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Compile Data Set for Download or QSAR

Found 596 hits Enz. Inhib. hit(s) with Target = 'Apoptosis regulator Bcl-XL' AND taxid = 10090   
Target
(Institution)
LigandTarget
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-XL


(Mus musculus (Mouse))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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US Patent
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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178574
PNG
(US9125913, 133)
Show SMILES CN(C)CCOc1ccc(c(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(C)CC4)c(c3)[N+]([O-])=O)c(Oc3ccccc3)c2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C46H52ClN7O7S/c1-50(2)27-28-60-39-14-17-41(33-9-11-35(47)12-10-33)34(29-39)32-52-23-25-53(26-24-52)37-13-16-42(45(30-37)61-38-7-5-4-6-8-38)46(55)49-62(58,59)40-15-18-43(44(31-40)54(56)57)48-36-19-21-51(3)22-20-36/h4-18,29-31,36,48H,19-28,32H2,1-3H3,(H,49,55)
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0.281n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178866
PNG
(US9125913, 438)
Show SMILES CN(C)CC(=O)N1CCO[C@@H](CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cccc3[nH]cnc23)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)C1
Show InChI InChI=1S/C48H56ClN9O8S/c1-48(2)17-16-33(39(26-48)32-8-10-34(49)11-9-32)28-55-18-20-56(21-19-55)35-12-14-38(44(24-35)66-43-7-5-6-41-46(43)52-31-51-41)47(60)53-67(63,64)37-13-15-40(42(25-37)58(61)62)50-27-36-29-57(22-23-65-36)45(59)30-54(3)4/h5-15,24-25,31,36,50H,16-23,26-30H2,1-4H3,(H,51,52)(H,53,60)/t36-/m0/s1
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0.345n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178562
PNG
(US9125913, 121)
Show SMILES CN(C)CCOc1ccc(c(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCN4CCCC4)c(c3)[N+]([O-])=O)c(Oc3ccccc3)c2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C47H54ClN7O7S/c1-51(2)29-30-61-40-16-19-42(35-11-13-37(48)14-12-35)36(31-40)34-53-25-27-54(28-26-53)38-15-18-43(46(32-38)62-39-9-4-3-5-10-39)47(56)50-63(59,60)41-17-20-44(45(33-41)55(57)58)49-21-8-24-52-22-6-7-23-52/h3-5,9-20,31-33,49H,6-8,21-30,34H2,1-2H3,(H,50,56)
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0.388n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178593
PNG
(US9125913, 152)
Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccccc1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C44H51ClN6O6S/c1-44(2)20-17-32(39(29-44)31-9-11-33(45)12-10-31)30-49-23-25-50(26-24-49)35-13-15-38(42(27-35)57-36-7-5-4-6-8-36)43(52)47-58(55,56)37-14-16-40(41(28-37)51(53)54)46-34-18-21-48(3)22-19-34/h4-16,27-28,34,46H,17-26,29-30H2,1-3H3,(H,47,52)
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0.412n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178865
PNG
(US9125913, 437)
Show SMILES CN(C)CC(=O)N1CCO[C@H](CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cccc3[nH]cnc23)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)C1
Show InChI InChI=1S/C48H56ClN9O8S/c1-48(2)17-16-33(39(26-48)32-8-10-34(49)11-9-32)28-55-18-20-56(21-19-55)35-12-14-38(44(24-35)66-43-7-5-6-41-46(43)52-31-51-41)47(60)53-67(63,64)37-13-15-40(42(25-37)58(61)62)50-27-36-29-57(22-23-65-36)45(59)30-54(3)4/h5-15,24-25,31,36,50H,16-23,26-30H2,1-4H3,(H,51,52)(H,53,60)/t36-/m1/s1
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0.514n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178884
PNG
