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Patent code US9403822

Compile Data Set for Download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
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


(Homo sapiens (human))
BDBM237169
PNG
(US9403822, 2)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cn(COP(O)(O)=O)c4nccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H53ClN7O11PS/c1-46(2)15-11-34(40(26-46)32-3-5-35(47)6-4-32)28-51-17-19-52(20-18-51)36-7-9-39(43(24-36)65-37-23-33-12-16-48-44(33)53(29-37)30-64-66(58,59)60)45(55)50-67(61,62)38-8-10-41(42(25-38)54(56)57)49-27-31-13-21-63-22-14-31/h3-10,12,16,23-25,29,31,49H,11,13-15,17-22,26-28,30H2,1-2H3,(H,50,55)(H2,58,59,60)
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US Patent
<0.0100n/an/an/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM237172
PNG
(US9403822, 5)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OC[C@H]4CC[C@@H](CC4)OP(O)(O)=O)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H52ClN6O11PS/c1-46(2)17-15-33(40(26-46)31-5-7-34(47)8-6-31)28-51-19-21-52(22-20-51)35-9-13-39(43(24-35)63-37-23-32-16-18-48-44(32)49-27-37)45(54)50-66(60,61)38-12-14-42(41(25-38)53(55)56)62-29-30-3-10-36(11-4-30)64-65(57,58)59/h5-9,12-14,16,18,23-25,27,30,36H,3-4,10-11,15,17,19-22,26,28-29H2,1-2H3,(H,48,49)(H,50,54)(H2,57,58,59)/t30-,36-
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US Patent
<0.0100n/an/an/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM237171
PNG
(US9403822, 4)
Show SMILES CC(C)(CNc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1)COP(O)(O)=O
Show InChI InChI=1S/C44H51ClN7O10PS/c1-43(2)15-13-31(37(24-43)29-5-7-32(45)8-6-29)26-50-17-19-51(20-18-50)33-9-11-36(40(22-33)62-34-21-30-14-16-46-41(30)47-25-34)42(53)49-64(59,60)35-10-12-38(39(23-35)52(54)55)48-27-44(3,4)28-61-63(56,57)58/h5-12,14,16,21-23,25,48H,13,15,17-20,24,26-28H2,1-4H3,(H,46,47)(H,49,53)(H2,56,57,58)
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US Patent
<0.0100n/an/an/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM237170
PNG
(US9403822, 3)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cn(COP(O)(O)=O)c4nccc4c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H51ClFN6O12PS/c1-45(2)13-11-33(39(26-45)31-3-5-34(47)6-4-31)27-51-17-19-52(20-18-51)35-7-9-38(42(24-35)66-36-23-32-12-16-49-43(32)53(28-36)30-65-67(58,59)60)44(55)50-68(61,62)37-8-10-41(40(25-37)54(56)57)64-29-46(48)14-21-63-22-15-46/h3-10,12,16,23-25,28H,11,13-15,17-22,26-27,29-30H2,1-2H3,(H,50,55)(H2,58,59,60)
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US Patent
<0.0100n/an/an/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM237168
PNG
(US9403822, 1)
Show SMILES CO[C@H]1CC[C@H](CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cn(COP(O)(O)=O)c3nccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1
Show InChI InChI=1S/C48H57ClN7O11PS/c1-48(2)18-16-35(42(27-48)33-6-8-36(49)9-7-33)29-53-20-22-54(23-21-53)37-10-14-41(45(25-37)67-39-24-34-17-19-50-46(34)55(30-39)31-66-68(60,61)62)47(57)52-69(63,64)40-13-15-43(44(26-40)56(58)59)51-28-32-4-11-38(65-3)12-5-32/h6-10,13-15,17,19,24-26,30,32,38,51H,4-5,11-12,16,18,20-23,27-29,31H2,1-3H3,(H,52,57)(H2,60,61,62)/t32-,38-
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US Patent
<0.0100n/an/an/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%