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17 similar compounds to monomer 178887

Compile data set for download or QSAR
Wt: 998.9
BDBM145214
Wt: 859.8
BDBM178889
Wt: 859.8
BDBM178855
Wt: 867.4
BDBM178813
Wt: 908.8
BDBM178862
Wt: 867.4
BDBM178821
Wt: 922.9
BDBM178872
Wt: 908.8
BDBM178873
Wt: 877.8
BDBM178832
Wt: 868.4
BDBM178834
Wt: 911.4
BDBM178838
Wt: 887.9
BDBM178842
Wt: 861.3
BDBM178844
Wt: 915.9
BDBM178847
Wt: 845.8
BDBM178848
Displayed 1 to 15 (of 17 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 30 hits for monomerid = 145214,178889,178855,178813,178862,178821,178872,178873,178832,178834,178838,178842,178844,178847,178848   
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))
BDBM178855
PNG
(US9125913, 427)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C44H48Cl2N6O6S/c1-44(2)15-12-31(36(24-44)30-6-8-32(45)9-7-30)27-51-16-18-52(19-17-51)33-10-11-35(41(22-33)58-40-5-3-4-39-37(40)26-48-49-39)42(53)50-59(54,55)34-23-38(46)43(47-25-34)57-28-29-13-20-56-21-14-29/h3-11,22-23,25-26,29H,12-21,24,27-28H2,1-2H3,(H,48,49)(H,50,53)
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US Patent
0.00200n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(Mus musculus (Mouse))
BDBM178842
PNG
(US9125913, 414)
Show SMILES COC1CCC(COc2ncc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cccc3[nH]ncc23)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1
Show InChI InChI=1S/C46H52Cl2N6O6S/c1-46(2)18-17-32(38(25-46)31-9-11-33(47)12-10-31)28-53-19-21-54(22-20-53)34-13-16-37(43(23-34)60-42-6-4-5-41-39(42)27-50-51-41)44(55)52-61(56,57)36-24-40(48)45(49-26-36)59-29-30-7-14-35(58-3)15-8-30/h4-6,9-13,16,23-24,26-27,30,35H,7-8,14-15,17-22,25,28-29H2,1-3H3,(H,50,51)(H,52,55)
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0.00700n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(Mus musculus (Mouse))
BDBM178832
PNG
(US9125913, 404)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C44H47Cl2FN6O6S/c1-43(2)13-12-30(35(24-43)29-6-8-31(45)9-7-29)27-52-16-18-53(19-17-52)32-10-11-34(40(22-32)59-39-5-3-4-38-36(39)26-49-50-38)41(54)51-60(55,56)33-23-37(46)42(48-25-33)58-28-44(47)14-20-57-21-15-44/h3-11,22-23,25-26H,12-21,24,27-28H2,1-2H3,(H,49,50)(H,51,54)
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0.0120n/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))
BDBM178844
PNG
(US9125913, 416)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(F)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C44H47ClF2N6O6S/c1-43(2)13-12-30(35(24-43)29-6-8-31(45)9-7-29)27-52-16-18-53(19-17-52)32-10-11-34(40(22-32)59-39-5-3-4-38-36(39)26-49-50-38)41(54)51-60(55,56)33-23-37(46)42(48-25-33)58-28-44(47)14-20-57-21-15-44/h3-11,22-23,25-26H,12-21,24,27-28H2,1-2H3,(H,49,50)(H,51,54)
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0.0230n/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))
BDBM178873
PNG
(US9125913, 445)
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(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H49Cl2F2N7O5S/c1-45(2)14-12-31(36(22-45)30-6-8-32(46)9-7-30)26-54-16-18-56(19-17-54)33-10-11-35(41(20-33)61-40-5-3-4-39-37(40)24-51-52-39)43(57)53-62(58,59)34-21-38(47)44(50-23-34)60-28-29-13-15-55(25-29)27-42(48)49/h3-11,20-21,23-24,29,42H,12-19,22,25-28H2,1-2H3,(H,51,52)(H,53,57)/t29-/m1/s1
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0.0280n/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))
BDBM178834
PNG
(US9125913, 406)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(c3)C#N)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H47ClFN7O6S/c1-44(2)13-12-31(37(24-44)30-6-8-33(46)9-7-30)28-53-16-18-54(19-17-53)34-10-11-36(41(23-34)60-40-5-3-4-39-38(40)27-50-51-39)42(55)52-61(56,57)35-22-32(25-48)43(49-26-35)59-29-45(47)14-20-58-21-15-45/h3-11,22-23,26-27H,12-21,24,28-29H2,1-2H3,(H,50,51)(H,52,55)