(US9125913, 456)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCC(F)(F)CC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H50ClF2N7O6S/c1-45(2)17-16-32(37(26-45)31-6-8-33(47)9-7-31)28-54-20-22-55(23-21-54)34-10-12-36(42(24-34)62-41-5-3-4-39-43(41)52-29-51-39)44(57)53-63(60,61)35-11-13-38(40(25-35)56(58)59)50-27-30-14-18-46(48,49)19-15-30/h3-13,24-25,29-30,50H,14-23,26-28H2,1-2H3,(H,51,52)(H,53,57)
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0.540n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178883
PNG
(US9125913, 455)
Show SMILES COCCOCCN1CCO[C@H](CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cccc3[nH]cnc23)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)C1
Show InChI InChI=1S/C49H59ClN8O9S/c1-49(2)16-15-35(41(29-49)34-7-9-36(50)10-8-34)31-55-17-19-57(20-18-55)37-11-13-40(46(27-37)67-45-6-4-5-43-47(45)53-33-52-43)48(59)54-68(62,63)39-12-14-42(44(28-39)58(60)61)51-30-38-32-56(22-24-66-38)21-23-65-26-25-64-3/h4-14,27-28,33,38,51H,15-26,29-32H2,1-3H3,(H,52,53)(H,54,59)/t38-/m1/s1
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0.619n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178858
PNG
(US9125913, 430)
Show SMILES CN(C)CC(=O)N1CC[C@H](C1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cccc2[nH]cnc12)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C47H54ClN9O7S/c1-47(2)18-16-32(38(26-47)31-8-10-33(48)11-9-31)27-54-20-22-55(23-21-54)35-12-14-37(43(24-35)64-42-7-5-6-40-45(42)50-30-49-40)46(59)52-65(62,63)36-13-15-39(41(25-36)57(60)61)51-34-17-19-56(28-34)44(58)29-53(3)4/h5-15,24-25,30,34,51H,16-23,26-29H2,1-4H3,(H,49,50)(H,52,59)/t34-/m1/s1
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0.998n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178658
PNG
(US9125913, 224)
Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccc2[nH]ccc2c1)N1CCN(CC2=C(CCC(O)C2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1/C44H48ClN7O7S/c1-49-18-15-33(16-19-49)47-41-13-9-37(27-42(41)52(55)56)60(57,58)48-44(54)39-10-6-34(26-43(39)59-36-8-12-40-30(25-36)14-17-46-40)51-22-20-50(21-23-51)28-31-24-35(53)7-11-38(31)29-2-4-32(45)5-3-29/h2-6,8-10,12-14,17,25-27,33,35,46-47,53H,7,11,15-16,18-24,28H2,1H3,(H,48,54)
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0.999n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178564
PNG
(US9125913, 123)
Show SMILES CN(C)CCOc1cccc(c1CN1CCN(CC1)c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCCN3CCCC3)c(c2)[N+]([O-])=O)c(Oc2ccccc2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C47H54ClN7O7S/c1-51(2)30-31-61-45-13-8-12-40(35-14-16-36(48)17-15-35)42(45)34-53-26-28-54(29-27-53)37-18-20-41(46(32-37)62-38-10-4-3-5-11-38)47(56)50-63(59,60)39-19-21-43(44(33-39)55(57)58)49-22-9-25-52-23-6-7-24-52/h3-5,8,10-21,32-33,49H,6-7,9,22-31,34H2,1-2H3,(H,50,56)
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1.37n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178857
PNG
(US9125913, 429)
Show SMILES COCCOCCN1CC[C@H](C1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cccc2[nH]cnc12)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C48H57ClN8O8S/c1-48(2)17-15-34(40(29-48)33-7-9-35(49)10-8-33)30-55-19-21-56(22-20-55)37-11-13-39(45(27-37)65-44-6-4-5-42-46(44)51-32-50-42)47(58)53-66(61,62)38-12-14-41(43(28-38)57(59)60)52-36-16-18-54(31-36)23-24-64-26-25-63-3/h4-14,27-28,32,36,52H,15-26,29-31H2,1-3H3,(H,50,51)(H,53,58)/t36-/m1/s1
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1.41n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178846
