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Compile Data Set for Download or QSAR

Found 1333 hits with Last Name = 'petros' and Initial = 'am'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Apoptosis regulator Bcl-2


(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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0.00100n/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))
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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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))
BDBM178843
PNG
(US9125913, 415)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CN(CC(F)F)CCO4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H51ClF2N8O7S/c1-46(2)15-14-31(37(24-46)30-6-8-32(47)9-7-30)26-54-16-18-56(19-17-54)33-10-12-36(42(22-33)64-41-5-3-4-39-44(41)52-29-51-39)45(58)53-65(61,62)35-11-13-38(40(23-35)57(59)60)50-25-34-27-55(20-21-63-34)28-43(48)49/h3-13,22-23,29,34,43,50H,14-21,24-28H2,1-2H3,(H,51,52)(H,53,58)
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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))
BDBM178836
PNG
(US9125913, 408)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H48ClFN6O8S/c1-44(2)15-14-31(36(26-44)30-6-8-32(46)9-7-30)27-51-18-20-52(21-19-51)33-10-12-35(41(24-33)61-40-5-3-4-37-42(40)49-29-48-37)43(54)50-62(57,58)34-11-13-39(38(25-34)53(55)56)60-28-45(47)16-22-59-23-17-45/h3-13,24-25,29H,14-23,26-28H2,1-2H3,(H,48,49)(H,50,54)
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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))
BDBM178566
PNG
(US9125913, 125)
Show SMILES CN(C)CCOc1ccc(c(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]ccc34)c2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C48H52ClN7O8S/c1-53(2)24-27-63-38-11-14-40(34-6-8-36(49)9-7-34)35(28-38)32-54-20-22-55(23-21-54)37-10-13-42(47(29-37)64-46-5-3-4-43-41(46)16-19-50-43)48(57)52-65(60,61)39-12-15-44(45(30-39)56(58)59)51-31-33-17-25-62-26-18-33/h3-16,19,28-30,33,50-51H,17-18,20-27,31-32H2,1-2H3,(H,52,57)
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0.00300n/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))
BDBM178856
PNG
(US9125913, 428)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@@H]4CCN(CC#N)C4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H48ClN9O6S/c1-45(2)16-14-31(37(26-45)30-6-8-32(46)9-7-30)27-53-20-22-54(23-21-53)34-10-12-36(42(24-34)61-41-5-3-4-39-43(41)49-29-48-39)44(56)51-62(59,60)35-11-13-38(40(25-35)55(57)58)50-33-15-18-52(28-33)19-17-47/h3-13,24-25,29,33,50H,14-16,18-23,26-28H2,1-2H3,(H,48,49)(H,51,56)/t33-/m1/s1
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0.00300n/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))
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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0.00300n/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))
BDBM178839
PNG
(US9125913, 411)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CN(CCO4)C4CC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C47H53ClN8O7S/c1-47(2)17-16-32(39(26-47)31-6-8-33(48)9-7-31)29-53-18-20-54(21-19-53)35-12-14-38(45(24-35)63-44-5-3-4-41-40(44)28-50-51-41)46(57)52-64(60,61)37-13-15-42(43(25-37)56(58)59)49-27-36-30-55(22-23-62-36)34-10-11-34/h3-9,12-15,24-25,28,34,36,49H,10-11,16-23,26-27,29-30H2,1-2H3,(H,50,51)(H,52,57)
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0.00300n/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))
BDBM178831
PNG
(US9125913, 403)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)17-14-32(37(26-45)31-6-8-33(46)9-7-31)28-51-18-20-52(21-19-51)34-10-12-36(42(24-34)60-41-5-3-4-39-43(41)49-29-48-39)44(54)50-61(57,58)35-11-13-38(40(25-35)53(55)56)47-27-30-15-22-59-23-16-30/h3-13,24-25,29-30,47H,14-23,26-28H2,1-2H3,(H,48,49)(H,50,54)
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0.00300n/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))
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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0.00400n/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))
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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0.00400n/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))
BDBM178876
PNG
(US9125913, 448)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NC4CCN(CC4)C4CC4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H52Cl2N8O4S/c1-46(2)17-14-31(38(26-46)30-6-8-32(47)9-7-30)29-54-20-22-56(23-21-54)35-12-13-37(43(24-35)60-42-5-3-4-41-39(42)28-50-52-41)45(57)53-61(58,59)36-25-40(48)44(49-27-36)51-33-15-18-55(19-16-33)34-10-11-34/h3-9,12-13,24-25,27-28,33-34H,10-11,14-23,26,29H2,1-2H3,(H,49,51)(H,50,52)(H,53,57)
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0.00500n/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))
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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0.00500n/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))
