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571 similar compounds to monomer 60822

Compile data set for download or QSAR
Wt: 933.5
BDBM60607
Wt: 861.8
BDBM47130
Wt: 857.4
BDBM47129
Wt: 1004.5
BDBM47131
Wt: 880.4
BDBM144822
Wt: 921.4
BDBM60816
Wt: 862.4
BDBM60817
Wt: 971.5
BDBM60820
Wt: 910.5
BDBM60827
Wt: 935.4
BDBM60815
Wt: 868.4
BDBM60828
Purchase
Wt: 892.5
BDBM60602
Wt: 902.4
BDBM60814
Wt: 896.4
BDBM60818
Wt: 896.4
BDBM60819
Displayed 1 to 15 (of 570 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 28 hits for monomerid = 47129,47130,47131,60602,60607,60814,60815,60816,60817,60818,60819,60820,60827,60828,144822   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM60816
PNG
(US9174982, 183)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(CC(F)(F)F)C4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H48ClF3N8O6S/c1-44(2)14-11-31(38(24-44)29-3-5-32(46)6-4-29)26-54-17-19-56(20-18-54)34-7-9-37(41(22-34)63-35-21-30-12-15-50-42(30)51-25-35)43(58)53-64(61,62)36-8-10-39(40(23-36)57(59)60)52-33-13-16-55(27-33)28-45(47,48)49/h3-10,12,15,21-23,25,33,52H,11,13-14,16-20,24,26-28H2,1-2H3,(H,50,51)(H,53,58)
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US Patent
<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(Homo sapiens (Human))
BDBM60828
PNG
(ABT-199 | BDBM189459 | US9174982, 369)
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
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<-15.0n/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))
BDBM60819
PNG
(US9174982, 204)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4C[C@H]5C[C@@H]4[C@H](O)[C@H]5O)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H50ClN7O8S/c1-46(2)13-11-29(37(24-46)27-3-5-31(47)6-4-27)26-52-15-17-53(18-16-52)32-7-9-35(41(22-32)62-33-19-28-12-14-48-44(28)49-25-33)45(57)51-63(60,61)34-8-10-38(40(23-34)54(58)59)50-39-21-30-20-36(39)43(56)42(30)55/h3-10,12,14,19,22-23,25,30,36,39,42-43,50,55-56H,11,13,15-18,20-21,24,26H2,1-2H3,(H,48,49)(H,51,57)/t30-,36+,39?,42+,43+/m1/s1
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(Homo sapiens (Human))
BDBM60814
PNG
(US9174982, 81)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCS(=O)(=O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C44H48ClN7O8S2/c1-44(2)15-11-31(38(26-44)29-3-5-32(45)6-4-29)28-50-17-19-51(20-18-50)34-7-9-37(41(24-34)60-35-23-30-12-16-46-42(30)47-27-35)43(53)49-62(58,59)36-8-10-39(40(25-36)52(54)55)48-33-13-21-61(56,57)22-14-33/h3-10,12,16,23-25,27,33,48H,11,13-15,17-22,26,28H2,1-2H3,(H,46,47)(H,49,53)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(Homo sapiens (Human))
BDBM60818
PNG
