Found 3289 hits of ki for UniProtKB: P10415 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kcal/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM144940
(US8952157, 122 | US9303025, 122)Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccccc1F)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1 |t:46| Show InChI InChI=1S/C44H50ClFN6O6S/c1-44(2)19-16-31(37(28-44)30-8-10-32(45)11-9-30)29-50-22-24-51(25-23-50)34-12-14-36(42(26-34)58-41-7-5-4-6-38(41)46)43(53)48-59(56,57)35-13-15-39(40(27-35)52(54)55)47-33-17-20-49(3)21-18-33/h4-15,26-27,33,47H,16-25,28-29H2,1-3H3,(H,48,53) | PDB
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| PC cid
PC sid
UniChem
Similars
| US Patent
| <0.00100 | <-16.4 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US8952157 (2015)
BindingDB Entry DOI: 10.7270/Q2QN65G9 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356990
(4-(4-{[2-(4-chlorophenyl)-5-methoxy-5-methylcycloh...)Show SMILES COC1(C)CCC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@H]4CC[C@@](C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)C1)c1ccc(Cl)cc1 |wU:34.36,31.31,wD:34.35,t:6,(3.79,9.73,;3.02,11.06,;1.48,11.06,;2.25,9.73,;1.48,12.6,;.15,13.37,;-1.18,12.6,;-1.18,11.06,;-2.52,10.29,;-2.52,8.75,;-3.85,7.98,;-3.85,6.44,;-2.52,5.67,;-1.18,6.44,;-1.18,7.98,;-2.52,4.13,;-3.85,3.36,;-3.85,1.82,;-2.52,1.05,;-2.52,-.49,;-3.85,-1.26,;-1.18,-1.26,;-1.18,-2.8,;-2.72,-2.8,;.36,-2.8,;-1.18,-4.34,;-2.52,-5.11,;-2.52,-6.65,;-1.18,-7.42,;-1.18,-8.96,;-2.52,-9.73,;-2.52,-11.27,;-1.18,-12.04,;-1.18,-13.58,;-2.52,-14.35,;-3.29,-15.68,;-1.75,-15.68,;-3.85,-13.58,;-3.85,-12.04,;.15,-6.65,;.15,-5.11,;1.48,-7.42,;2.82,-6.65,;1.48,-8.96,;-1.18,1.82,;.15,1.05,;1.48,1.82,;1.48,3.36,;2.82,4.13,;4.15,3.36,;5.61,3.84,;6.52,2.59,;5.61,1.35,;4.15,1.82,;2.82,1.05,;-1.18,3.36,;.15,10.29,;-2.52,13.37,;-3.85,12.6,;-5.19,13.37,;-5.19,14.91,;-6.52,15.68,;-3.85,15.68,;-2.52,14.91,)| Show InChI InChI=1S/C47H54ClN7O8S/c1-46(57)16-12-31(13-17-46)28-50-41-11-9-38(26-42(41)55(58)59)64(60,61)52-45(56)40-10-8-36(25-43(40)63-37-24-33-15-19-49-44(33)51-29-37)54-22-20-53(21-23-54)30-34-27-47(2,62-3)18-14-39(34)32-4-6-35(48)7-5-32/h4-11,15,19,24-26,29,31,50,57H,12-14,16-18,20-23,27-28,30H2,1-3H3,(H,49,51)(H,52,56)/t31-,46+,47? | PDB
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More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356989
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NC[C@H]4CC[C@](C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:32.33,29.29,wD:32.34,c:59,(2.25,13.94,;1.48,12.6,;3.02,12.6,;1.48,11.06,;.15,10.29,;-1.18,11.06,;-2.52,10.29,;-2.52,8.75,;-3.85,7.98,;-3.85,6.44,;-2.52,5.67,;-1.18,6.44,;-1.18,7.98,;-2.52,4.13,;-3.85,3.36,;-3.85,1.82,;-2.52,1.05,;-2.52,-.49,;-3.85,-1.26,;-1.18,-1.26,;-1.18,-2.8,;-2.72,-2.8,;.36,-2.8,;-1.18,-4.34,;-2.52,-5.11,;-2.52,-6.65,;-1.18,-7.42,;-1.18,-8.96,;-2.52,-9.73,;-2.52,-11.27,;-1.18,-12.04,;-1.18,-13.58,;-2.52,-14.35,;-3.29,-15.68,;-1.75,-15.68,;-3.85,-13.58,;-3.85,-12.04,;.15,-6.65,;.15,-5.11,;1.48,-7.42,;2.82,-6.65,;1.48,-8.96,;-1.18,1.82,;.15,1.05,;1.48,1.82,;1.48,3.36,;2.82,4.13,;4.15,3.36,;5.61,3.84,;6.52,2.59,;5.61,1.35,;4.15,1.82,;2.82,1.05,;-1.18,3.36,;-1.18,12.6,;.15,13.37,;-2.52,13.37,;-3.85,12.6,;-5.19,13.37,;-5.19,14.91,;-6.52,15.68,;-3.85,15.68,;-2.52,14.91,)| Show InChI InChI=1S/C46H53ClN8O7S/c1-45(2)14-12-33(39(25-45)31-4-6-34(47)7-5-31)29-53-18-20-54(21-19-53)35-8-9-38(41(23-35)62-36-22-32-13-17-48-42(32)50-27-36)44(56)52-63(60,61)37-24-40(55(58)59)43(51-28-37)49-26-30-10-15-46(3,57)16-11-30/h4-9,13,17,22-24,27-28,30,57H,10-12,14-16,18-21,25-26,29H2,1-3H3,(H,48,50)(H,49,51)(H,52,56)/t30-,46- | PDB
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More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189800
(US10213433, Compound 374 | US11369599, Compound 37...)Show SMILES COCC1CCC(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)CC1 |t:49,(-10.07,6.16,;-8.53,6.16,;-7.76,4.83,;-6.22,4.83,;-5.45,3.49,;-3.91,3.49,;-3.14,4.83,;-1.6,4.83,;-.83,6.16,;.71,6.16,;1.48,4.83,;3.02,4.83,;3.79,6.16,;3.02,7.49,;1.48,7.49,;.71,8.83,;1.48,10.16,;-.83,8.83,;5.33,6.16,;5.33,7.7,;6.87,6.16,;5.33,4.62,;6.67,3.85,;8,4.62,;6.67,2.31,;8,1.54,;8,,;6.67,-.77,;5.33,,;5.33,1.54,;4,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;;-1.46,-.48,;-2.37,.77,;-1.46,2.02,;,1.54,;1.33,2.31,;6.67,-2.31,;8,-3.08,;8,-4.62,;6.67,-5.39,;6.67,-6.93,;8,-7.7,;8,-9.24,;9.34,-10.01,;10.67,-9.24,;11.49,-10.55,;12.21,-9.29,;10.67,-7.7,;9.34,-6.93,;6.67,-10.01,;6.67,-11.55,;5.33,-12.32,;4,-11.55,;2.67,-12.32,;4,-10.01,;5.33,-9.24,;5.33,-4.62,;5.33,-3.08,;-3.91,6.16,;-5.45,6.16,)| Show InChI InChI=1S/C48H56ClN7O7S/c1-48(2)18-16-36(42(27-48)34-8-10-37(49)11-9-34)30-54-20-22-55(23-21-54)38-12-14-41(45(25-38)63-39-24-35-17-19-50-46(35)52-29-39)47(57)53-64(60,61)40-13-15-43(44(26-40)56(58)59)51-28-32-4-6-33(7-5-32)31-62-3/h8-15,17,19,24-26,29,32-33,51H,4-7,16,18,20-23,27-28,30-31H2,1-3H3,(H,50,52)(H,53,57) | PDB
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More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189799
