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38 similar compounds to monomer 178855

Compile data set for download or QSAR
Wt: 888.2
BDBM145158
Wt: 919.3
BDBM145209
Wt: 904.2
BDBM145218
Wt: 894.8
BDBM145135
Wt: 933.3
BDBM145208
Wt: 876.8
BDBM145112
Wt: 879.8
BDBM178893
Wt: 988.4
BDBM178887
Wt: 859.8
BDBM178889
Wt: 893.8
BDBM178891
Wt: 876.8
BDBM178892
Wt: 903.3
BDBM178758
Wt: 849.4
BDBM178762
Wt: 849.4
BDBM178814
Wt: 908.8
BDBM178862
Displayed 1 to 15 (of 38 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 31 hits for monomerid = 145158,145209,145218,145135,145208,145112,178893,178887,178889,178891,178892,178758,178762,178814,178862   
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


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



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(Mus musculus (Mouse))
BDBM178887
PNG
(US9125913, 459)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCN(CC4)C(CF)CF)c(c3)C(F)(F)F)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C48H52ClF6N7O5S/c1-46(2)13-12-32(38(24-46)31-6-8-33(49)9-7-31)29-60-18-20-62(21-19-60)34-10-11-37(43(22-34)67-42-5-3-4-41-39(42)28-57-58-41)44(63)59-68(64,65)36-23-40(48(53,54)55)45(56-27-36)66-30-47(52)14-16-61(17-15-47)35(25-50)26-51/h3-11,22-23,27-28,35H,12-21,24-26,29-30H2,1-2H3,(H,57,58)(H,59,63)
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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))
BDBM145208
PNG
(US8952157, 399 | US9303025, 399)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OC[C@@H]4CCN(C4)C(CF)CF)c(Cl)c3)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C44H50Cl3F2N7O5S/c1-44(2)11-9-30(37(20-44)29-3-5-31(45)6-4-29)26-54-13-15-55(16-14-54)32-7-8-36(40(17-32)61-34-18-38(46)41(50)51-23-34)42(57)53-62(58,59)35-19-39(47)43(52-24-35)60-27-28-10-12-56(25-28)33(21-48)22-49/h3-8,17-19,23-24,28,33H,9-16,20-22,25-27H2,1-2H3,(H2,50,51)(H,53,57)/t28-/m1/s1
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US Patent
<0.0100<-15.0n/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))
BDBM145208
PNG
(US8952157, 399 | US9303025, 399)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OC[C@@H]4CCN(C4)C(CF)CF)c(Cl)c3)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C44H50Cl3F2N7O5S/c1-44(2)11-9-30(37(20-44)29-3-5-31(45)6-4-29)26-54-13-15-55(16-14-54)32-7-8-36(40(17-32)61-34-18-38(46)41(50)51-23-34)42(57)53-62(58,59)35-19-39(47)43(52-24-35)60-27-28-10-12-56(25-28)33(21-48)22-49/h3-8,17-19,23-24,28,33H,9-16,20-22,25-27H2,1-2H3,(H2,50,51)(H,53,57)/t28-/m1/s1
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US Patent
<0.0100<-15.0n/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))
BDBM145158
PNG
(US8952157, 349 | US9303025, 349)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(Cl)c3)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C42H46Cl3FN6O6S/c1-41(2)10-9-28(34(22-41)27-3-5-29(43)6-4-27)25-51-13-15-52(16-14-51)30-7-8-33(37(19-30)58-31-20-35(44)38(47)48-23-31)39(53)50-59(54,55)32-21-36(45)40(49-24-32)57-26-42(46)11-17-56-18-12-42/h3-8,19-21,23-24H,9-18,22,25-26H2,1-2H3,(H2,47,48)(H,50,53)
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US Patent
0.0190 -14.6n/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


(Homo sapiens (Human))
BDBM145158
PNG
(US8952157, 349 | US9303025, 349)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(Cl)c3)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C42H46Cl3FN6O6S/c1-41(2)10-9-28(34(22-41)27-3-5-29(43)6-4-27)25-51-13-15-52(16-14-51)30-7-8-33(37(19-30)58-31-20-35(44)38(47)48-23-31)39(53)50-59(54,55)32-21-36(45)40(49-24-32)57-26-42(46)11-17-56-18-12-42/h3-8,19-21,23-24H,9-18,22,25-26H2,1-2H3,(H2,47,48)(H,50,53)
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US Patent
0.0190 -14.6n/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