BDBM178793
PNG
(US9125913, 364)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(Br)c3)c(Oc3cccc4[nH]ccc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H49BrClN5O6S/c1-45(2)16-12-32(38(26-45)31-6-8-33(47)9-7-31)28-51-18-20-52(21-19-51)34-10-11-37(42(24-34)58-41-5-3-4-40-36(41)13-17-48-40)43(53)50-59(54,55)35-25-39(46)44(49-27-35)57-29-30-14-22-56-23-15-30/h3-11,13,17,24-25,27,30,48H,12,14-16,18-23,26,28-29H2,1-2H3,(H,50,53)
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0.00600n/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))
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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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))
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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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))
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))
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)
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0.00800n/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))
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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0.00900n/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))
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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0.00900n/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))
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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0.00900n/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))
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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<0.0100n/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))
BDBM60825
PNG
(US9174982, 343)
Show SMILES C[C@]1(O)C[C@@H]2C[C@@H]1CC2CONc1ncc(cc1Cl)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C47H53Cl2N7O6S/c1-46(2)12-10-31(40(24-46)29-4-6-35(48)7-5-29)27-55-14-16-56(17-15-55)36-8-9-39(42(21-36)62-37-20-30-11-13-50-43(30)51-25-37)45(57)54-63(59,60)38-22-41(49)44(52-26-38)53-61-28-33-19-34-18-32(33)23-47(34,3)58/h4-9,11,13,20-22,25-26,32-34,58H,10,12,14-19,23-24,27-28H2,1-3H3,(H,50,51)(H,52,53)(H,54,57)/t32-,33?,34+,47-/m0/s1
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(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
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030752
PNG
(CHEMBL3342333)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1F
Show InChI InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-9-23-14-15-24(20-27(23)36)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-22-8-5-10-25(26(22)21-41)32(42)39-34-37-28-11-3-4-12-29(28)46-34/h3-5,8,10-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
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0.0100n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030754
PNG
(CHEMBL3342332)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)c(F)c1
Show InChI InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030757
PNG
(CHEMBL3342196)
Show SMILES CN1CCN(CCCNc2ncnc3n(ncc23)-c2ccc(OCCCc3sc(nc3C(O)=O)N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)cc2)CC1
Show InChI InChI=1S/C43H45N11O4S2/c1-51-20-22-52(23-21-51)18-6-17-44-38-32-25-47-54(39(32)46-27-45-38)29-12-14-30(15-13-29)58-24-5-11-36-37(41(56)57)49-43(60-36)53-19-16-28-7-4-8-31(33(28)26-53)40(55)50-42-48-34-9-2-3-10-35(34)59-42/h2-4,7-10,12-15,25,27H,5-6,11,16-24,26H2,1H3,(H,56,57)(H,44,45,46)(H,48,50,55)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030758
PNG
(CHEMBL3342195)
Show SMILES CN(C)CCCNc1ncnc2n(ncc12)-c1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1
Show InChI InChI=1S/C40H40N10O4S2/c1-48(2)19-7-18-41-35-29-22-44-50(36(29)43-24-42-35)26-13-15-27(16-14-26)54-21-6-12-33-34(38(52)53)46-40(56-33)49-20-17-25-8-5-9-28(30(25)23-49)37(51)47-39-45-31-10-3-4-11-32(31)55-39/h3-5,8-11,13-16,22,24H,6-7,12,17-21,23H2,1-2H3,(H,52,53)(H,41,42,43)(H,45,47,51)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030759
PNG
(CHEMBL3342194)
Show SMILES OC(=O)c1nc(sc1CCCOc1ccc(cc1)-n1cccn1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C33H28N6O4S2/c40-30(37-32-35-26-8-1-2-9-27(26)44-32)24-7-3-6-21-15-18-38(20-25(21)24)33-36-29(31(41)42)28(45-33)10-4-19-43-23-13-11-22(12-14-23)39-17-5-16-34-39/h1-3,5-9,11-14,16-17H,4,10,15,18-20H2,(H,41,42)(H,35,37,40)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178828
PNG
(US9125913, 400)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)17-14-32(37(26-45)31-6-8-33(46)9-7-31)29-51-18-20-52(21-19-51)34-10-12-36(43(24-34)60-42-5-3-4-39-38(42)28-48-49-39)44(54)50-61(57,58)35-11-13-40(41(25-35)53(55)56)47-27-30-15-22-59-23-16-30/h3-13,24-25,28,30,47H,14-23,26-27,29H2,1-2H3,(H,48,49)(H,50,54)
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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