(US10213433, Compound 373 | US11369599, Compound 37...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(=O)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:58| Show InChI InChI=1S/C44H47ClN8O8S/c1-44(2)13-11-31(37(26-44)29-3-5-32(45)6-4-29)28-50-15-17-51(18-16-50)33-7-9-36(40(24-33)61-34-23-30-12-14-46-41(30)47-27-34)42(54)49-62(58,59)35-8-10-38(39(25-35)53(56)57)48-43(55)52-19-21-60-22-20-52/h3-10,12,14,23-25,27H,11,13,15-22,26,28H2,1-2H3,(H,46,47)(H,48,55)(H,49,54) | PDB
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TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356985
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NC[C@H]4CC[C@@](C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:32.34,29.29,wD:32.33,c:59,(2.25,13.94,;1.48,12.6,;3.02,12.6,;1.48,11.06,;.15,10.29,;-1.18,11.06,;-2.52,10.29,;-2.52,8.75,;-3.85,7.98,;-3.85,6.44,;-2.52,5.67,;-1.18,6.44,;-1.18,7.98,;-2.52,4.13,;-3.85,3.36,;-3.85,1.82,;-2.52,1.05,;-2.52,-.49,;-3.85,-1.26,;-1.18,-1.26,;-1.18,-2.8,;-2.72,-2.8,;.36,-2.8,;-1.18,-4.34,;-2.52,-5.11,;-2.52,-6.65,;-1.18,-7.42,;-1.18,-8.96,;-2.52,-9.73,;-2.52,-11.27,;-1.18,-12.04,;-1.18,-13.58,;-2.52,-14.35,;-3.29,-15.68,;-1.75,-15.68,;-3.85,-13.58,;-3.85,-12.04,;.15,-6.65,;.15,-5.11,;1.48,-7.42,;2.82,-6.65,;1.48,-8.96,;-1.18,1.82,;.15,1.05,;1.48,1.82,;1.48,3.36,;2.82,4.13,;4.15,3.36,;5.61,3.84,;6.52,2.59,;5.61,1.35,;4.15,1.82,;2.82,1.05,;-1.18,3.36,;-1.18,12.6,;.15,13.37,;-2.52,13.37,;-3.85,12.6,;-5.19,13.37,;-5.19,14.91,;-6.52,15.68,;-3.85,15.68,;-2.52,14.91,)| Show InChI InChI=1S/C46H53ClN8O7S/c1-45(2)14-12-33(39(25-45)31-4-6-34(47)7-5-31)29-53-18-20-54(21-19-53)35-8-9-38(41(23-35)62-36-22-32-13-17-48-42(32)50-27-36)44(56)52-63(60,61)37-24-40(55(58)59)43(51-28-37)49-26-30-10-15-46(3,57)16-11-30/h4-9,13,17,22-24,27-28,30,57H,10-12,14-16,18-21,25-26,29H2,1-3H3,(H,48,50)(H,49,51)(H,52,56)/t30-,46+ | PDB
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| | <0.00100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189804
(US10213433, Compound 378 | US11369599, Compound 37...)Show SMILES COC1(C)CCC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)C1)c1ccc(Cl)cc1 |t:6| | PDB
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| <0.00100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189803
(US11369599, Compound 377 | US9174982, 377)Show SMILES COC1(C)CCC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCC(C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)C1)c1ccc(Cl)cc1 |t:6,(7.24,-3.72,;7.96,-5.08,;7.15,-6.39,;8.68,-6.33,;7.15,-7.93,;5.81,-8.7,;4.48,-7.93,;4.48,-6.39,;3.14,-5.62,;3.14,-4.08,;4.48,-3.31,;4.48,-1.77,;3.14,-1,;1.81,-1.77,;1.81,-3.31,;3.14,.54,;4.48,1.31,;4.48,2.85,;3.14,3.62,;3.14,5.16,;4.48,5.93,;1.81,5.93,;1.81,7.47,;1.81,9.01,;3.35,7.47,;.27,7.47,;-.5,6.14,;-2.04,6.14,;-2.81,7.47,;-4.35,7.47,;-5.12,6.14,;-6.66,6.14,;-7.43,4.81,;-8.97,4.81,;-9.74,6.14,;-11.1,5.42,;-11.1,6.86,;-8.97,7.47,;-7.43,7.47,;-2.04,8.81,;-.5,8.81,;-2.81,10.14,;-2.04,11.48,;-4.35,10.14,;1.81,2.85,;.48,3.62,;-.86,2.85,;-.86,1.31,;-2.19,.54,;-3.52,1.31,;-4.99,.84,;-5.89,2.08,;-4.99,3.33,;-3.52,2.85,;-2.19,3.62,;1.81,1.31,;5.81,-5.62,;3.14,-8.7,;3.14,-10.24,;1.81,-11.01,;.48,-10.24,;-.86,-11.01,;.48,-8.7,;1.81,-7.93,)| | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189797
(US11369599, Compound 376 | US9174982, 371 | US9174...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NCC4CCC(C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:59,(8.08,-9.44,;7.26,-8.14,;8.8,-8.19,;7.26,-6.6,;5.93,-5.83,;4.59,-6.6,;3.26,-5.83,;3.26,-4.29,;4.59,-3.52,;4.59,-1.98,;3.26,-1.21,;1.92,-1.98,;1.92,-3.52,;3.26,.33,;4.59,1.1,;4.59,2.64,;3.26,3.41,;3.26,4.95,;4.59,5.72,;1.92,5.72,;1.92,7.26,;1.92,8.8,;3.46,7.26,;.38,7.26,;-.39,5.93,;-1.93,5.93,;-2.7,7.26,;-4.24,7.26,;-5.01,8.59,;-6.55,8.59,;-7.32,7.26,;-8.86,7.26,;-9.63,8.59,;-10.99,7.87,;-10.99,9.32,;-8.86,9.93,;-7.32,9.93,;-1.93,8.59,;-.39,8.59,;-2.7,9.93,;-1.93,11.26,;-4.24,9.93,;1.92,2.64,;.59,3.41,;-.74,2.64,;-.74,1.1,;-2.08,.33,;-3.41,1.1,;-4.87,.63,;-5.78,1.87,;-4.87,3.12,;-3.41,2.64,;-2.08,3.41,;1.92,1.1,;4.59,-8.14,;5.93,-8.91,;3.26,-8.91,;3.26,-10.45,;1.92,-11.22,;.59,-10.45,;-.74,-11.22,;.59,-8.91,;1.92,-8.14,)| Show InChI InChI=1S/C46H53ClN8O7S/c1-45(2)14-12-33(39(25-45)31-4-6-34(47)7-5-31)29-53-18-20-54(21-19-53)35-8-9-38(41(23-35)62-36-22-32-13-17-48-42(32)50-27-36)44(56)52-63(60,61)37-24-40(55(58)59)43(51-28-37)49-26-30-10-15-46(3,57)16-11-30/h4-9,13,17,22-24,27-28,30,57H,10-12,14-16,18-21,25-26,29H2,1-3H3,(H,48,50)(H,49,51)(H,52,56) | PDB
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| <0.00100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189800