(US9174982, 203)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4C[C@H]5C[C@@H]4[C@@H](O)[C@@H]5O)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H50ClN7O8S/c1-46(2)13-11-29(37(24-46)27-3-5-31(47)6-4-27)26-52-15-17-53(18-16-52)32-7-9-35(41(22-32)62-33-19-28-12-14-48-44(28)49-25-33)45(57)51-63(60,61)34-8-10-38(40(23-34)54(58)59)50-39-21-30-20-36(39)43(56)42(30)55/h3-10,12,14,19,22-23,25,30,36,39,42-43,50,55-56H,11,13,15-18,20-21,24,26H2,1-2H3,(H,48,49)(H,51,57)/t30-,36+,39?,42-,43-/m1/s1
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(Homo sapiens (Human))
BDBM60820
PNG
(US9174982, 213)
Show SMILES COCCOCCN1CCOC(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
Show InChI InChI=1S/C49H59ClN8O9S/c1-49(2)14-12-36(43(29-49)34-4-6-37(50)7-5-34)32-55-16-18-57(19-17-55)38-8-10-42(46(27-38)67-39-26-35-13-15-51-47(35)53-30-39)48(59)54-68(62,63)41-9-11-44(45(28-41)58(60)61)52-31-40-33-56(21-23-66-40)20-22-65-25-24-64-3/h4-11,13,15,26-28,30,40,52H,12,14,16-25,29,31-33H2,1-3H3,(H,51,53)(H,54,59)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(Homo sapiens (Human))
BDBM60817
PNG
(US9174982, 201)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4C[C@H]5C[C@@H]4C=C5)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H48ClN7O6S/c1-46(2)15-13-33(39(26-46)30-5-7-34(47)8-6-30)28-52-17-19-53(20-18-52)35-9-11-38(43(24-35)60-36-23-32-14-16-48-44(32)49-27-36)45(55)51-61(58,59)37-10-12-40(42(25-37)54(56)57)50-41-22-29-3-4-31(41)21-29/h3-12,14,16,23-25,27,29,31,41,50H,13,15,17-22,26,28H2,1-2H3,(H,48,49)(H,51,55)/t29-,31+,41?/m1/s1
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0.0140n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(Homo sapiens (Human))
BDBM60828
PNG
(ABT-199 | BDBM189459 | US9174982, 369)
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
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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0.0360n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(Homo sapiens (Human))
BDBM60827
PNG
(US9174982, 359)
Show SMILES CC[C@]1(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
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)/t32?,48-
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0.0360n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(Homo sapiens (Human))
BDBM47130
PNG
(US8952157, 168 | US8952157, 34 | US9303025, 34)
Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccccc1Cl)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C44H50Cl2N6O6S/c1-44(2)19-16-31(37(28-44)30-8-10-32(45)11-9-30)29-50-22-24-51(25-23-50)34-12-14-36(42(26-34)58-41-7-5-4-6-38(41)46)43(53)48-59(56,57)35-13-15-39(40(27-35)52(54)55)47-33-17-20-49(3)21-18-33/h4-15,26-27,33,47H,16-25,28-29H2,1-3H3,(H,48,53)
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US Patent
0.0490 -14.1n/an/an/an/an/an/a25