(Mus musculus (Mouse))
BDBM178893
PNG
(US9125913, 465)
Show SMILES CC1(C)CC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)CO1)c1ccc(Cl)cc1
Show InChI InChI=1S/C43H45Cl2FN6O7S/c1-42(2)22-34(28-6-8-30(44)9-7-28)29(26-58-42)25-51-14-16-52(17-15-51)31-10-11-33(39(20-31)59-38-5-3-4-37-35(38)24-48-49-37)40(53)50-60(54,55)32-21-36(45)41(47-23-32)57-27-43(46)12-18-56-19-13-43/h3-11,20-21,23-24H,12-19,22,25-27H2,1-2H3,(H,48,49)(H,50,53)
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US Patent
0.0250n/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))
BDBM145135
PNG
(US8952157, 326 | US9303025, 326)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(Cl)c3)c(Oc3cc4cc[nH]c4cc3F)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H47Cl2F2N5O6S/c1-44(2)11-9-31(36(25-44)29-3-5-32(46)6-4-29)27-53-15-17-54(18-16-53)33-7-8-35(40(22-33)60-41-21-30-10-14-50-39(30)24-38(41)48)42(55)52-61(56,57)34-23-37(47)43(51-26-34)59-28-45(49)12-19-58-20-13-45/h3-8,10,14,21-24,26,50H,9,11-13,15-20,25,27-28H2,1-2H3,(H,52,55)
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US Patent
0.0370 -14.2n/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))
BDBM145135
PNG
(US8952157, 326 | US9303025, 326)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(Cl)c3)c(Oc3cc4cc[nH]c4cc3F)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H47Cl2F2N5O6S/c1-44(2)11-9-31(36(25-44)29-3-5-32(46)6-4-29)27-53-15-17-54(18-16-53)33-7-8-35(40(22-33)60-41-21-30-10-14-50-39(30)24-38(41)48)42(55)52-61(56,57)34-23-37(47)43(51-26-34)59-28-45(49)12-19-58-20-13-45/h3-8,10,14,21-24,26,50H,9,11-13,15-20,25,27-28H2,1-2H3,(H,52,55)
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US Patent
0.0370 -14.2n/an/an/an/an/an/a25



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

US Patent


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


US Patent US8952157 (2015)