(US10213433, Compound 374 | US11369599, Compound 37...)Show SMILES COCC1CCC(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)CC1 |t:49,(-10.07,6.16,;-8.53,6.16,;-7.76,4.83,;-6.22,4.83,;-5.45,3.49,;-3.91,3.49,;-3.14,4.83,;-1.6,4.83,;-.83,6.16,;.71,6.16,;1.48,4.83,;3.02,4.83,;3.79,6.16,;3.02,7.49,;1.48,7.49,;.71,8.83,;1.48,10.16,;-.83,8.83,;5.33,6.16,;5.33,7.7,;6.87,6.16,;5.33,4.62,;6.67,3.85,;8,4.62,;6.67,2.31,;8,1.54,;8,,;6.67,-.77,;5.33,,;5.33,1.54,;4,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;;-1.46,-.48,;-2.37,.77,;-1.46,2.02,;,1.54,;1.33,2.31,;6.67,-2.31,;8,-3.08,;8,-4.62,;6.67,-5.39,;6.67,-6.93,;8,-7.7,;8,-9.24,;9.34,-10.01,;10.67,-9.24,;11.49,-10.55,;12.21,-9.29,;10.67,-7.7,;9.34,-6.93,;6.67,-10.01,;6.67,-11.55,;5.33,-12.32,;4,-11.55,;2.67,-12.32,;4,-10.01,;5.33,-9.24,;5.33,-4.62,;5.33,-3.08,;-3.91,6.16,;-5.45,6.16,)| Show InChI InChI=1S/C48H56ClN7O7S/c1-48(2)18-16-36(42(27-48)34-8-10-37(49)11-9-34)30-54-20-22-55(23-21-54)38-12-14-41(45(25-38)63-39-24-35-17-19-50-46(35)52-29-39)47(57)53-64(60,61)40-13-15-43(44(26-40)56(58)59)51-28-32-4-6-33(7-5-32)31-62-3/h8-15,17,19,24-26,29,32-33,51H,4-7,16,18,20-23,27-28,30-31H2,1-3H3,(H,50,52)(H,53,57) | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189804
(US10213433, Compound 378 | US11369599, Compound 37...)Show SMILES COC1(C)CCC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)C1)c1ccc(Cl)cc1 |t:6| | PDB
UniProtKB/SwissProt
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| | <0.00100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189797
(US11369599, Compound 376 | US9174982, 371 | US9174...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NCC4CCC(C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:59,(8.08,-9.44,;7.26,-8.14,;8.8,-8.19,;7.26,-6.6,;5.93,-5.83,;4.59,-6.6,;3.26,-5.83,;3.26,-4.29,;4.59,-3.52,;4.59,-1.98,;3.26,-1.21,;1.92,-1.98,;1.92,-3.52,;3.26,.33,;4.59,1.1,;4.59,2.64,;3.26,3.41,;3.26,4.95,;4.59,5.72,;1.92,5.72,;1.92,7.26,;1.92,8.8,;3.46,7.26,;.38,7.26,;-.39,5.93,;-1.93,5.93,;-2.7,7.26,;-4.24,7.26,;-5.01,8.59,;-6.55,8.59,;-7.32,7.26,;-8.86,7.26,;-9.63,8.59,;-10.99,7.87,;-10.99,9.32,;-8.86,9.93,;-7.32,9.93,;-1.93,8.59,;-.39,8.59,;-2.7,9.93,;-1.93,11.26,;-4.24,9.93,;1.92,2.64,;.59,3.41,;-.74,2.64,;-.74,1.1,;-2.08,.33,;-3.41,1.1,;-4.87,.63,;-5.78,1.87,;-4.87,3.12,;-3.41,2.64,;-2.08,3.41,;1.92,1.1,;4.59,-8.14,;5.93,-8.91,;3.26,-8.91,;3.26,-10.45,;1.92,-11.22,;.59,-10.45,;-.74,-11.22,;.59,-8.91,;1.92,-8.14,)| Show InChI InChI=1S/C46H53ClN8O7S/c1-45(2)14-12-33(39(25-45)31-4-6-34(47)7-5-31)29-53-18-20-54(21-19-53)35-8-9-38(41(23-35)62-36-22-32-13-17-48-42(32)50-27-36)44(56)52-63(60,61)37-24-40(55(58)59)43(51-28-37)49-26-30-10-15-46(3,57)16-11-30/h4-9,13,17,22-24,27-28,30,57H,10-12,14-16,18-21,25-26,29H2,1-3H3,(H,48,50)(H,49,51)(H,52,56) | PDB
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| PC cid
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| <0.00100 | <-16.4 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US9174982 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73D5 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189799
(US10213433, Compound 373 | US11369599, Compound 37...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(=O)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:58| Show InChI InChI=1S/C44H47ClN8O8S/c1-44(2)13-11-31(37(26-44)29-3-5-32(45)6-4-29)28-50-15-17-51(18-16-50)33-7-9-36(40(24-33)61-34-23-30-12-14-46-41(30)47-27-34)42(54)49-62(58,59)35-8-10-38(39(25-35)53(56)57)48-43(55)52-19-21-60-22-20-52/h3-10,12,14,23-25,27H,11,13,15-22,26,28H2,1-2H3,(H,46,47)(H,48,55)(H,49,54) | PDB
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| PC cid
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| <0.00100 | <-16.4 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US9174982 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73D5 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189800
(US10213433, Compound 374 | US11369599, Compound 37...)Show SMILES COCC1CCC(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)CC1 |t:49,(-10.07,6.16,;-8.53,6.16,;-7.76,4.83,;-6.22,4.83,;-5.45,3.49,;-3.91,3.49,;-3.14,4.83,;-1.6,4.83,;-.83,6.16,;.71,6.16,;1.48,4.83,;3.02,4.83,;3.79,6.16,;3.02,7.49,;1.48,7.49,;.71,8.83,;1.48,10.16,;-.83,8.83,;5.33,6.16,;5.33,7.7,;6.87,6.16,;5.33,4.62,;6.67,3.85,;8,4.62,;6.67,2.31,;8,1.54,;8,,;6.67,-.77,;5.33,,;5.33,1.54,;4,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;;-1.46,-.48,;-2.37,.77,;-1.46,2.02,;,1.54,;1.33,2.31,;6.67,-2.31,;8,-3.08,;8,-4.62,;6.67,-5.39,;6.67,-6.93,;8,-7.7,;8,-9.24,;9.34,-10.01,;10.67,-9.24,;11.49,-10.55,;12.21,-9.29,;10.67,-7.7,;9.34,-6.93,;6.67,-10.01,;6.67,-11.55,;5.33,-12.32,;4,-11.55,;2.67,-12.32,;4,-10.01,;5.33,-9.24,;5.33,-4.62,;5.33,-3.08,;-3.91,6.16,;-5.45,6.16,)| Show InChI InChI=1S/C48H56ClN7O7S/c1-48(2)18-16-36(42(27-48)34-8-10-37(49)11-9-34)30-54-20-22-55(23-21-54)38-12-14-41(45(25-38)63-39-24-35-17-19-50-46(35)52-29-39)47(57)53-64(60,61)40-13-15-43(44(26-40)56(58)59)51-28-32-4-6-33(7-5-32)31-62-3/h8-15,17,19,24-26,29,32-33,51H,4-7,16,18,20-23,27-28,30-31H2,1-3H3,(H,50,52)(H,53,57) | PDB
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| PC cid
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| <0.00100 | <-16.4 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US9174982 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73D5 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189797
