI=1/C48H56ClN9O8S/c1-5-54(4)47(60)57-22-23-65-38(31-57)29-51-42-13-11-39(26-43(42)58(61)62)67(63,64)53-46(59)40-12-10-36(25-44(40)66-37-24-33-15-17-50-45(33)52-28-37)56-20-18-55(19-21-56)30-34-14-16-48(2,3)27-41(34)32-6-8-35(49)9-7-32/h6-13,15,17,24-26,28,38,51H,5,14,16,18-23,27,29-31H2,1-4H3,(H,50,52)(H,53,59)
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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))
BDBM189749
PNG
(US10213433, Compound 319 | US9174982, 319)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CN(CCO4)S(C)(=O)=O)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61|
Show InChI InChI=1/C45H51ClN8O9S2/c1-45(2)14-12-32(39(25-45)30-4-6-33(46)7-5-30)28-51-16-18-52(19-17-51)34-8-10-38(42(23-34)63-35-22-31-13-15-47-43(31)49-26-35)44(55)50-65(60,61)37-9-11-40(41(24-37)54(56)57)48-27-36-29-53(20-21-62-36)64(3,58)59/h4-11,13,15,22-24,26,36,48H,12,14,16-21,25,27-29H2,1-3H3,(H,47,49)(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))
BDBM189750
PNG
(US10213433, Compound 320 | US9174982, 320)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCN(C4CC4)C4CCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:62|
Show InChI InChI=1S/C49H57ClN8O6S/c1-49(2)19-17-35(43(30-49)33-7-9-36(50)10-8-33)32-55-23-25-56(26-24-55)39-13-15-42(46(28-39)64-40-27-34-18-21-52-47(34)53-31-40)48(59)54-65(62,63)41-14-16-44(45(29-41)58(60)61)51-20-4-22-57(38-11-12-38)37-5-3-6-37/h7-10,13-16,18,21,27-29,31,37-38,51H,3-6,11-12,17,19-20,22-26,30,32H2,1-2H3,(H,52,53)(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))
BDBM189751
PNG
(US10213433, Compound 321 | US9174982, 321)
Show SMILES [O-][N+](=O)c1cc(ccc1NCC1CCOCC1)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CCC(F)(F)C2)c2ccc(Cl)cc2)CC1 |t:49|
Show InChI InChI=1S/C43H44ClF2N7O7S/c44-32-3-1-29(2-4-32)36-9-13-43(45,46)24-31(36)27-51-15-17-52(18-16-51)33-5-7-37(40(22-33)60-34-21-30-10-14-47-41(30)49-26-34)42(54)50-61(57,58)35-6-8-38(39(23-35)53(55)56)48-25-28-11-19-59-20-12-28/h1-8,10,14,21-23,26,28,48H,9,11-13,15-20,24-25,27H2,(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))
BDBM189752
PNG
(US10213433, Compound 322 | US9174982, 322)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCN(CC4)C4COC4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61|
Show InChI InChI=1S/C48H53Cl2FN6O6S/c1-47(2)13-11-34(41(26-47)32-3-5-35(49)6-4-32)28-55-19-21-57(22-20-55)36-7-9-40(44(24-36)63-38-23-33-12-16-52-45(33)53-27-38)46(58)54-64(59,60)39-8-10-43(42(50)25-39)62-31-48(51)14-17-56(18-15-48)37-29-61-30-37/h3-10,12,16,23-25,27,37H,11,13-15,17-22,26,28-31H2,1-2H3,(H,52,53)(H,54,58)
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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))
BDBM189754
PNG
(US10213433, Compound 324 | US9174982, 324)
Show SMILES O[C@H]1CC[C@H](CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CCC(F)(F)C3)c3ccc(Cl)cc3)CC2)CC1 |wU:4.4,wD:1.0,t:47,(-11.34,6.22,;-9.8,6.22,;-9.03,4.89,;-7.49,4.89,;-6.72,6.22,;-5.18,6.22,;-4.41,7.56,;-2.87,7.56,;-2.1,6.22,;-.56,6.22,;.21,7.56,;-.56,8.89,;-2.1,8.89,;-2.87,10.22,;-2.1,11.56,;-4.41,10.22,;1.75,7.56,;1.75,9.1,;3.29,7.56,;1.75,6.02,;3.08,5.25,;4.42,6.02,;3.08,3.71,;4.42,2.94,;4.42,1.4,;3.08,.63,;1.75,1.4,;1.75,2.94,;.42,3.71,;-.92,2.94,;-.92,1.4,;-2.25,.63,;-3.58,1.4,;-5.05,.92,;-5.95,2.17,;-5.05,3.41,;-3.58,2.94,;-2.25,3.71,;3.08,-.91,;4.42,-1.68,;4.42,-3.22,;3.08,-3.99,;3.08,-5.53,;4.42,-6.3,;4.42,-7.84,;5.75,-8.61,;7.08,-7.84,;7.08,-6.3,;8.62,-6.25,;7.9,-5,;5.75,-5.53,;3.08,-8.61,;3.08,-10.15,;1.75,-10.92,;.42,-10.15,;-.92,-10.92,;.42,-8.61,;1.75,-7.84,;1.75,-3.22,;1.75,-1.68,;-7.49,7.56,;-9.03,7.56,)|