AbbVie Inc.

US Patent


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


US Patent US9303025 (2016)


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


(Homo sapiens (Human))
BDBM47130
PNG
(US8952157, 168 | US8952157, 34 | US9303025, 34)
Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccccc1Cl)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C44H50Cl2N6O6S/c1-44(2)19-16-31(37(28-44)30-8-10-32(45)11-9-30)29-50-22-24-51(25-23-50)34-12-14-36(42(26-34)58-41-7-5-4-6-38(41)46)43(53)48-59(56,57)35-13-15-39(40(27-35)52(54)55)47-33-17-20-49(3)21-18-33/h4-15,26-27,33,47H,16-25,28-29H2,1-3H3,(H,48,53)
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US Patent
0.0490 -14.1n/an/an/an/an/an/a25



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

US Patent


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


US Patent US8952157 (2015)


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


(Homo sapiens (Human))
BDBM60815
PNG
(US9174982, 83)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(CC(F)(F)F)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H50ClF3N8O6S/c1-45(2)15-11-32(39(26-45)30-3-5-33(47)6-4-30)28-55-19-21-57(22-20-55)35-7-9-38(42(24-35)64-36-23-31-12-16-51-43(31)52-27-36)44(59)54-65(62,63)37-8-10-40(41(25-37)58(60)61)53-34-13-17-56(18-14-34)29-46(48,49)50/h3-10,12,16,23-25,27,34,53H,11,13-15,17-22,26,28-29H2,1-2H3,(H,51,52)(H,54,59)
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0.0710n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(Mus musculus (Mouse))
BDBM60602
PNG
(US9125913, 467)
Show SMILES CN1[C@H]2CC[C@@H]1CC(C2)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C48H54ClN7O6S/c1-48(2)18-16-33(42(29-48)31-4-6-34(49)7-5-31)30-54-20-22-55(23-21-54)38-10-13-41(46(27-38)62-39-11-14-43-32(24-39)17-19-50-43)47(57)52-63(60,61)40-12-15-44(45(28-40)56(58)59)51-35-25-36-8-9-37(26-35)53(36)3/h4-7,10-15,17,19,24,27-28,35-37,50-51H,8-9,16,18,20-23,25-26,29-30H2,1-3H3,(H,52,57)/t35?,36-,37+
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0.0800n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(Homo sapiens (Human))
BDBM47131
PNG
(US8952157, 217 | US8952157, 218 | US9303025, 218)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(CC4)C4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cc4cc[nH]c4cc3C(F)(F)F)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C51H57ClF3N7O7S/c1-50(2)17-11-35(42(31-50)33-3-5-36(52)6-4-33)32-59-21-23-61(24-22-59)39-7-9-41(47(28-39)69-48-27-34-12-18-56-45(34)30-43(48)51(53,54)55)49(63)58-70(66,67)40-8-10-44(46(29-40)62(64)65)57-37-13-19-60(20-14-37)38-15-25-68-26-16-38/h3-10,12,18,27-30,37-38,56-57H,11,13-17,19-26,31-32H2,1-2H3,(H,58,63)
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0.174 -13.3n/an/an/an/an/an/a25



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

US Patent


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


US Patent US8952157 (2015)


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


(Homo sapiens (Human))
BDBM47131
PNG
(US8952157, 217 | US8952157, 218 | US9303025, 218)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(CC4)C4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cc4cc[nH]c4cc3C(F)(F)F)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C51H57ClF3N7O7S/c1-50(2)17-11-35(42(31-50)33-3-5-36(52)6-4-33)32-59-21-23-61(24-22-59)39-7-9-41(47(28-39)69-48-27-34-12-18-56-45(34)30-43(48)51(53,54)55)49(63)58-70(66,67)40-8-10-44(46(29-40)62(64)65)57-37-13-19-60(20-14-37)38-15-25-68-26-16-38/h3-10,12,18,27-30,37-38,56-57H,11,13-17,19-26,31-32H2,1-2H3,(H,58,63)
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US Patent
0.175 -13.3n/an/an/an/an/an/a25



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

US Patent


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


US Patent US8952157 (2015)


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


(Homo sapiens (Human))
BDBM47131
PNG
(US8952157, 217 | US8952157, 218 | US9303025, 218)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(CC4)C4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cc4cc[nH]c4cc3C(F)(F)F)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C51H57ClF3N7O7S/c1-50(2)17-11-35(42(31-50)33-3-5-36(52)6-4-33)32-59-21-23-61(24-22-59)39-7-9-41(47(28-39)69-48-27-34-12-18-56-45(34)30-43(48)51(53,54)55)49(63)58-70(66,67)40-8-10-44(46(29-40)62(64)65)57-37-13-19-60(20-14-37)38-15-25-68-26-16-38/h3-10,12,18,27-30,37-38,56-57H,11,13-17,19-26,31-32H2,1-2H3,(H,58,63)
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0.175 -13.3n/an/an/an/an/an/a25



AbbVie Inc.

US Patent


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


US Patent US9303025 (2016)


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


(Homo sapiens (Human))
BDBM47129
PNG
(US8952157, 159 | US9303025, 159)
Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cccc(O)c1C)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C45H53ClN6O7S/c1-30-41(53)6-5-7-42(30)59-43-26-35(51-24-22-50(23-25-51)29-32-16-19-45(2,3)28-38(32)31-8-10-33(46)11-9-31)12-14-37(43)44(54)48-60(57,58)36-13-15-39(40(27-36)52(55)56)47-34-17-20-49(4)21-18-34/h5-15,26-27,34,47,53H,16-25,28-29H2,1-4H3,(H,48,54)
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US Patent
0.526 -12.6n/an/an/an/an/an/a25



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

US Patent


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


US Patent US8952157 (2015)