PNG
(US9125913, 418)
Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cccc2[nH]cnc12)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C45H51ClN8O6S/c1-45(2)18-15-31(37(27-45)30-7-9-32(46)10-8-30)28-52-21-23-53(24-22-52)34-11-13-36(42(25-34)60-41-6-4-5-39-43(41)48-29-47-39)44(55)50-61(58,59)35-12-14-38(40(26-35)54(56)57)49-33-16-19-51(3)20-17-33/h4-14,25-26,29,33,49H,15-24,27-28H2,1-3H3,(H,47,48)(H,50,55)
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1.57n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178829
PNG
(US9125913, 401)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(CC4)C4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C49H57ClN8O7S/c1-49(2)19-14-34(41(30-49)33-6-8-35(50)9-7-33)32-55-22-24-57(25-23-55)38-10-12-40(47(28-38)65-46-5-3-4-43-42(46)31-51-53-43)48(59)54-66(62,63)39-11-13-44(45(29-39)58(60)61)52-36-15-20-56(21-16-36)37-17-26-64-27-18-37/h3-13,28-29,31,36-37,52H,14-27,30,32H2,1-2H3,(H,51,53)(H,54,59)
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1.62n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178548
PNG
(US9125913, 102)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCN4CCCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]ccc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C47H54ClN7O6S/c1-47(2)19-17-34(40(31-47)33-9-11-35(48)12-10-33)32-53-25-27-54(28-26-53)36-13-15-39(45(29-36)61-44-8-5-7-41-38(44)18-21-50-41)46(56)51-62(59,60)37-14-16-42(43(30-37)55(57)58)49-20-6-24-52-22-3-4-23-52/h5,7-16,18,21,29-30,49-50H,3-4,6,17,19-20,22-28,31-32H2,1-2H3,(H,51,56)
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2.24n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178861
PNG
(US9125913, 433)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CN(CCO4)C4COC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1/C47H53ClN8O8S/c1-47(2)15-14-32(39(24-47)31-6-8-33(48)9-7-31)26-53-16-18-54(19-17-53)34-10-12-38(44(22-34)64-43-5-3-4-41-45(43)51-30-50-41)46(57)52-65(60,61)37-11-13-40(42(23-37)56(58)59)49-25-36-27-55(20-21-63-36)35-28-62-29-35/h3-13,22-23,30,35-36,49H,14-21,24-29H2,1-2H3,(H,50,51)(H,52,57)
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2.29n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178540
PNG
(US9125913, 94)
Show SMILES CN(C)CCCOc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccccc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C41H42ClN5O7S/c1-44(2)21-8-26-53-39-20-18-35(28-38(39)47(49)50)55(51,52)43-41(48)37-19-17-33(27-40(37)54-34-10-4-3-5-11-34)46-24-22-45(23-25-46)29-31-9-6-7-12-36(31)30-13-15-32(42)16-14-30/h3-7,9-20,27-28H,8,21-26,29H2,1-2H3,(H,43,48)
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2.32n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178886
PNG
(US9125913, 458)
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(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1/C45H51ClN8O9S2/c1-45(2)16-15-31(37(25-45)30-7-9-32(46)10-8-30)27-51-17-19-52(20-18-51)33-11-13-36(42(23-33)63-41-6-4-5-39-43(41)49-29-48-39)44(55)50-65(60,61)35-12-14-38(40(24-35)54(56)57)47-26-34-28-53(21-22-62-34)64(3,58)59/h4-14,23-24,29,34,47H,15-22,25-28H2,1-3H3,(H,48,49)(H,50,55)
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2.37n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178543
PNG