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


(Mus musculus (Mouse))
BDBM178862
PNG
(US9125913, 434)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(O[C@@H]4CCN(C4)C(CF)CF)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H49Cl2F2N7O5S/c1-45(2)14-12-30(37(22-45)29-6-8-31(46)9-7-29)27-54-16-18-55(19-17-54)32-10-11-36(42(20-32)61-41-5-3-4-40-38(41)26-51-52-40)43(57)53-62(58,59)35-21-39(47)44(50-25-35)60-34-13-15-56(28-34)33(23-48)24-49/h3-11,20-21,25-26,33-34H,12-19,22-24,27-28H2,1-2H3,(H,51,52)(H,53,57)/t34-/m1/s1
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US Patent
0.0520n/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))
BDBM178892
PNG
(US9125913, 464)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCOCC4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H48Cl2FN5O6S/c1-44(2)15-14-31(36(26-44)30-6-8-32(46)9-7-30)28-52-18-20-53(21-19-52)33-10-12-35(42(24-33)59-40-5-3-4-39-37(40)27-49-50-39)43(54)51-60(55,56)34-11-13-41(38(47)25-34)58-29-45(48)16-22-57-23-17-45/h3-13,24-25,27H,14-23,26,28-29H2,1-2H3,(H,49,50)(H,51,54)
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US Patent
0.0810n/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))
BDBM145209
PNG
(US8952157, 400 | US9303025, 400)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OC[C@@H]4CCN(CC(F)F)C4)c(Cl)c3)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C43H48Cl3F2N7O5S/c1-43(2)11-9-29(35(20-43)28-3-5-30(44)6-4-28)24-53-13-15-55(16-14-53)31-7-8-34(38(17-31)60-32-18-36(45)40(49)50-21-32)41(56)52-61(57,58)33-19-37(46)42(51-22-33)59-26-27-10-12-54(23-27)25-39(47)48/h3-8,17-19,21-22,27,39H,9-16,20,23-26H2,1-2H3,(H2,49,50)(H,52,56)/t27-/m1/s1
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US Patent
0.0820 -13.8n/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))
BDBM145209
PNG
(US8952157, 400 | US9303025, 400)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OC[C@@H]4CCN(CC(F)F)C4)c(Cl)c3)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C43H48Cl3F2N7O5S/c1-43(2)11-9-29(35(20-43)28-3-5-30(44)6-4-28)24-53-13-15-55(16-14-53)31-7-8-34(38(17-31)60-32-18-36(45)40(49)50-21-32)41(56)52-61(57,58)33-19-37(46)42(51-22-33)59-26-27-10-12-54(23-27)25-39(47)48/h3-8,17-19,21-22,27,39H,9-16,20,23-26H2,1-2H3,(H2,49,50)(H,52,56)/t27-/m1/s1
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0.0820 -13.8n/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))
BDBM178762
PNG
(US9125913, 333)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(c3)C#N)c(Oc3ccc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H49ClN6O6S/c1-46(2)15-11-34(41(26-46)32-3-5-36(47)6-4-32)29-52-17-19-53(20-18-52)37-7-9-40(43(25-37)59-38-8-10-42-33(23-38)12-16-49-42)44(54)51-60(55,56)39-24-35(27-48)45(50-28-39)58-30-31-13-21-57-22-14-31/h3-10,12,16,23-25,28,31,49H,11,13-15,17-22,26,29-30H2,1-2H3,(H,51,54)
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US Patent
0.0890n/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))
BDBM145112
PNG
(US8952157, 303 | US8952157, 304 | US9303025, 303)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(Cl)c3)c(Oc3cc4cc[nH]c4cc3F)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H48Cl2FN5O6S/c1-45(2)13-9-32(37(25-45)30-3-5-33(46)6-4-30)27-52-15-17-53(18-16-52)34-7-8-36(41(22-34)59-42-21-31-10-14-49-40(31)24-39(42)48)43(54)51-60(55,56)35-23-38(47)44(50-26-35)58-28-29-11-19-57-20-12-29/h3-8,10,14,21-24,26,29,49H,9,11-13,15-20,25,27-28H2,1-2H3,(H,51,54)
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0.0920 -13.7n/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))
BDBM145112
PNG
(US8952157, 303 | US8952157, 304 | US9303025, 303)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(Cl)c3)c(Oc3cc4cc[nH]c4cc3F)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H48Cl2FN5O6S/c1-45(2)13-9-32(37(25-45)30-3-5-33(46)6-4-30)27-52-15-17-53(18-16-52)34-7-8-36(41(22-34)59-42-21-31-10-14-49-40(31)24-39(42)48)43(54)51-60(55,56)35-23-38(47)44(50-26-35)58-28-29-11-19-57-20-12-29/h3-8,10,14,21-24,26,29,49H,9,11-13,15-20,25,27-28H2,1-2H3,(H,51,54)
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0.0920 -13.7n/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))
BDBM178889
PNG
(US9125913, 461)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCCC4CCCO4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C44H48Cl2N6O6S/c1-44(2)16-14-30(36(25-44)29-8-10-31(45)11-9-29)28-51-17-19-52(20-18-51)32-12-13-35(41(23-32)58-40-7-3-6-39-37(40)27-48-49-39)42(53)50-59(54,55)34-24-38(46)43(47-26-34)57-22-15-33-5-4-21-56-33/h3,6-13,23-24,26-27,33H,4-5,14-22,25,28H2,1-2H3,(H,48,49)(H,50,53)
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0.0930n/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))
BDBM178814
PNG
(US9125913, 386)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(c3)C#N)c(Oc3cccc4[nH]ccc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H49ClN6O6S/c1-46(2)16-12-33(40(26-46)32-6-8-35(47)9-7-32)29-52-18-20-53(21-19-52)36-10-11-39(43(25-36)59-42-5-3-4-41-38(42)13-17-49-41)44(54)51-60(55,56)37-24-34(27-48)45(50-28-37)58-30-31-14-22-57-23-15-31/h3-11,13,17,24-25,28,31,49H,12,14-16,18-23,26,29-30H2,1-2H3,(H,51,54)
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0.239n/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))
BDBM178758
PNG
(US9125913, 329)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(Br)c3)c(Oc3ccc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H49BrClN5O6S/c1-45(2)15-11-33(39(26-45)31-3-5-34(47)6-4-31)28-51-17-19-52(20-18-51)35-7-9-38(42(24-35)58-36-8-10-41-32(23-36)12-16-48-41)43(53)50-59(54,55)37-25-40(46)44(49-27-37)57-29-30-13-21-56-22-14-30/h3-10,12,16,23-25,27,30,48H,11,13-15,17-22,26,28-29H2,1-2H3,(H,50,53)
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0.285n/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))
BDBM145218
PNG
(US8952157, 409 | US9303025, 409)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCC(F)(F)CC4)c(Cl)c3)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C43H47Cl3F2N6O5S/c1-42(2)12-11-29(35(22-42)28-3-5-30(44)6-4-28)25-53-15-17-54(18-16-53)31-7-8-34(38(19-31)59-32-20-36(45)39(49)50-23-32)40(55)52-60(56,57)33-21-37(46)41(51-24-33)58-26-27-9-13-43(47,48)14-10-27/h3-8,19-21,23-24,27H,9-18,22,25-26H2,1-2H3,(H2,49,50)(H,52,55)
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0.686 -12.5n/an/an/an/an/an/a25