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


(Homo sapiens (Human))
BDBM47129
PNG
(US8952157, 159 | US9303025, 159)
Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cccc(O)c1C)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C45H53ClN6O7S/c1-30-41(53)6-5-7-42(30)59-43-26-35(51-24-22-50(23-25-51)29-32-16-19-45(2,3)28-38(32)31-8-10-33(46)11-9-31)12-14-37(43)44(54)48-60(57,58)36-13-15-39(40(27-36)52(55)56)47-34-17-20-49(4)21-18-34/h5-15,26-27,34,47,53H,16-25,28-29H2,1-4H3,(H,48,54)
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0.526 -12.6n/an/an/an/an/an/a25



AbbVie Inc.

US Patent


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


US Patent US9303025 (2016)


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


(Mus musculus (Mouse))
BDBM60607
PNG
(US9125913, 321)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC45CC6CC(C[C@@](O)(C6)C4)C5)c(c3)[N+]([O-])=O)c(Oc3ccc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C51H57ClN6O7S/c1-49(2)15-13-37(43(29-49)35-3-5-38(52)6-4-35)30-56-17-19-57(20-18-56)39-7-10-42(47(23-39)65-40-8-11-44-36(22-40)14-16-53-44)48(59)55-66(63,64)41-9-12-45(46(24-41)58(61)62)54-32-50-25-33-21-34(26-50)28-51(60,27-33)31-50/h3-12,14,16,22-24,33-34,53-54,60H,13,15,17-21,25-32H2,1-2H3,(H,55,59)/t33?,34?,50?,51-
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0.689n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(Homo sapiens (Human))
BDBM144822
PNG
(US8952157, 3 | US9303025, 3)
Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccc2[nH]c(C)cc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C47H54ClN7O6S/c1-31-25-34-26-38(10-13-42(34)49-31)61-45-27-37(54-23-21-53(22-24-54)30-33-15-18-47(2,3)29-41(33)32-5-7-35(48)8-6-32)9-12-40(45)46(56)51-62(59,60)39-11-14-43(44(28-39)55(57)58)50-36-16-19-52(4)20-17-36/h5-14,25-28,36,49-50H,15-24,29-30H2,1-4H3,(H,51,56)
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0.827 -12.4n/an/an/an/an/an/a25



AbbVie Inc.

US Patent


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


US Patent US9303025 (2016)


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


(Homo sapiens (Human))
BDBM144822
PNG
(US8952157, 3 | US9303025, 3)
Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccc2[nH]c(C)cc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C47H54ClN7O6S/c1-31-25-34-26-38(10-13-42(34)49-31)61-45-27-37(54-23-21-53(22-24-54)30-33-15-18-47(2,3)29-41(33)32-5-7-35(48)8-6-32)9-12-40(45)46(56)51-62(59,60)39-11-14-43(44(28-39)55(57)58)50-36-16-19-52(4)20-17-36/h5-14,25-28,36,49-50H,15-24,29-30H2,1-4H3,(H,51,56)
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0.827 -12.4n/an/an/an/an/an/a25



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

US Patent


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


US Patent US8952157 (2015)


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


(Homo sapiens (Human))
BDBM47130
PNG
(US8952157, 168 | US8952157, 34 | US9303025, 34)
Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccccc1Cl)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C44H50Cl2N6O6S/c1-44(2)19-16-31(37(28-44)30-8-10-32(45)11-9-30)29-50-22-24-51(25-23-50)34-12-14-36(42(26-34)58-41-7-5-4-6-38(41)46)43(53)48-59(56,57)35-13-15-39(40(27-35)52(54)55)47-33-17-20-49(3)21-18-33/h4-15,26-27,33,47H,16-25,28-29H2,1-3H3,(H,48,53)
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28.3 -10.3n/an/an/an/an/an/a25



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

US Patent


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


US Patent US8952157 (2015)