(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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<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


(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=1S/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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<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))
BDBM60822
PNG
(US9174982, 224)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(C4)C4COC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H51ClN8O7S/c1-46(2)14-11-32(40(24-46)30-3-5-33(47)6-4-30)26-52-17-19-53(20-18-52)35-7-9-39(43(22-35)62-37-21-31-12-15-48-44(31)49-25-37)45(56)51-63(59,60)38-8-10-41(42(23-38)55(57)58)50-34-13-16-54(27-34)36-28-61-29-36/h3-10,12,15,21-23,25,34,36,50H,11,13-14,16-20,24,26-29H2,1-2H3,(H,48,49)(H,51,56)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(Homo sapiens (Human))
BDBM60820
PNG
(US9174982, 213)
Show SMILES COCCOCCN1CCOC(CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)C1
Show InChI InChI=1S/C49H59ClN8O9S/c1-49(2)14-12-36(43(29-49)34-4-6-37(50)7-5-34)32-55-16-18-57(19-17-55)38-8-10-42(46(27-38)67-39-26-35-13-15-51-47(35)53-30-39)48(59)54-68(62,63)41-9-11-44(45(28-41)58(60)61)52-31-40-33-56(21-23-66-40)20-22-65-25-24-64-3/h4-11,13,15,26-28,30,40,52H,12,14,16-25,29,31-33H2,1-3H3,(H,51,53)(H,54,59)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


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



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


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



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


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



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


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



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(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=1S/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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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


(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=1S/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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<0.0100n/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


(Mus musculus (Mouse))
BDBM178647
PNG
(US9125913, 213)
Show SMILES OCCOc1ccc(c(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]ccc34)c2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C46H47ClN6O9S/c47-34-6-4-32(5-7-34)38-12-9-36(61-25-22-54)26-33(38)30-51-18-20-52(21-19-51)35-8-11-40(45(27-35)62-44-3-1-2-41-39(44)14-17-48-41)46(55)50-63(58,59)37-10-13-42(43(28-37)53(56)57)49-29-31-15-23-60-24-16-31/h1-14,17,26-28,31,48-49,54H,15-16,18-25,29-30H2,(H,50,55)
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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


(Mus musculus (Mouse))
BDBM178623
PNG
(US9125913, 186)
Show SMILES CN1CCC(O)(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/C47H54ClN7O7S/c1-46(2)17-15-33(39(29-46)32-7-9-34(48)10-8-32)30-53-23-25-54(26-24-53)35-11-13-38(44(27-35)62-43-6-4-5-40-37(43)16-20-49-40)45(56)51-63(60,61)36-12-14-41(42(28-36)55(58)59)50-31-47(57)18-21-52(3)22-19-47/h4-14,16,20,27-28,49-50,57H,15,17-19,21-26,29-31H2,1-3H3,(H,51,56)
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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


(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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<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


(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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<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


(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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<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


(Mus musculus (Mouse))
BDBM178837
PNG
(US9125913, 409)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4(F)CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H49ClFN7O7S/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)61-41-5-3-4-38-37(41)27-49-50-38)43(55)51-62(58,59)34-11-13-39(40(25-34)54(56)57)48-29-45(47)16-22-60-23-17-45/h3-13,24-25,27,48H,14-23,26,28-29H2,1-2H3,(H,49,50)(H,51,55)
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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


(Mus musculus (Mouse))
BDBM178851
PNG
(US9125913, 423)
Show SMILES CN(C)CC(=O)N1CCO[C@H](COc2ncc(cc2Cl)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/C47H54Cl2N8O7S/c1-47(2)15-14-32(38(24-47)31-8-10-33(48)11-9-31)26-55-16-18-56(19-17-55)34-12-13-37(42(22-34)64-41-7-5-6-40-44(41)52-30-51-40)45(59)53-65(60,61)36-23-39(49)46(50-25-36)63-29-35-27-57(20-21-62-35)43(58)28-54(3)4/h5-13,22-23,25,30,35H,14-21,24,26-29H2,1-4H3,(H,51,52)(H,53,59)/t35-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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US Patent
<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(Mus musculus (Mouse))
BDBM178852
PNG
(US9125913, 424)
Show SMILES CN(C)CC(=O)N1CCO[C@@H](COc2ncc(cc2Cl)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/C47H54Cl2N8O7S/c1-47(2)15-14-32(38(24-47)31-8-10-33(48)11-9-31)26-55-16-18-56(19-17-55)34-12-13-37(42(22-34)64-41-7-5-6-40-44(41)52-30-51-40)45(59)53-65(60,61)36-23-39(49)46(50-25-36)63-29-35-27-57(20-21-62-35)43(58)28-54(3)4/h5-13,22-23,25,30,35H,14-21,24,26-29H2,1-4H3,(H,51,52)(H,53,59)/t35-/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(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
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


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


(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
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


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


US Patent US9125913 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93PP
More data for this
Ligand-Target Pair
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