(US9125913, 97)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCN4CCCC4)c(c3)[N+]([O-])=O)c(Oc3ccc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C47H54ClN7O6S/c1-47(2)18-16-35(41(31-47)33-6-8-36(48)9-7-33)32-53-24-26-54(27-25-53)37-10-13-40(45(29-37)61-38-11-14-42-34(28-38)17-20-50-42)46(56)51-62(59,60)39-12-15-43(44(30-39)55(57)58)49-19-5-23-52-21-3-4-22-52/h6-15,17,20,28-30,49-50H,3-5,16,18-19,21-27,31-32H2,1-2H3,(H,51,56)
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2.61n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178605
PNG
(US9125913, 166)
Show SMILES CN(C)CCCNc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccc2ccccc2c1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C45H45ClN6O6S/c1-49(2)23-7-22-47-42-21-19-39(30-43(42)52(54)55)59(56,57)48-45(53)41-20-17-37(29-44(41)58-38-18-14-32-8-3-4-9-34(32)28-38)51-26-24-50(25-27-51)31-35-10-5-6-11-40(35)33-12-15-36(46)16-13-33/h3-6,8-21,28-30,47H,7,22-27,31H2,1-2H3,(H,48,53)
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3.27n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178659
PNG
(US9125913, 225)
Show SMILES OC1CCC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(CC4)C4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3ccc4[nH]ccc4c3)c2)C1)c1ccc(Cl)cc1
Show InChI InChI=1/C48H54ClN7O8S/c49-35-3-1-32(2-4-35)42-10-6-39(57)27-34(42)31-53-21-23-55(24-22-53)38-5-9-43(47(29-38)64-40-7-11-44-33(28-40)13-18-50-44)48(58)52-65(61,62)41-8-12-45(46(30-41)56(59)60)51-36-14-19-54(20-15-36)37-16-25-63-26-17-37/h1-5,7-9,11-13,18,28-30,36-37,39,50-51,57H,6,10,14-17,19-27,31H2,(H,52,58)
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3.48n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178639
PNG
(US9125913, 205)
Show SMILES CN(C)CCOc1cccc(c1CN1CCN(CC1)c1ccc(C(=O)NS(=O)(=O)c2ccc(NC3CCN(C)CC3)c(c2)[N+]([O-])=O)c(Oc2cccc3[nH]ccc23)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C48H53ClN8O7S/c1-53(2)28-29-63-45-8-4-6-38(33-10-12-34(49)13-11-33)41(45)32-55-24-26-56(27-25-55)36-14-16-40(47(30-36)64-46-9-5-7-42-39(46)18-21-50-42)48(58)52-65(61,62)37-15-17-43(44(31-37)57(59)60)51-35-19-22-54(3)23-20-35/h4-18,21,30-31,35,50-51H,19-20,22-29,32H2,1-3H3,(H,52,58)
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3.57n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178879
PNG
(US9125913, 451)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(CC4)C4CC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C47H53ClN8O6S/c1-47(2)19-16-32(39(28-47)31-6-8-33(48)9-7-31)29-53-22-24-55(25-23-53)36-12-14-38(44(26-36)62-43-5-3-4-41-45(43)50-30-49-41)46(57)52-63(60,61)37-13-15-40(42(27-37)56(58)59)51-34-17-20-54(21-18-34)35-10-11-35/h3-9,12-15,26-27,30,34-35,51H,10-11,16-25,28-29H2,1-2H3,(H,49,50)(H,52,57)
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3.60n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178881
PNG
(US9125913, 453)
Show SMILES CN1CCN(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cccc2[nH]cnc12)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C44H50ClN9O6S/c1-44(2)16-15-31(36(27-44)30-7-9-32(45)10-8-30)28-51-19-21-52(22-20-51)33-11-13-35(41(25-33)60-40-6-4-5-38-42(40)47-29-46-38)43(55)49-61(58,59)34-12-14-37(39(26-34)54(56)57)48-53-23-17-50(3)18-24-53/h4-14,25-26,29,48H,15-24,27-28H2,1-3H3,(H,46,47)(H,49,55)
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3.63n/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)

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=1/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178607
PNG
(US9125913, 170)