(US11369599, Compound 376 | US9174982, 371 | US9174...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NCC4CCC(C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:59,(8.08,-9.44,;7.26,-8.14,;8.8,-8.19,;7.26,-6.6,;5.93,-5.83,;4.59,-6.6,;3.26,-5.83,;3.26,-4.29,;4.59,-3.52,;4.59,-1.98,;3.26,-1.21,;1.92,-1.98,;1.92,-3.52,;3.26,.33,;4.59,1.1,;4.59,2.64,;3.26,3.41,;3.26,4.95,;4.59,5.72,;1.92,5.72,;1.92,7.26,;1.92,8.8,;3.46,7.26,;.38,7.26,;-.39,5.93,;-1.93,5.93,;-2.7,7.26,;-4.24,7.26,;-5.01,8.59,;-6.55,8.59,;-7.32,7.26,;-8.86,7.26,;-9.63,8.59,;-10.99,7.87,;-10.99,9.32,;-8.86,9.93,;-7.32,9.93,;-1.93,8.59,;-.39,8.59,;-2.7,9.93,;-1.93,11.26,;-4.24,9.93,;1.92,2.64,;.59,3.41,;-.74,2.64,;-.74,1.1,;-2.08,.33,;-3.41,1.1,;-4.87,.63,;-5.78,1.87,;-4.87,3.12,;-3.41,2.64,;-2.08,3.41,;1.92,1.1,;4.59,-8.14,;5.93,-8.91,;3.26,-8.91,;3.26,-10.45,;1.92,-11.22,;.59,-10.45,;-.74,-11.22,;.59,-8.91,;1.92,-8.14,)| Show InChI InChI=1S/C46H53ClN8O7S/c1-45(2)14-12-33(39(25-45)31-4-6-34(47)7-5-31)29-53-18-20-54(21-19-53)35-8-9-38(41(23-35)62-36-22-32-13-17-48-42(32)50-27-36)44(56)52-63(60,61)37-24-40(55(58)59)43(51-28-37)49-26-30-10-15-46(3,57)16-11-30/h4-9,13,17,22-24,27-28,30,57H,10-12,14-16,18-21,25-26,29H2,1-3H3,(H,48,50)(H,49,51)(H,52,56) | PDB
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| <0.00100 | <-16.4 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US9174982 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73D5 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189803
(US11369599, Compound 377 | US9174982, 377)Show SMILES COC1(C)CCC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCC(C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)C1)c1ccc(Cl)cc1 |t:6,(7.24,-3.72,;7.96,-5.08,;7.15,-6.39,;8.68,-6.33,;7.15,-7.93,;5.81,-8.7,;4.48,-7.93,;4.48,-6.39,;3.14,-5.62,;3.14,-4.08,;4.48,-3.31,;4.48,-1.77,;3.14,-1,;1.81,-1.77,;1.81,-3.31,;3.14,.54,;4.48,1.31,;4.48,2.85,;3.14,3.62,;3.14,5.16,;4.48,5.93,;1.81,5.93,;1.81,7.47,;1.81,9.01,;3.35,7.47,;.27,7.47,;-.5,6.14,;-2.04,6.14,;-2.81,7.47,;-4.35,7.47,;-5.12,6.14,;-6.66,6.14,;-7.43,4.81,;-8.97,4.81,;-9.74,6.14,;-11.1,5.42,;-11.1,6.86,;-8.97,7.47,;-7.43,7.47,;-2.04,8.81,;-.5,8.81,;-2.81,10.14,;-2.04,11.48,;-4.35,10.14,;1.81,2.85,;.48,3.62,;-.86,2.85,;-.86,1.31,;-2.19,.54,;-3.52,1.31,;-4.99,.84,;-5.89,2.08,;-4.99,3.33,;-3.52,2.85,;-2.19,3.62,;1.81,1.31,;5.81,-5.62,;3.14,-8.7,;3.14,-10.24,;1.81,-11.01,;.48,-10.24,;-.86,-11.01,;.48,-8.7,;1.81,-7.93,)| | PDB
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| <0.00100 | <-16.4 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US9174982 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73D5 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189804
(US10213433, Compound 378 | US11369599, Compound 37...)Show SMILES COC1(C)CCC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)C1)c1ccc(Cl)cc1 |t:6| | PDB
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| <0.00100 | <-16.4 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US9174982 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73D5 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM144940
(US8952157, 122 | US9303025, 122)Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccccc1F)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1 |t:46| Show InChI InChI=1S/C44H50ClFN6O6S/c1-44(2)19-16-31(37(28-44)30-8-10-32(45)11-9-30)29-50-22-24-51(25-23-50)34-12-14-36(42(26-34)58-41-7-5-4-6-38(41)46)43(53)48-59(56,57)35-13-15-39(40(27-35)52(54)55)47-33-17-20-49(3)21-18-33/h4-15,26-27,33,47H,16-25,28-29H2,1-3H3,(H,48,53) | PDB
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AbbVie Inc.
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 μM (2× starting concentration; 10% DMSO) and 10 μ... |
US Patent US9303025 (2016)
BindingDB Entry DOI: 10.7270/Q2XD10JP |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356985
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NC[C@H]4CC[C@@](C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:32.34,29.29,wD:32.33,c:59,(2.25,13.94,;1.48,12.6,;3.02,12.6,;1.48,11.06,;.15,10.29,;-1.18,11.06,;-2.52,10.29,;-2.52,8.75,;-3.85,7.98,;-3.85,6.44,;-2.52,5.67,;-1.18,6.44,;-1.18,7.98,;-2.52,4.13,;-3.85,3.36,;-3.85,1.82,;-2.52,1.05,;-2.52,-.49,;-3.85,-1.26,;-1.18,-1.26,;-1.18,-2.8,;-2.72,-2.8,;.36,-2.8,;-1.18,-4.34,;-2.52,-5.11,;-2.52,-6.65,;-1.18,-7.42,;-1.18,-8.96,;-2.52,-9.73,;-2.52,-11.27,;-1.18,-12.04,;-1.18,-13.58,;-2.52,-14.35,;-3.29,-15.68,;-1.75,-15.68,;-3.85,-13.58,;-3.85,-12.04,;.15,-6.65,;.15,-5.11,;1.48,-7.42,;2.82,-6.65,;1.48,-8.96,;-1.18,1.82,;.15,1.05,;1.48,1.82,;1.48,3.36,;2.82,4.13,;4.15,3.36,;5.61,3.84,;6.52,2.59,;5.61,1.35,;4.15,1.82,;2.82,1.05,;-1.18,3.36,;-1.18,12.6,;.15,13.37,;-2.52,13.37,;-3.85,12.6,;-5.19,13.37,;-5.19,14.91,;-6.52,15.68,;-3.85,15.68,;-2.52,14.91,)| Show InChI InChI=1S/C46H53ClN8O7S/c1-45(2)14-12-33(39(25-45)31-4-6-34(47)7-5-31)29-53-18-20-54(21-19-53)35-8-9-38(41(23-35)62-36-22-32-13-17-48-42(32)50-27-36)44(56)52-63(60,61)37-24-40(55(58)59)43(51-28-37)49-26-30-10-15-46(3,57)16-11-30/h4-9,13,17,22-24,27-28,30,57H,10-12,14-16,18-21,25-26,29H2,1-3H3,(H,48,50)(H,49,51)(H,52,56)/t30-,46+ | PDB
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AbbVie Inc.