Show InChI InChI=1S/C44H46ClF2N7O7S/c45-32-5-3-29(4-6-32)37-13-15-44(46,47)24-31(37)27-52-17-19-53(20-18-52)33-7-11-38(41(22-33)61-35-21-30-14-16-48-42(30)50-26-35)43(56)51-62(59,60)36-10-12-39(40(23-36)54(57)58)49-25-28-1-8-34(55)9-2-28/h3-7,10-12,14,16,21-23,26,28,34,49,55H,1-2,8-9,13,15,17-20,24-25,27H2,(H,48,50)(H,51,56)/t28-,34-
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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))
BDBM189755
PNG
(US10213433, Compound 325 | US9174982, 325)
Show SMILES FC1(COc2ccc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CCC4(CCN(CC4)C4COC4)C3)c3ccc(Cl)cc3)CC2)CCOCC1 |t:42|
Show InChI InChI=1S/C50H55Cl2FN6O7S/c51-37-3-1-34(2-4-37)42-9-11-49(12-17-58(18-13-49)39-31-64-32-39)28-36(42)30-57-19-21-59(22-20-57)38-5-7-43(46(26-38)66-40-25-35-10-16-54-47(35)55-29-40)48(60)56-67(61,62)41-6-8-45(44(52)27-41)65-33-50(53)14-23-63-24-15-50/h1-8,10,16,25-27,29,39H,9,11-15,17-24,28,30-33H2,(H,54,55)(H,56,60)
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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))
BDBM189756
PNG
(US10213433, Compound 326 | US9174982, 326)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@@H]4CN(CCO4)C4CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61|
Show InChI InChI=1S/C47H53ClN8O7S/c1-47(2)15-13-33(41(26-47)31-3-5-34(48)6-4-31)29-53-17-19-54(20-18-53)36-9-11-40(44(24-36)63-37-23-32-14-16-49-45(32)51-27-37)46(57)52-64(60,61)39-10-12-42(43(25-39)56(58)59)50-28-38-30-55(21-22-62-38)35-7-8-35/h3-6,9-12,14,16,23-25,27,35,38,50H,7-8,13,15,17-22,26,28-30H2,1-2H3,(H,49,51)(H,52,57)/t38-/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))
BDBM189757
PNG
(US10213433, Compound 327 | US9174982, 327)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@H]4CN(CCO4)C4CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61|
Show InChI InChI=1S/C47H53ClN8O7S/c1-47(2)15-13-33(41(26-47)31-3-5-34(48)6-4-31)29-53-17-19-54(20-18-53)36-9-11-40(44(24-36)63-37-23-32-14-16-49-45(32)51-27-37)46(57)52-64(60,61)39-10-12-42(43(25-39)56(58)59)50-28-38-30-55(21-22-62-38)35-7-8-35/h3-6,9-12,14,16,23-25,27,35,38,50H,7-8,13,15,17-22,26,28-30H2,1-2H3,(H,49,51)(H,52,57)/t38-/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))
BDBM189758
PNG
(US10213433, Compound 328 | US9174982, 328)
Show SMILES [O-][N+](=O)c1cc(ccc1NCC1CCOCC1)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC3(CC3)CC2)c2ccc(Cl)cc2)CC1 |t:49|
Show InChI InChI=1S/C45H48ClN7O7S/c46-34-3-1-31(2-4-34)39-26-45(14-15-45)13-9-33(39)29-51-17-19-52(20-18-51)35-5-7-38(42(24-35)60-36-23-32-10-16-47-43(32)49-28-36)44(54)50-61(57,58)37-6-8-40(41(25-37)53(55)56)48-27-30-11-21-59-22-12-30/h1-8,10,16,23-25,28,30,48H,9,11-15,17-22,26-27,29H2,(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))
BDBM189760
PNG
(US10213433, Compound 330 | US9174982, 330)
Show SMILES [O-][N+](=O)c1cc(ccc1NCC1CN(CCO1)C1CC1)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC3(CC3)CC2)c2ccc(Cl)cc2)CC1 |t:53|
Show InChI InChI=1/C47H51ClN8O7S/c48-34-3-1-31(2-4-34)41-26-47(14-15-47)13-11-33(41)29-53-17-19-54(20-18-53)36-7-9-40(44(24-36)63-37-23-32-12-16-49-45(32)51-27-37)46(57)52-64(60,61)39-8-10-42(43(25-39)56(58)59)50-28-38-30-55(21-22-62-38)35-5-6-35/h1-4,7-10,12,16,23-25,27,35,38,50H,5-6,11,13-15,17-22,26,28-30H2,(H,49,51)(H,52,57)
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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
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