AbbVie Inc.

US Patent


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


US Patent US9303025 (2016)


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


(Homo sapiens (Human))
BDBM145218
PNG
(US8952157, 409 | US9303025, 409)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCC(F)(F)CC4)c(Cl)c3)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C43H47Cl3F2N6O5S/c1-42(2)12-11-29(35(22-42)28-3-5-30(44)6-4-28)25-53-15-17-54(18-16-53)31-7-8-34(38(19-31)59-32-20-36(45)39(49)50-23-32)40(55)52-60(56,57)33-21-37(46)41(51-24-33)58-26-27-9-13-43(47,48)14-10-27/h3-8,19-21,23-24,27H,9-18,22,25-26H2,1-2H3,(H2,49,50)(H,52,55)
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0.686 -12.5n/an/an/an/an/an/a25



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

US Patent


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


US Patent US8952157 (2015)


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


(Homo sapiens (Human))
BDBM145112
PNG
(US8952157, 303 | US8952157, 304 | US9303025, 303)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(Cl)c3)c(Oc3cc4cc[nH]c4cc3F)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H48Cl2FN5O6S/c1-45(2)13-9-32(37(25-45)30-3-5-33(46)6-4-30)27-52-15-17-53(18-16-52)34-7-8-36(41(22-34)59-42-21-31-10-14-49-40(31)24-39(42)48)43(54)51-60(55,56)35-23-38(47)44(50-26-35)58-28-29-11-19-57-20-12-29/h3-8,10,14,21-24,26,29,49H,9,11-13,15-20,25,27-28H2,1-2H3,(H,51,54)
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0.822 -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-XL