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


(Mus musculus (Mouse))
BDBM60602
PNG
(US9125913, 467)
Show SMILES CN1[C@H]2CC[C@@H]1CC(C2)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C48H54ClN7O6S/c1-48(2)18-16-33(42(29-48)31-4-6-34(49)7-5-31)30-54-20-22-55(23-21-54)38-10-13-41(46(27-38)62-39-11-14-43-32(24-39)17-19-50-43)47(57)52-63(60,61)40-12-15-44(45(28-40)56(58)59)51-35-25-36-8-9-37(26-35)53(36)3/h4-7,10-15,17,19,24,27-28,35-37,50-51H,8-9,16,18,20-23,25-26,29-30H2,1-3H3,(H,52,57)/t35?,36-,37+
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133n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(Mus musculus (Mouse))
BDBM60607
PNG
(US9125913, 321)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC45CC6CC(C[C@@](O)(C6)C4)C5)c(c3)[N+]([O-])=O)c(Oc3ccc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C51H57ClN6O7S/c1-49(2)15-13-37(43(29-49)35-3-5-38(52)6-4-35)30-56-17-19-57(20-18-56)39-7-10-42(47(23-39)65-40-8-11-44-36(22-40)14-16-53-44)48(59)55-66(63,64)41-9-12-45(46(24-41)58(61)62)54-32-50-25-33-21-34(26-50)28-51(60,27-33)31-50/h3-12,14,16,22-24,33-34,53-54,60H,13,15,17-21,25-32H2,1-2H3,(H,55,59)/t33?,34?,50?,51-
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>660n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(Homo sapiens (Human))
BDBM60828
PNG
(ABT-199 | BDBM189459 | US9174982, 369)
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
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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n/an/a 4.40n/an/an/an/an/an/a



University of California, Riverside



Assay Description
One hundred microliters of a 600 ng/mL solution of biotin-BID (Biotin-lc-EDIIRNIARHLAQVGDSMDR-NH2, where lc indicates a hydrocarbon chain of six meth...


ACS Chem Biol 12: 444-455 (2017)


Article DOI: 10.1021/acschembio.6b00962
BindingDB Entry DOI: 10.7270/Q2P26WZ3
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM60828
PNG
(ABT-199 | BDBM189459 | US9174982, 369)
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
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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n/an/a>1.00E+3n/an/an/an/an/an/a



University of California, Riverside



Assay Description
One hundred microliters of a 600 ng/mL solution of biotin-BID (Biotin-lc-EDIIRNIARHLAQVGDSMDR-NH2, where lc indicates a hydrocarbon chain of six meth...


ACS Chem Biol 12: 444-455 (2017)


Article DOI: 10.1021/acschembio.6b00962
BindingDB Entry DOI: 10.7270/Q2P26WZ3
More data for this
Ligand-Target Pair
Bcl2-related protein A1 (Bfl-1)


(Homo sapiens (Human))
BDBM60828
PNG
(ABT-199 | BDBM189459 | US9174982, 369)
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
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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n/an/a>1.00E+3n/an/an/an/an/an/a



University of California, Riverside



Assay Description
One hundred microliters of a 600 ng/mL solution of biotin-BID (Biotin-lc-EDIIRNIARHLAQVGDSMDR-NH2, where lc indicates a hydrocarbon chain of six meth...


ACS Chem Biol 12: 444-455 (2017)


Article DOI: 10.1021/acschembio.6b00962
BindingDB Entry DOI: 10.7270/Q2P26WZ3
More data for this
Ligand-Target Pair
Apoptosis Regulator Bcl-xL


(Homo sapiens (Human))
BDBM60828
PNG
(ABT-199 | BDBM189459 | US9174982, 369)
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
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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n/an/a>1.00E+3n/an/an/an/an/an/a



University of California, Riverside



Assay Description
One hundred microliters of a 600 ng/mL solution of biotin-BID (Biotin-lc-EDIIRNIARHLAQVGDSMDR-NH2, where lc indicates a hydrocarbon chain of six meth...


ACS Chem Biol 12: 444-455 (2017)


Article DOI: 10.1021/acschembio.6b00962
BindingDB Entry DOI: 10.7270/Q2P26WZ3
More data for this
Ligand-Target Pair