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0.0350n/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))
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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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))
BDBM178838
PNG
(US9125913, 410)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(c3)C(F)(F)F)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H47ClF4N6O6S/c1-43(2)13-12-30(35(24-43)29-6-8-31(46)9-7-29)27-55-16-18-56(19-17-55)32-10-11-34(40(22-32)62-39-5-3-4-38-36(39)26-52-53-38)41(57)54-63(58,59)33-23-37(45(48,49)50)42(51-25-33)61-28-44(47)14-20-60-21-15-44/h3-11,22-23,25-26H,12-21,24,27-28H2,1-2H3,(H,52,53)(H,54,57)
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US Patent
0.0550n/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))
BDBM178813
PNG
(US9125913, 385)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(c3)C#N)c(Oc3ccc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H48ClFN6O6S/c1-45(2)13-11-33(40(26-45)31-3-5-35(47)6-4-31)29-53-17-19-54(20-18-53)36-7-9-39(42(25-36)60-37-8-10-41-32(23-37)12-16-50-41)43(55)52-61(56,57)38-24-34(27-49)44(51-28-38)59-30-46(48)14-21-58-22-15-46/h3-10,12,16,23-25,28,50H,11,13-15,17-22,26,29-30H2,1-2H3,(H,52,55)
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0.0620n/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))
BDBM178848
PNG
(US9125913, 420)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOC4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C43H46Cl2N6O6S/c1-43(2)14-12-30(35(22-43)29-6-8-31(44)9-7-29)25-50-15-17-51(18-16-50)32-10-11-34(40(20-32)57-39-5-3-4-38-36(39)24-47-48-38)41(52)49-58(53,54)33-21-37(45)42(46-23-33)56-27-28-13-19-55-26-28/h3-11,20-21,23-24,28H,12-19,22,25-27H2,1-2H3,(H,47,48)(H,49,52)
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0.0630n/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))
BDBM178821
PNG
(US9125913, 393)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(c3)C#N)c(Oc3cccc4[nH]ccc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H48ClFN6O6S/c1-45(2)14-12-32(39(26-45)31-6-8-34(47)9-7-31)29-53-18-20-54(21-19-53)35-10-11-38(42(25-35)60-41-5-3-4-40-37(41)13-17-50-40)43(55)52-61(56,57)36-24-33(27-49)44(51-28-36)59-30-46(48)15-22-58-23-16-46/h3-11,13,17,24-25,28,50H,12,14-16,18-23,26,29-30H2,1-2H3,(H,52,55)
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US Patent
0.0830n/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))
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))
BDBM178872
PNG
(US9125913, 444)
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(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H51Cl2F2N7O5S/c1-46(2)14-12-32(38(22-46)31-6-8-33(47)9-7-31)28-55-16-18-56(19-17-55)34-10-11-37(43(20-34)62-42-5-3-4-41-39(42)26-52-53-41)44(58)54-63(59,60)36-21-40(48)45(51-25-36)61-29-30-13-15-57(27-30)35(23-49)24-50/h3-11,20-21,25-26,30,35H,12-19,22-24,27-29H2,1-2H3,(H,52,53)(H,54,58)/t30-/m1/s1
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0.112n/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))
BDBM178847
PNG
(US9125913, 419)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCN(CC#N)CC4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H49Cl2FN8O5S/c1-45(2)13-12-32(37(26-45)31-6-8-33(47)9-7-31)29-56-20-22-57(23-21-56)34-10-11-36(42(24-34)62-41-5-3-4-40-38(41)28-52-53-40)43(58)54-63(59,60)35-25-39(48)44(51-27-35)61-30-46(49)14-17-55(18-15-46)19-16-50/h3-11,24-25,27-28H,12-15,17-23,26,29-30H2,1-2H3,(H,52,53)(H,54,58)
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0.197n/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))
BDBM145214
PNG
(US8952157, 405 | US9303025, 405)