Show SMILES CN(C)CCCNc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C46H52ClF3N6O6S2/c1-45(2)18-16-33(39(29-45)31-6-8-34(47)9-7-31)30-55-22-24-56(25-23-55)35-10-13-38(42(27-35)62-36-11-14-40-32(26-36)17-20-52-40)44(57)53-64(60,61)37-12-15-41(51-19-5-21-54(3)4)43(28-37)63(58,59)46(48,49)50/h6-15,17,20,26-28,51-52H,5,16,18-19,21-25,29-30H2,1-4H3,(H,53,57)
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3.80n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178500
PNG
(US9125913, 42)
Show SMILES CN(C)CCCNc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cccc2cnccc12)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C44H44ClN7O6S/c1-49(2)22-6-20-47-40-18-16-36(28-41(40)52(54)55)59(56,57)48-44(53)39-17-15-35(27-43(39)58-42-10-5-8-32-29-46-21-19-38(32)42)51-25-23-50(24-26-51)30-33-7-3-4-9-37(33)31-11-13-34(45)14-12-31/h3-5,7-19,21,27-29,47H,6,20,22-26,30H2,1-2H3,(H,48,53)
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3.84n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178845
PNG
(US9125913, 417)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(CC4)C4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C49H57ClN8O7S/c1-49(2)19-14-34(41(30-49)33-6-8-35(50)9-7-33)31-55-22-24-57(25-23-55)38-10-12-40(46(28-38)65-45-5-3-4-43-47(45)52-32-51-43)48(59)54-66(62,63)39-11-13-42(44(29-39)58(60)61)53-36-15-20-56(21-16-36)37-17-26-64-27-18-37/h3-13,28-29,32,36-37,53H,14-27,30-31H2,1-2H3,(H,51,52)(H,54,59)
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3.99n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178853
PNG
(US9125913, 425)
Show SMILES CN(C)CC(=O)N1CCO[C@H](COc2ncc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cccc3[nH]ncc23)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)C1
Show InChI InChI=1S/C47H54Cl2N8O7S/c1-47(2)15-14-32(38(24-47)31-8-10-33(48)11-9-31)27-55-16-18-56(19-17-55)34-12-13-37(43(22-34)64-42-7-5-6-41-39(42)26-51-52-41)45(59)53-65(60,61)36-23-40(49)46(50-25-36)63-30-35-28-57(20-21-62-35)44(58)29-54(3)4/h5-13,22-23,25-26,35H,14-21,24,27-30H2,1-4H3,(H,51,52)(H,53,59)/t35-/m0/s1
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4.00n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178691
PNG
(US9125913, 258)
Show SMILES CC(N1CCN(CC1)c1ccc(C(=O)NS(=O)(=O)c2ccc(NC3CCN(CC3)C3CCOCC3)c(c2)[N+]([O-])=O)c(Oc2ccc3[nH]ccc3c2)c1)C1=C(CC(C)(C)CC1)c1ccc(Cl)cc1
Show InChI InChI=1/C51H60ClN7O7S/c1-34(43-14-20-51(2,3)33-45(43)35-4-6-37(52)7-5-35)56-24-26-58(27-25-56)40-8-11-44(49(31-40)66-41-9-12-46-36(30-41)15-21-53-46)50(60)55-67(63,64)42-10-13-47(48(32-42)59(61)62)54-38-16-22-57(23-17-38)39-18-28-65-29-19-39/h4-13,15,21,30-32,34,38-39,53-54H,14,16-20,22-29,33H2,1-3H3,(H,55,60)
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4.08n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178830
PNG
(US9125913, 402)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCC(CC4)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C49H57ClN8O7S/c1-49(2)19-18-34(41(30-49)33-6-8-35(50)9-7-33)32-55-20-22-56(23-21-55)38-14-16-40(47(28-38)65-46-5-3-4-43-42(46)31-51-53-43)48(59)54-66(62,63)39-15-17-44(45(29-39)58(60)61)52-36-10-12-37(13-11-36)57-24-26-64-27-25-57/h3-9,14-17,28-29,31,36-37,52H,10-13,18-27,30,32H2,1-2H3,(H,51,53)(H,54,59)
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4.15n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178637
PNG
(US9125913, 203)