US Patent
| Assay Description
TR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) assay. |
US Patent US10213433 (2019)
BindingDB Entry DOI: 10.7270/Q23F4RZ6 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189799
(US10213433, Compound 373 | US11369599, Compound 37...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(=O)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:58| Show InChI InChI=1S/C44H47ClN8O8S/c1-44(2)13-11-31(37(26-44)29-3-5-32(45)6-4-29)28-50-15-17-51(18-16-50)33-7-9-36(40(24-33)61-34-23-30-12-14-46-41(30)47-27-34)42(54)49-62(58,59)35-8-10-38(39(25-35)53(56)57)48-43(55)52-19-21-60-22-20-52/h3-10,12,14,23-25,27H,11,13,15-22,26,28H2,1-2H3,(H,46,47)(H,48,55)(H,49,54) | PDB
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AbbVie Inc.
US Patent
| Assay Description
TR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) assay. |
US Patent US10213433 (2019)
BindingDB Entry DOI: 10.7270/Q23F4RZ6 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189800
(US10213433, Compound 374 | US11369599, Compound 37...)Show SMILES COCC1CCC(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)CC1 |t:49,(-10.07,6.16,;-8.53,6.16,;-7.76,4.83,;-6.22,4.83,;-5.45,3.49,;-3.91,3.49,;-3.14,4.83,;-1.6,4.83,;-.83,6.16,;.71,6.16,;1.48,4.83,;3.02,4.83,;3.79,6.16,;3.02,7.49,;1.48,7.49,;.71,8.83,;1.48,10.16,;-.83,8.83,;5.33,6.16,;5.33,7.7,;6.87,6.16,;5.33,4.62,;6.67,3.85,;8,4.62,;6.67,2.31,;8,1.54,;8,,;6.67,-.77,;5.33,,;5.33,1.54,;4,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;;-1.46,-.48,;-2.37,.77,;-1.46,2.02,;,1.54,;1.33,2.31,;6.67,-2.31,;8,-3.08,;8,-4.62,;6.67,-5.39,;6.67,-6.93,;8,-7.7,;8,-9.24,;9.34,-10.01,;10.67,-9.24,;11.49,-10.55,;12.21,-9.29,;10.67,-7.7,;9.34,-6.93,;6.67,-10.01,;6.67,-11.55,;5.33,-12.32,;4,-11.55,;2.67,-12.32,;4,-10.01,;5.33,-9.24,;5.33,-4.62,;5.33,-3.08,;-3.91,6.16,;-5.45,6.16,)| Show InChI InChI=1S/C48H56ClN7O7S/c1-48(2)18-16-36(42(27-48)34-8-10-37(49)11-9-34)30-54-20-22-55(23-21-54)38-12-14-41(45(25-38)63-39-24-35-17-19-50-46(35)52-29-39)47(57)53-64(60,61)40-13-15-43(44(26-40)56(58)59)51-28-32-4-6-33(7-5-32)31-62-3/h8-15,17,19,24-26,29,32-33,51H,4-7,16,18,20-23,27-28,30-31H2,1-3H3,(H,50,52)(H,53,57) | PDB
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US Patent
| Assay Description
TR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) assay. |
US Patent US10213433 (2019)
BindingDB Entry DOI: 10.7270/Q23F4RZ6 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356989
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NC[C@H]4CC[C@](C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:32.33,29.29,wD:32.34,c:59,(2.25,13.94,;1.48,12.6,;3.02,12.6,;1.48,11.06,;.15,10.29,;-1.18,11.06,;-2.52,10.29,;-2.52,8.75,;-3.85,7.98,;-3.85,6.44,;-2.52,5.67,;-1.18,6.44,;-1.18,7.98,;-2.52,4.13,;-3.85,3.36,;-3.85,1.82,;-2.52,1.05,;-2.52,-.49,;-3.85,-1.26,;-1.18,-1.26,;-1.18,-2.8,;-2.72,-2.8,;.36,-2.8,;-1.18,-4.34,;-2.52,-5.11,;-2.52,-6.65,;-1.18,-7.42,;-1.18,-8.96,;-2.52,-9.73,;-2.52,-11.27,;-1.18,-12.04,;-1.18,-13.58,;-2.52,-14.35,;-3.29,-15.68,;-1.75,-15.68,;-3.85,-13.58,;-3.85,-12.04,;.15,-6.65,;.15,-5.11,;1.48,-7.42,;2.82,-6.65,;1.48,-8.96,;-1.18,1.82,;.15,1.05,;1.48,1.82,;1.48,3.36,;2.82,4.13,;4.15,3.36,;5.61,3.84,;6.52,2.59,;5.61,1.35,;4.15,1.82,;2.82,1.05,;-1.18,3.36,;-1.18,12.6,;.15,13.37,;-2.52,13.37,;-3.85,12.6,;-5.19,13.37,;-5.19,14.91,;-6.52,15.68,;-3.85,15.68,;-2.52,14.91,)| Show InChI InChI=1S/C46H53ClN8O7S/c1-45(2)14-12-33(39(25-45)31-4-6-34(47)7-5-31)29-53-18-20-54(21-19-53)35-8-9-38(41(23-35)62-36-22-32-13-17-48-42(32)50-27-36)44(56)52-63(60,61)37-24-40(55(58)59)43(51-28-37)49-26-30-10-15-46(3,57)16-11-30/h4-9,13,17,22-24,27-28,30,57H,10-12,14-16,18-21,25-26,29H2,1-3H3,(H,48,50)(H,49,51)(H,52,56)/t30-,46- | PDB
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AbbVie Inc.