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(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H51Cl2F6N7O5S/c1-44(2)10-9-30(37(22-44)29-3-5-31(47)6-4-29)27-59-15-17-61(18-16-59)32-7-8-36(40(19-32)66-34-20-39(48)41(55)56-25-34)42(62)58-67(63,64)35-21-38(46(52,53)54)43(57-26-35)65-28-45(51)11-13-60(14-12-45)33(23-49)24-50/h3-8,19-21,25-26,33H,9-18,22-24,27-28H2,1-2H3,(H2,55,56)(H,58,62)
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0.354 -12.9n/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))
BDBM145214
PNG
(US8952157, 405 | US9303025, 405)
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(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H51Cl2F6N7O5S/c1-44(2)10-9-30(37(22-44)29-3-5-31(47)6-4-29)27-59-15-17-61(18-16-59)32-7-8-36(40(19-32)66-34-20-39(48)41(55)56-25-34)42(62)58-67(63,64)35-21-38(46(52,53)54)43(57-26-35)65-28-45(51)11-13-60(14-12-45)33(23-49)24-50/h3-8,19-21,25-26,33H,9-18,22-24,27-28H2,1-2H3,(H2,55,56)(H,58,62)
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0.354 -12.9n/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-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))
BDBM178873
PNG
(US9125913, 445)
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(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H49Cl2F2N7O5S/c1-45(2)14-12-31(36(22-45)30-6-8-32(46)9-7-30)26-54-16-18-56(19-17-54)33-10-11-35(41(20-33)61-40-5-3-4-39-37(40)24-51-52-39)43(57)53-62(58,59)34-21-38(47)44(50-23-34)60-28-29-13-15-55(25-29)27-42(48)49/h3-11,20-21,23-24,29,42H,12-19,22,25-28H2,1-2H3,(H,51,52)(H,53,57)/t29-/m1/s1
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13.6n/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))
BDBM178832
PNG
(US9125913, 404)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C44H47Cl2FN6O6S/c1-43(2)13-12-30(35(24-43)29-6-8-31(45)9-7-29)27-52-16-18-53(19-17-52)32-10-11-34(40(22-32)59-39-5-3-4-38-36(39)26-49-50-38)41(54)51-60(55,56)33-23-37(46)42(48-25-33)58-28-44(47)14-20-57-21-15-44/h3-11,22-23,25-26H,12-21,24,27-28H2,1-2H3,(H,49,50)(H,51,54)
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30.3n/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))
BDBM178834
PNG
(US9125913, 406)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(c3)C#N)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H47ClFN7O6S/c1-44(2)13-12-31(37(24-44)30-6-8-33(46)9-7-30)28-53-16-18-54(19-17-53)34-10-11-36(41(23-34)60-40-5-3-4-39-38(40)27-50-51-39)42(55)52-61(56,57)35-22-32(25-48)43(49-26-35)59-29-45(47)14-20-58-21-15-45/h3-11,22-23,26-27H,12-21,24,28-29H2,1-2H3,(H,50,51)(H,52,55)
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44.6n/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))
BDBM178844
PNG
(US9125913, 416)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(F)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C44H47ClF2N6O6S/c1-43(2)13-12-30(35(24-43)29-6-8-31(45)9-7-29)27-52-16-18-53(19-17-52)32-10-11-34(40(22-32)59-39-5-3-4-38-36(39)26-49-50-38)41(54)51-60(55,56)33-23-37(46)42(48-25-33)58-28-44(47)14-20-57-21-15-44/h3-11,22-23,25-26H,12-21,24,27-28H2,1-2H3,(H,49,50)(H,51,54)
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59.1n/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))
BDBM178848
PNG
(US9125913, 420)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOC4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C43H46Cl2N6O6S/c1-43(2)14-12-30(35(22-43)29-6-8-31(44)9-7-29)25-50-15-17-51(18-16-50)32-10-11-34(40(20-32)57-39-5-3-4-38-36(39)24-47-48-38)41(52)49-58(53,54)33-21-37(45)42(46-23-33)56-27-28-13-19-55-26-28/h3-11,20-21,23-24,28H,12-19,22,25-27H2,1-2H3,(H,47,48)(H,49,52)
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72.1n/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))
BDBM178872
PNG
(US9125913, 444)