Show SMILES CCN(CC)C1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cccc2[nH]ccc12)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C50H60ClN7O6S/c1-5-56(6-2)38-16-14-37(15-17-38)53-45-21-19-40(31-46(45)58(60)61)65(62,63)54-49(59)42-20-18-39(30-48(42)64-47-9-7-8-44-41(47)23-25-52-44)57-28-26-55(27-29-57)33-35-22-24-50(3,4)32-43(35)34-10-12-36(51)13-11-34/h7-13,18-21,23,25,30-31,37-38,52-53H,5-6,14-17,22,24,26-29,32-33H2,1-4H3,(H,54,59)
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4.30n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178854
PNG
(US9125913, 426)
Show SMILES CN(C)CC(=O)N1CCO[C@@H](COc2ncc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cccc3[nH]ncc23)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)C1
Show InChI InChI=1S/C47H54Cl2N8O7S/c1-47(2)15-14-32(38(24-47)31-8-10-33(48)11-9-31)27-55-16-18-56(19-17-55)34-12-13-37(43(22-34)64-42-7-5-6-41-39(42)26-51-52-41)45(59)53-65(60,61)36-23-40(49)46(50-25-36)63-30-35-28-57(20-21-62-35)44(58)29-54(3)4/h5-13,22-23,25-26,35H,14-21,24,27-30H2,1-4H3,(H,51,52)(H,53,59)/t35-/m1/s1
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4.31n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178534
PNG
(US9125913, 88)
Show SMILES CN1CCC(CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2ccccc2)N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)CC1
Show InChI InChI=1S/C43H45ClN6O6S/c1-47-21-19-31(20-22-47)29-45-40-18-16-37(28-41(40)50(52)53)57(54,55)46-43(51)39-17-15-35(27-42(39)56-36-8-3-2-4-9-36)49-25-23-48(24-26-49)30-33-7-5-6-10-38(33)32-11-13-34(44)14-12-32/h2-18,27-28,31,45H,19-26,29-30H2,1H3,(H,46,51)
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4.64n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178511
PNG
(US9125913, 57)
Show SMILES CN(C)CCCNc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cccc2[nH]ccc12)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C45H52ClN7O6S/c1-45(2)19-17-32(38(29-45)31-9-11-33(46)12-10-31)30-51-23-25-52(26-24-51)34-13-15-37(43(27-34)59-42-8-5-7-39-36(42)18-21-48-39)44(54)49-60(57,58)35-14-16-40(41(28-35)53(55)56)47-20-6-22-50(3)4/h5,7-16,18,21,27-28,47-48H,6,17,19-20,22-26,29-30H2,1-4H3,(H,49,54)
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4.67n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178632
PNG
(US9125913, 197)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(CCCO)CC4)c(c3)[N+]([O-])=O)c(Oc3ccc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C48H56ClN7O7S/c1-48(2)18-14-35(42(31-48)33-4-6-36(49)7-5-33)32-54-23-25-55(26-24-54)38-8-11-41(46(29-38)63-39-9-12-43-34(28-39)15-19-50-43)47(58)52-64(61,62)40-10-13-44(45(30-40)56(59)60)51-37-16-21-53(22-17-37)20-3-27-57/h4-13,15,19,28-30,37,50-51,57H,3,14,16-18,20-27,31-32H2,1-2H3,(H,52,58)
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4.84n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178507
PNG
(US9125913, 53)
Show SMILES CN(C)CCCNc1ccc(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/C45H52ClN7O6S/c1-45(2)18-16-33(39(29-45)31-6-8-34(46)9-7-31)30-51-22-24-52(25-23-51)35-10-13-38(43(27-35)59-36-11-14-40-32(26-36)17-20-48-40)44(54)49-60(57,58)37-12-15-41(42(28-37)53(55)56)47-19-5-21-50(3)4/h6-15,17,20,26-28,47-48H,5,16,18-19,21-25,29-30H2,1-4H3,(H,49,54)
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4.84n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178551
PNG
(US9125913, 105)
Show SMILES CN1CCC(CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cccc3[nH]ccc23)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1