US Patent
| Assay Description
TR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) assay. |
US Patent US10213433 (2019)
BindingDB Entry DOI: 10.7270/Q23F4RZ6 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356990
(4-(4-{[2-(4-chlorophenyl)-5-methoxy-5-methylcycloh...)Show SMILES COC1(C)CCC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@H]4CC[C@@](C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)C1)c1ccc(Cl)cc1 |wU:34.36,31.31,wD:34.35,t:6,(3.79,9.73,;3.02,11.06,;1.48,11.06,;2.25,9.73,;1.48,12.6,;.15,13.37,;-1.18,12.6,;-1.18,11.06,;-2.52,10.29,;-2.52,8.75,;-3.85,7.98,;-3.85,6.44,;-2.52,5.67,;-1.18,6.44,;-1.18,7.98,;-2.52,4.13,;-3.85,3.36,;-3.85,1.82,;-2.52,1.05,;-2.52,-.49,;-3.85,-1.26,;-1.18,-1.26,;-1.18,-2.8,;-2.72,-2.8,;.36,-2.8,;-1.18,-4.34,;-2.52,-5.11,;-2.52,-6.65,;-1.18,-7.42,;-1.18,-8.96,;-2.52,-9.73,;-2.52,-11.27,;-1.18,-12.04,;-1.18,-13.58,;-2.52,-14.35,;-3.29,-15.68,;-1.75,-15.68,;-3.85,-13.58,;-3.85,-12.04,;.15,-6.65,;.15,-5.11,;1.48,-7.42,;2.82,-6.65,;1.48,-8.96,;-1.18,1.82,;.15,1.05,;1.48,1.82,;1.48,3.36,;2.82,4.13,;4.15,3.36,;5.61,3.84,;6.52,2.59,;5.61,1.35,;4.15,1.82,;2.82,1.05,;-1.18,3.36,;.15,10.29,;-2.52,13.37,;-3.85,12.6,;-5.19,13.37,;-5.19,14.91,;-6.52,15.68,;-3.85,15.68,;-2.52,14.91,)| Show InChI InChI=1S/C47H54ClN7O8S/c1-46(57)16-12-31(13-17-46)28-50-41-11-9-38(26-42(41)55(58)59)64(60,61)52-45(56)40-10-8-36(25-43(40)63-37-24-33-15-19-49-44(33)51-29-37)54-22-20-53(21-23-54)30-34-27-47(2,62-3)18-14-39(34)32-4-6-35(48)7-5-32/h4-11,15,19,24-26,29,31,50,57H,12-14,16-18,20-23,27-28,30H2,1-3H3,(H,49,51)(H,52,56)/t31-,46+,47? | PDB
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| Assay Description
TR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) assay. |
US Patent US10213433 (2019)
BindingDB Entry DOI: 10.7270/Q23F4RZ6 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189804
(US10213433, Compound 378 | US11369599, Compound 37...)Show SMILES COC1(C)CCC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)C1)c1ccc(Cl)cc1 |t:6| | PDB
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AbbVie Inc.
US Patent
| Assay Description
TR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) assay. |
US Patent US10213433 (2019)
BindingDB Entry DOI: 10.7270/Q23F4RZ6 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189797
(US11369599, Compound 376 | US9174982, 371 | US9174...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NCC4CCC(C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:59,(8.08,-9.44,;7.26,-8.14,;8.8,-8.19,;7.26,-6.6,;5.93,-5.83,;4.59,-6.6,;3.26,-5.83,;3.26,-4.29,;4.59,-3.52,;4.59,-1.98,;3.26,-1.21,;1.92,-1.98,;1.92,-3.52,;3.26,.33,;4.59,1.1,;4.59,2.64,;3.26,3.41,;3.26,4.95,;4.59,5.72,;1.92,5.72,;1.92,7.26,;1.92,8.8,;3.46,7.26,;.38,7.26,;-.39,5.93,;-1.93,5.93,;-2.7,7.26,;-4.24,7.26,;-5.01,8.59,;-6.55,8.59,;-7.32,7.26,;-8.86,7.26,;-9.63,8.59,;-10.99,7.87,;-10.99,9.32,;-8.86,9.93,;-7.32,9.93,;-1.93,8.59,;-.39,8.59,;-2.7,9.93,;-1.93,11.26,;-4.24,9.93,;1.92,2.64,;.59,3.41,;-.74,2.64,;-.74,1.1,;-2.08,.33,;-3.41,1.1,;-4.87,.63,;-5.78,1.87,;-4.87,3.12,;-3.41,2.64,;-2.08,3.41,;1.92,1.1,;4.59,-8.14,;5.93,-8.91,;3.26,-8.91,;3.26,-10.45,;1.92,-11.22,;.59,-10.45,;-.74,-11.22,;.59,-8.91,;1.92,-8.14,)| Show InChI InChI=1S/C46H53ClN8O7S/c1-45(2)14-12-33(39(25-45)31-4-6-34(47)7-5-31)29-53-18-20-54(21-19-53)35-8-9-38(41(23-35)62-36-22-32-13-17-48-42(32)50-27-36)44(56)52-63(60,61)37-24-40(55(58)59)43(51-28-37)49-26-30-10-15-46(3,57)16-11-30/h4-9,13,17,22-24,27-28,30,57H,10-12,14-16,18-21,25-26,29H2,1-3H3,(H,48,50)(H,49,51)(H,52,56) | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189799
(US10213433, Compound 373 | US11369599, Compound 37...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(=O)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:58| Show InChI InChI=1S/C44H47ClN8O8S/c1-44(2)13-11-31(37(26-44)29-3-5-32(45)6-4-29)28-50-15-17-51(18-16-50)33-7-9-36(40(24-33)61-34-23-30-12-14-46-41(30)47-27-34)42(54)49-62(58,59)35-8-10-38(39(25-35)53(56)57)48-43(55)52-19-21-60-22-20-52/h3-10,12,14,23-25,27H,11,13,15-22,26,28H2,1-2H3,(H,46,47)(H,48,55)(H,49,54) | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189567
(US10213433, Compound 129 | US11369599, Compound 12...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4CCN(CC4)C(CF)CF)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:62| Show InChI InChI=1S/C48H54ClF2N7O7S/c1-48(2)15-11-35(42(26-48)33-3-5-36(49)6-4-33)30-55-19-21-57(22-20-55)37-7-9-41(45(24-37)65-39-23-34-12-16-52-46(34)53-29-39)47(59)54-66(62,63)40-8-10-44(43(25-40)58(60)61)64-31-32-13-17-56(18-14-32)38(27-50)28-51/h3-10,12,16,23-25,29,32,38H,11,13-15,17-22,26-28,30-31H2,1-2H3,(H,52,53)(H,54,59) | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189567
(US10213433, Compound 129 | US11369599, Compound 12...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4CCN(CC4)C(CF)CF)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:62| Show InChI InChI=1S/C48H54ClF2N7O7S/c1-48(2)15-11-35(42(26-48)33-3-5-36(49)6-4-33)30-55-19-21-57(22-20-55)37-7-9-41(45(24-37)65-39-23-34-12-16-52-46(34)53-29-39)47(59)54-66(62,63)40-8-10-44(43(25-40)58(60)61)64-31-32-13-17-56(18-14-32)38(27-50)28-51/h3-10,12,16,23-25,29,32,38H,11,13-15,17-22,26-28,30-31H2,1-2H3,(H,52,53)(H,54,59) | PDB
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| PC cid
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UniChem
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| US Patent
| 0.00200 | -15.9 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
ABBVIE INC.; GENENTECH, INC.; THE WALTER AND ELIZA HALL INSTITUTE OF MEDICAL RESEARCH
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US9174982 (2015)
BindingDB Entry DOI: 10.7270/Q2RB73D5 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189567
(US10213433, Compound 129 | US11369599, Compound 12...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4CCN(CC4)C(CF)CF)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:62| Show InChI InChI=1S/C48H54ClF2N7O7S/c1-48(2)15-11-35(42(26-48)33-3-5-36(49)6-4-33)30-55-19-21-57(22-20-55)37-7-9-41(45(24-37)65-39-23-34-12-16-52-46(34)53-29-39)47(59)54-66(62,63)40-8-10-44(43(25-40)58(60)61)64-31-32-13-17-56(18-14-32)38(27-50)28-51/h3-10,12,16,23-25,29,32,38H,11,13-15,17-22,26-28,30-31H2,1-2H3,(H,52,53)(H,54,59) | PDB
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| US Patent
| 0.00200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AbbVie Inc.