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(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H51Cl2F2N7O5S/c1-46(2)14-12-32(38(22-46)31-6-8-33(47)9-7-31)28-55-16-18-56(19-17-55)34-10-11-37(43(20-34)62-42-5-3-4-41-39(42)26-52-53-41)44(58)54-63(59,60)36-21-40(48)45(51-25-36)61-29-30-13-15-57(27-30)35(23-49)24-50/h3-11,20-21,25-26,30,35H,12-19,22-24,27-29H2,1-2H3,(H,52,53)(H,54,58)/t30-/m1/s1
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81.5n/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))
BDBM178855
PNG
(US9125913, 427)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C44H48Cl2N6O6S/c1-44(2)15-12-31(36(24-44)30-6-8-32(45)9-7-30)27-51-16-18-52(19-17-51)33-10-11-35(41(22-33)58-40-5-3-4-39-37(40)26-48-49-39)42(53)50-59(54,55)34-23-38(46)43(47-25-34)57-28-29-13-20-56-21-14-29/h3-11,22-23,25-26,29H,12-21,24,27-28H2,1-2H3,(H,48,49)(H,50,53)
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85.6n/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))
BDBM178821
PNG
(US9125913, 393)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(c3)C#N)c(Oc3cccc4[nH]ccc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H48ClFN6O6S/c1-45(2)14-12-32(39(26-45)31-6-8-34(47)9-7-31)29-53-18-20-54(21-19-53)35-10-11-38(42(25-35)60-41-5-3-4-40-37(41)13-17-50-40)43(55)52-61(56,57)36-24-33(27-49)44(51-28-36)59-30-46(48)15-22-58-23-16-46/h3-11,13,17,24-25,28,50H,12,14-16,18-23,26,29-30H2,1-2H3,(H,52,55)
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92.1n/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))
BDBM178842
PNG
(US9125913, 414)
Show SMILES COC1CCC(COc2ncc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cccc3[nH]ncc23)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1
Show InChI InChI=1S/C46H52Cl2N6O6S/c1-46(2)18-17-32(38(25-46)31-9-11-33(47)12-10-31)28-53-19-21-54(22-20-53)34-13-16-37(43(23-34)60-42-6-4-5-41-39(42)27-50-51-41)44(55)52-61(56,57)36-24-40(48)45(49-26-36)59-29-30-7-14-35(58-3)15-8-30/h4-6,9-13,16,23-24,26-27,30,35H,7-8,14-15,17-22,25,28-29H2,1-3H3,(H,50,51)(H,52,55)
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95.6n/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))
BDBM178838
PNG
(US9125913, 410)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(c3)C(F)(F)F)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H47ClF4N6O6S/c1-43(2)13-12-30(35(24-43)29-6-8-31(46)9-7-29)27-55-16-18-56(19-17-55)32-10-11-34(40(22-32)62-39-5-3-4-38-36(39)26-52-53-38)41(57)54-63(58,59)33-23-37(45(48,49)50)42(51-25-33)61-28-44(47)14-20-60-21-15-44/h3-11,22-23,25-26H,12-21,24,27-28H2,1-2H3,(H,52,53)(H,54,57)
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102n/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))
BDBM178813
PNG
(US9125913, 385)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(c3)C#N)c(Oc3ccc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H48ClFN6O6S/c1-45(2)13-11-33(40(26-45)31-3-5-35(47)6-4-31)29-53-17-19-54(20-18-53)36-7-9-39(42(25-36)60-37-8-10-41-32(23-37)12-16-50-41)43(55)52-61(56,57)38-24-34(27-49)44(51-28-38)59-30-46(48)14-21-58-22-15-46/h3-10,12,16,23-25,28,50H,11,13-15,17-22,26,29-30H2,1-2H3,(H,52,55)
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130n/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))
BDBM178847
PNG
(US9125913, 419)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCN(CC#N)CC4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H49Cl2FN8O5S/c1-45(2)13-12-32(37(26-45)31-6-8-33(47)9-7-31)29-56-20-22-57(23-21-56)34-10-11-36(42(24-34)62-41-5-3-4-40-38(41)28-52-53-40)43(58)54-63(59,60)35-25-39(48)44(51-27-35)61-30-46(49)14-17-55(18-15-46)19-16-50/h3-11,24-25,27-28H,12-15,17-23,26,29-30H2,1-2H3,(H,52,53)(H,54,58)
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211n/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