Show InChI InChI=1S/C47H54ClN7O6S/c1-47(2)19-15-34(40(29-47)33-7-9-35(48)10-8-33)31-53-23-25-54(26-24-53)36-11-13-39(45(27-36)61-44-6-4-5-41-38(44)16-20-49-41)46(56)51-62(59,60)37-12-14-42(43(28-37)55(57)58)50-30-32-17-21-52(3)22-18-32/h4-14,16,20,27-28,32,49-50H,15,17-19,21-26,29-31H2,1-3H3,(H,51,56)
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5.02n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178636
PNG
(US9125913, 202)
Show SMILES CN(C)C1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cccc2[nH]ccc12)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C48H56ClN7O6S/c1-48(2)22-20-33(41(30-48)32-8-10-34(49)11-9-32)31-54-24-26-55(27-25-54)37-16-18-40(46(28-37)62-45-7-5-6-42-39(45)21-23-50-42)47(57)52-63(60,61)38-17-19-43(44(29-38)56(58)59)51-35-12-14-36(15-13-35)53(3)4/h5-11,16-19,21,23,28-29,35-36,50-51H,12-15,20,22,24-27,30-31H2,1-4H3,(H,52,57)
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5.07n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178579
PNG
(US9125913, 138)
Show SMILES [O-][N+](=O)c1cc(ccc1NCC1CCOCC1)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccccc1)N1CCN(Cc2cc(OCCN3CCCC3)ccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C48H53ClN6O8S/c49-38-10-8-36(9-11-38)43-16-13-41(62-29-26-52-20-4-5-21-52)30-37(43)34-53-22-24-54(25-23-53)39-12-15-44(47(31-39)63-40-6-2-1-3-7-40)48(56)51-64(59,60)42-14-17-45(46(32-42)55(57)58)50-33-35-18-27-61-28-19-35/h1-3,6-17,30-32,35,50H,4-5,18-29,33-34H2,(H,51,56)
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5.17n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178634
PNG
(US9125913, 199)
Show SMILES CN(C)CCOc1cccc(c1CN1CCN(CC1)c1ccc(C(=O)NS(=O)(=O)c2ccc(NC3CCN(CC3)C3CCOCC3)c(c2)[N+]([O-])=O)c(Oc2cccc3[nH]ccc23)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C52H59ClN8O8S/c1-57(2)29-32-68-49-7-3-5-42(36-9-11-37(53)12-10-36)45(49)35-58-25-27-60(28-26-58)40-13-15-44(51(33-40)69-50-8-4-6-46-43(50)17-22-54-46)52(62)56-70(65,66)41-14-16-47(48(34-41)61(63)64)55-38-18-23-59(24-19-38)39-20-30-67-31-21-39/h3-17,22,33-34,38-39,54-55H,18-21,23-32,35H2,1-2H3,(H,56,62)
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5.23n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178595
PNG
(US9125913, 154)
Show SMILES CN(C)CCCNc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccccc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C41H43ClN6O6S/c1-45(2)22-8-21-43-38-20-18-35(28-39(38)48(50)51)55(52,53)44-41(49)37-19-17-33(27-40(37)54-34-10-4-3-5-11-34)47-25-23-46(24-26-47)29-31-9-6-7-12-36(31)30-13-15-32(42)16-14-30/h3-7,9-20,27-28,43H,8,21-26,29H2,1-2H3,(H,44,49)
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5.38n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178783
PNG
(US9125913, 354)
Show SMILES CN1CCC(COc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2ccc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1
Show InChI InChI=1S/C47H53ClN6O7S/c1-47(2)18-14-35(41(29-47)33-4-6-36(48)7-5-33)30-52-22-24-53(25-23-52)37-8-11-40(45(27-37)61-38-9-12-42-34(26-38)15-19-49-42)46(55)50-62(58,59)39-10-13-44(43(28-39)54(56)57)60-31-32-16-20-51(3)21-17-32/h4-13,15,19,26-28,32,49H,14,16-18,20-25,29-31H2,1-3H3,(H,50,55)
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5.41n/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)

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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178545
PNG
(US9125913, 99)
Show SMILES CN1CCN(CCCNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cccc3[nH]ccc23)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1