US Patent
| Assay Description
TR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) assay. |
US Patent US10213433 (2019)
BindingDB Entry DOI: 10.7270/Q23F4RZ6 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189567
(US10213433, Compound 129 | US11369599, Compound 12...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4CCN(CC4)C(CF)CF)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:62| Show InChI InChI=1S/C48H54ClF2N7O7S/c1-48(2)15-11-35(42(26-48)33-3-5-36(49)6-4-33)30-55-19-21-57(22-20-55)37-7-9-41(45(24-37)65-39-23-34-12-16-52-46(34)53-29-39)47(59)54-66(62,63)40-8-10-44(43(25-40)58(60)61)64-31-32-13-17-56(18-14-32)38(27-50)28-51/h3-10,12,16,23-25,29,32,38H,11,13-15,17-22,26-28,30-31H2,1-2H3,(H,52,53)(H,54,59) | PDB
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| | 0.00200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM145154
(US8952157, 345 | US9303025, 345)Show SMILES COC1CCC(CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc(N)c(Cl)c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:46,(-11.47,3.54,;-10.7,2.21,;-9.16,2.21,;-8.39,.88,;-6.85,.88,;-6.08,2.21,;-4.54,2.21,;-3.77,3.54,;-2.23,3.54,;-1.46,2.21,;.08,2.21,;.85,3.54,;.08,4.88,;-1.46,4.88,;-2.23,6.21,;-1.46,7.54,;-3.77,6.21,;2.39,3.54,;2.39,5.08,;3.93,3.54,;2.39,2,;3.72,1.23,;5.06,2,;3.72,-.31,;5.06,-1.08,;5.06,-2.62,;3.72,-3.39,;2.39,-2.62,;2.39,-1.08,;1.06,-.31,;-.28,-1.08,;-1.61,-.31,;-2.94,-1.08,;-2.94,-2.62,;-4.28,-3.39,;-1.61,-3.39,;-1.61,-4.93,;-.28,-2.62,;3.72,-4.93,;5.06,-5.7,;5.06,-7.24,;3.72,-8.01,;3.72,-9.55,;5.06,-10.32,;5.06,-11.86,;6.39,-12.63,;7.73,-11.86,;8.54,-13.16,;9.26,-11.91,;7.73,-10.32,;6.39,-9.55,;3.72,-12.63,;3.72,-14.17,;2.39,-14.94,;1.06,-14.17,;-.28,-14.94,;1.06,-12.63,;2.39,-11.86,;2.39,-7.24,;2.39,-5.7,;-6.85,3.54,;-8.39,3.54,)| Show InChI InChI=1S/C45H53Cl2N7O7S/c1-45(2)17-16-31(38(25-45)30-6-8-32(46)9-7-30)28-52-18-20-53(21-19-52)33-10-14-37(42(22-33)61-35-23-39(47)43(48)50-27-35)44(55)51-62(58,59)36-13-15-40(41(24-36)54(56)57)49-26-29-4-11-34(60-3)12-5-29/h6-10,13-15,22-24,27,29,34,49H,4-5,11-12,16-21,25-26,28H2,1-3H3,(H2,48,50)(H,51,55) | PDB
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| PC cid
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UniChem
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| US Patent
| 0.00500 | -15.4 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US8952157 (2015)
BindingDB Entry DOI: 10.7270/Q2QN65G9 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM144855
(US8952157, 37 | US9303025, 37)Show SMILES CN(C)CCOc1ccc(c(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(C)CC4)c(c3)[N+]([O-])=O)c(Oc3cccc(Cl)c3)c2)c1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C46H51Cl2N7O7S/c1-51(2)25-26-61-38-12-15-41(32-7-9-34(47)10-8-32)33(27-38)31-53-21-23-54(24-22-53)37-11-14-42(45(29-37)62-39-6-4-5-35(48)28-39)46(56)50-63(59,60)40-13-16-43(44(30-40)55(57)58)49-36-17-19-52(3)20-18-36/h4-16,27-30,36,49H,17-26,31H2,1-3H3,(H,50,56) | PDB
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| PC cid
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| US Patent
| 0.00500 | -15.4 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US8952157 (2015)
BindingDB Entry DOI: 10.7270/Q2QN65G9 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM145154
(US8952157, 345 | US9303025, 345)Show SMILES COC1CCC(CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc(N)c(Cl)c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:46,(-11.47,3.54,;-10.7,2.21,;-9.16,2.21,;-8.39,.88,;-6.85,.88,;-6.08,2.21,;-4.54,2.21,;-3.77,3.54,;-2.23,3.54,;-1.46,2.21,;.08,2.21,;.85,3.54,;.08,4.88,;-1.46,4.88,;-2.23,6.21,;-1.46,7.54,;-3.77,6.21,;2.39,3.54,;2.39,5.08,;3.93,3.54,;2.39,2,;3.72,1.23,;5.06,2,;3.72,-.31,;5.06,-1.08,;5.06,-2.62,;3.72,-3.39,;2.39,-2.62,;2.39,-1.08,;1.06,-.31,;-.28,-1.08,;-1.61,-.31,;-2.94,-1.08,;-2.94,-2.62,;-4.28,-3.39,;-1.61,-3.39,;-1.61,-4.93,;-.28,-2.62,;3.72,-4.93,;5.06,-5.7,;5.06,-7.24,;3.72,-8.01,;3.72,-9.55,;5.06,-10.32,;5.06,-11.86,;6.39,-12.63,;7.73,-11.86,;8.54,-13.16,;9.26,-11.91,;7.73,-10.32,;6.39,-9.55,;3.72,-12.63,;3.72,-14.17,;2.39,-14.94,;1.06,-14.17,;-.28,-14.94,;1.06,-12.63,;2.39,-11.86,;2.39,-7.24,;2.39,-5.7,;-6.85,3.54,;-8.39,3.54,)| Show InChI InChI=1S/C45H53Cl2N7O7S/c1-45(2)17-16-31(38(25-45)30-6-8-32(46)9-7-30)28-52-18-20-53(21-19-52)33-10-14-37(42(22-33)61-35-23-39(47)43(48)50-27-35)44(55)51-62(58,59)36-13-15-40(41(24-36)54(56)57)49-26-29-4-11-34(60-3)12-5-29/h6-10,13-15,22-24,27,29,34,49H,4-5,11-12,16-21,25-26,28H2,1-3H3,(H2,48,50)(H,51,55) | PDB
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| US Patent
| 0.00500 | -15.4 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
AbbVie Inc.
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 μM (2× starting concentration; 10% DMSO) and 10 μ... |
US Patent US9303025 (2016)
BindingDB Entry DOI: 10.7270/Q2XD10JP |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM144855
(US8952157, 37 | US9303025, 37)Show SMILES CN(C)CCOc1ccc(c(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(C)CC4)c(c3)[N+]([O-])=O)c(Oc3cccc(Cl)c3)c2)c1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C46H51Cl2N7O7S/c1-51(2)25-26-61-38-12-15-41(32-7-9-34(47)10-8-32)33(27-38)31-53-21-23-54(24-22-53)37-11-14-42(45(29-37)62-39-6-4-5-35(48)28-39)46(56)50-63(59,60)40-13-16-43(44(30-40)55(57)58)49-36-17-19-52(3)20-18-36/h4-16,27-30,36,49H,17-26,31H2,1-3H3,(H,50,56) | PDB
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| 0.00500 | -15.4 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
AbbVie Inc.