(Mus musculus (Mouse))
BDBM178889
PNG
(US9125913, 461)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCCC4CCCO4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C44H48Cl2N6O6S/c1-44(2)16-14-30(36(25-44)29-8-10-31(45)11-9-29)28-51-17-19-52(20-18-51)32-12-13-35(41(23-32)58-40-7-3-6-39-37(40)27-48-49-39)42(53)50-59(54,55)34-24-38(46)43(47-26-34)57-22-15-33-5-4-21-56-33/h3,6-13,23-24,26-27,33H,4-5,14-22,25,28H2,1-2H3,(H,48,49)(H,50,53)
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3.65n/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))
BDBM178887
PNG
(US9125913, 459)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCN(CC4)C(CF)CF)c(c3)C(F)(F)F)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C48H52ClF6N7O5S/c1-46(2)13-12-32(38(24-46)31-6-8-33(49)9-7-31)29-60-18-20-62(21-19-60)34-10-11-37(43(22-34)67-42-5-3-4-41-39(42)28-57-58-41)44(63)59-68(64,65)36-23-40(48(53,54)55)45(56-27-36)66-30-47(52)14-16-61(17-15-47)35(25-50)26-51/h3-11,22-23,27-28,35H,12-21,24-26,29-30H2,1-2H3,(H,57,58)(H,59,63)
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5.42n/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))
BDBM178893
PNG
(US9125913, 465)
Show SMILES CC1(C)CC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)CO1)c1ccc(Cl)cc1
Show InChI InChI=1S/C43H45Cl2FN6O7S/c1-42(2)22-34(28-6-8-30(44)9-7-28)29(26-58-42)25-51-14-16-52(17-15-51)31-10-11-33(39(20-31)59-38-5-3-4-37-35(38)24-48-49-37)40(53)50-60(54,55)32-21-36(45)41(47-23-32)57-27-43(46)12-18-56-19-13-43/h3-11,20-21,23-24H,12-19,22,25-27H2,1-2H3,(H,48,49)(H,50,53)
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37.2n/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))
BDBM178891
PNG
(US9125913, 463)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCC(F)(F)CC4)c(Cl)c3)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H48Cl2F2N6O5S/c1-44(2)15-14-31(36(24-44)30-6-8-32(46)9-7-30)26-54-18-20-55(21-19-54)33-10-11-35(40(22-33)60-39-5-3-4-38-41(39)52-28-51-38)42(56)53-61(57,58)34-23-37(47)43(50-25-34)59-27-29-12-16-45(48,49)17-13-29/h3-11,22-23,25,28-29H,12-21,24,26-27H2,1-2H3,(H,51,52)(H,53,56)
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43.9n/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))
BDBM178862
PNG
(US9125913, 434)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(O[C@@H]4CCN(C4)C(CF)CF)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H49Cl2F2N7O5S/c1-45(2)14-12-30(37(22-45)29-6-8-31(46)9-7-29)27-54-16-18-55(19-17-54)32-10-11-36(42(20-32)61-41-5-3-4-40-38(41)26-51-52-40)43(57)53-62(58,59)35-21-39(47)44(50-25-35)60-34-13-15-56(28-34)33(23-48)24-49/h3-11,20-21,25-26,33-34H,12-19,22-24,27-28H2,1-2H3,(H,51,52)(H,53,57)/t34-/m1/s1
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75.5n/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))
BDBM178814
PNG
(US9125913, 386)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(c3)C#N)c(Oc3cccc4[nH]ccc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H49ClN6O6S/c1-46(2)16-12-33(40(26-46)32-6-8-35(47)9-7-32)29-52-18-20-53(21-19-52)36-10-11-39(43(25-36)59-42-5-3-4-41-38(42)13-17-49-41)44(54)51-60(55,56)37-24-34(27-48)45(50-28-37)58-30-31-14-22-57-23-15-31/h3-11,13,17,24-25,28,31,49H,12,14-16,18-23,26,29-30H2,1-2H3,(H,51,54)
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118n/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))
BDBM178892
PNG
(US9125913, 464)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCOCC4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H48Cl2FN5O6S/c1-44(2)15-14-31(36(26-44)30-6-8-32(46)9-7-30)28-52-18-20-53(21-19-52)33-10-12-35(42(24-33)59-40-5-3-4-39-37(40)27-49-50-39)43(54)51-60(55,56)34-11-13-41(38(47)25-34)58-29-45(48)16-22-57-23-17-45/h3-13,24-25,27H,14-23,26,28-29H2,1-2H3,(H,49,50)(H,51,54)
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521n/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))
BDBM178762
PNG
(US9125913, 333)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(c3)C#N)c(Oc3ccc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H49ClN6O6S/c1-46(2)15-11-34(41(26-46)32-3-5-36(47)6-4-32)29-52-17-19-53(20-18-52)37-7-9-40(43(25-37)59-38-8-10-42-33(23-38)12-16-49-42)44(54)51-60(55,56)39-24-35(27-48)45(50-28-39)58-30-31-13-21-57-22-14-31/h3-10,12,16,23-25,28,31,49H,11,13-15,17-22,26,29-30H2,1-2H3,(H,51,54)
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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-XL


(Mus musculus (Mouse))
BDBM178758
PNG
(US9125913, 329)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(Br)c3)c(Oc3ccc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H49BrClN5O6S/c1-45(2)15-11-33(39(26-45)31-3-5-34(47)6-4-31)28-51-17-19-52(20-18-51)35-7-9-38(42(24-35)58-36-8-10-41-32(23-36)12-16-48-41)43(53)50-59(54,55)37-25-40(46)44(49-27-37)57-29-30-13-21-56-22-14-30/h3-10,12,16,23-25,27,30,48H,11,13-15,17-22,26,28-29H2,1-2H3,(H,50,53)
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US Patent
>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