Show InChI InChI=1S/C48H57ClN8O6S/c1-48(2)18-16-35(41(32-48)34-8-10-36(49)11-9-34)33-55-26-28-56(29-27-55)37-12-14-40(46(30-37)63-45-7-4-6-42-39(45)17-20-51-42)47(58)52-64(61,62)38-13-15-43(44(31-38)57(59)60)50-19-5-21-54-24-22-53(3)23-25-54/h4,6-15,17,20,30-31,50-51H,5,16,18-19,21-29,32-33H2,1-3H3,(H,52,58)
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5.53n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178645
PNG
(US9125913, 211)
Show SMILES CN1CCC(O)(CCNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2ccc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1
Show InChI InChI=1S/C48H56ClN7O7S/c1-47(2)16-14-35(41(31-47)33-4-6-36(49)7-5-33)32-54-24-26-55(27-25-54)37-8-11-40(45(29-37)63-38-9-12-42-34(28-38)15-20-50-42)46(57)52-64(61,62)39-10-13-43(44(30-39)56(59)60)51-21-17-48(58)18-22-53(3)23-19-48/h4-13,15,20,28-30,50-51,58H,14,16-19,21-27,31-32H2,1-3H3,(H,52,57)
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5.61n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178880
PNG
(US9125913, 452)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCC(CC4)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C49H57ClN8O7S/c1-49(2)19-18-34(41(30-49)33-6-8-35(50)9-7-33)31-55-20-22-56(23-21-55)38-14-16-40(46(28-38)65-45-5-3-4-43-47(45)52-32-51-43)48(59)54-66(62,63)39-15-17-42(44(29-39)58(60)61)53-36-10-12-37(13-11-36)57-24-26-64-27-25-57/h3-9,14-17,28-29,32,36-37,53H,10-13,18-27,30-31H2,1-2H3,(H,51,52)(H,54,59)
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6.00n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178597
PNG
(US9125913, 156)
Show SMILES CN(C)CCCCNc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccccc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C42H45ClN6O6S/c1-46(2)23-9-8-22-44-39-21-19-36(29-40(39)49(51)52)56(53,54)45-42(50)38-20-18-34(28-41(38)55-35-11-4-3-5-12-35)48-26-24-47(25-27-48)30-32-10-6-7-13-37(32)31-14-16-33(43)17-15-31/h3-7,10-21,28-29,44H,8-9,22-27,30H2,1-2H3,(H,45,50)
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6.16n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178576
PNG
(US9125913, 135)
Show SMILES CN(C)CCOc1ccc(c(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCN4CCCC4)c(c3)[N+]([O-])=O)c(Oc3ccc4[nH]ccc4c3)c2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C49H55ClN8O7S/c1-54(2)28-29-64-40-11-15-43(35-6-8-38(50)9-7-35)37(31-40)34-56-24-26-57(27-25-56)39-10-14-44(48(32-39)65-41-12-16-45-36(30-41)18-20-52-45)49(59)53-66(62,63)42-13-17-46(47(33-42)58(60)61)51-19-5-23-55-21-3-4-22-55/h6-18,20,30-33,51-52H,3-5,19,21-29,34H2,1-2H3,(H,53,59)
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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US Patent
6.24n/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)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178864
PNG
(US9125913, 436)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(CC4)C4CC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C47H53ClN8O6S/c1-47(2)19-16-32(39(28-47)31-6-8-33(48)9-7-31)30-53-22-24-55(25-23-53)36-12-14-38(45(26-36)62-44-5-3-4-41-40(44)29-49-51-41)46(57)52-63(60,61)37-13-15-42(43(27-37)56(58)59)50-34-17-20-54(21-18-34)35-10-11-35/h3-9,12-15,26-27,29,34-35,50H,10-11,16-25,28,30H2,1-2H3,(H,49,51)(H,52,57)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
US Patent
6.5n/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)

More data for this
Ligand-Target Pair
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