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 μM (2× starting concentration; 10% DMSO) and 10 μ... |
US Patent US9303025 (2016)
BindingDB Entry DOI: 10.7270/Q2XD10JP |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM145152
(US8952157, 343 | US9303025, 343)Show SMILES CN1CCN(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc(N)c(Cl)c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1 |t:47| Show InChI InChI=1S/C42H49Cl2N9O6S/c1-42(2)13-12-29(35(25-42)28-4-6-30(43)7-5-28)27-50-16-18-51(19-17-50)31-8-10-34(39(22-31)59-32-23-36(44)40(45)46-26-32)41(54)48-60(57,58)33-9-11-37(38(24-33)53(55)56)47-52-20-14-49(3)15-21-52/h4-11,22-24,26,47H,12-21,25,27H2,1-3H3,(H2,45,46)(H,48,54) | PDB
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| US Patent
| 0.00900 | -15.1 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
AbbVie Inc.
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 μM (2× starting concentration; 10% DMSO) and 10 μ... |
US Patent US9303025 (2016)
BindingDB Entry DOI: 10.7270/Q2XD10JP |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM145152
(US8952157, 343 | US9303025, 343)Show SMILES CN1CCN(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc(N)c(Cl)c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1 |t:47| Show InChI InChI=1S/C42H49Cl2N9O6S/c1-42(2)13-12-29(35(25-42)28-4-6-30(43)7-5-28)27-50-16-18-51(19-17-50)31-8-10-34(39(22-31)59-32-23-36(44)40(45)46-26-32)41(54)48-60(57,58)33-9-11-37(38(24-33)53(55)56)47-52-20-14-49(3)15-21-52/h4-11,22-24,26,47H,12-21,25,27H2,1-3H3,(H2,45,46)(H,48,54) | PDB
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| US Patent
| 0.00900 | -15.1 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US8952157 (2015)
BindingDB Entry DOI: 10.7270/Q2QN65G9 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM145179
(US8952157, 370 | US9303025, 370)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@@H]4CCN(C4)C4CC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57| Show InChI InChI=1S/C44H50Cl2N8O6S/c1-44(2)15-13-29(37(24-44)28-3-5-30(45)6-4-28)26-51-17-19-52(20-18-51)33-9-11-36(41(21-33)60-34-22-38(46)42(47)48-25-34)43(55)50-61(58,59)35-10-12-39(40(23-35)54(56)57)49-31-14-16-53(27-31)32-7-8-32/h3-6,9-12,21-23,25,31-32,49H,7-8,13-20,24,26-27H2,1-2H3,(H2,47,48)(H,50,55)/t31-/m1/s1 | PDB
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| US Patent
| <0.0100 | <-15.0 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US8952157 (2015)
BindingDB Entry DOI: 10.7270/Q2QN65G9 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM145180
(US8952157, 371 | US9303025, 371)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCN(CC4)C(CF)CF)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61| Show InChI InChI=1S/C46H52Cl2F3N7O7S/c1-45(2)12-11-31(38(24-45)30-3-5-32(47)6-4-30)28-55-17-19-57(20-18-55)33-7-9-37(42(21-33)65-35-22-39(48)43(52)53-27-35)44(59)54-66(62,63)36-8-10-41(40(23-36)58(60)61)64-29-46(51)13-15-56(16-14-46)34(25-49)26-50/h3-10,21-23,27,34H,11-20,24-26,28-29H2,1-2H3,(H2,52,53)(H,54,59) | PDB
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| <0.0100 | <-15.0 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US8952157 (2015)
BindingDB Entry DOI: 10.7270/Q2QN65G9 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM145187
(US8952157, 378 | US9303025, 378)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CN(CCO4)C(CF)CF)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1 |c:60| Show InChI InChI=1S/C45H52Cl2F2N8O7S/c1-45(2)12-11-30(38(22-45)29-3-5-31(46)6-4-29)27-54-13-15-55(16-14-54)32-7-9-37(42(19-32)64-34-20-39(47)43(50)52-25-34)44(58)53-65(61,62)36-8-10-40(41(21-36)57(59)60)51-26-35-28-56(17-18-63-35)33(23-48)24-49/h3-10,19-21,25,33,35,51H,11-18,22-24,26-28H2,1-2H3,(H2,50,52)(H,53,58) | PDB
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| <0.0100 | <-15.0 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US8952157 (2015)
BindingDB Entry DOI: 10.7270/Q2QN65G9 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM145195
(US8952157, 386)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCC(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1 |c:56,(3.48,-5.93,;2.67,-4.62,;4.21,-4.67,;2.67,-3.08,;1.33,-2.31,;,-3.08,;-1.33,-2.31,;-1.33,-.77,;;,1.54,;-1.33,2.31,;-2.67,1.54,;-2.67,,;-1.33,3.85,;,4.62,;,6.16,;-1.33,6.93,;-1.33,8.47,;,9.24,;-2.67,9.24,;-2.67,10.78,;-2.67,12.32,;-1.13,10.78,;-4.21,10.78,;-4.98,9.45,;-6.52,9.45,;-7.29,10.78,;-8.83,10.78,;-9.6,9.45,;-11.14,9.45,;-11.91,8.11,;-13.45,8.11,;-14.22,9.45,;-15.76,9.45,;-13.45,10.78,;-11.91,10.78,;-6.52,12.11,;-4.98,12.11,;-7.29,13.45,;-6.52,14.78,;-8.83,13.45,;-2.67,6.16,;-4,6.93,;-5.33,6.16,;-6.67,6.93,;-8,6.16,;-8,4.62,;-9.34,3.85,;-6.67,3.85,;-6.67,2.31,;-5.33,4.62,;-2.67,4.62,;,-4.62,;1.33,-5.39,;-1.33,-5.39,;-1.33,-6.93,;-2.67,-7.7,;-4,-6.93,;-5.33,-7.7,;-4,-5.39,;-2.67,-4.62,)| Show InChI InChI=1S/C44H51Cl2N7O7S/c1-44(2)16-15-30(37(24-44)29-5-7-31(45)8-6-29)27-51-17-19-52(20-18-51)32-9-13-36(41(21-32)60-34-22-38(46)42(47)49-26-34)43(55)50-61(58,59)35-12-14-39(40(23-35)53(56)57)48-25-28-3-10-33(54)11-4-28/h5-9,12-14,21-23,26,28,33,48,54H,3-4,10-11,15-20,24-25,27H2,1-2H3,(H2,47,49)(H,50,55) | PDB
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| <0.0100 | <-15.0 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US8952157 (2015)
BindingDB Entry DOI: 10.7270/Q2QN65G9 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM145196
(US8952157, 387 | US9303025, 387)Show SMILES CC1(C)CC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)CO1)c1ccc(Cl)cc1 |t:4| Show InChI InChI=1S/C42H47Cl2N7O8S/c1-42(2)22-35(28-3-5-30(43)6-4-28)29(26-58-42)25-49-13-15-50(16-14-49)31-7-9-34(39(19-31)59-32-20-36(44)40(45)47-24-32)41(52)48-60(55,56)33-8-10-37(38(21-33)51(53)54)46-23-27-11-17-57-18-12-27/h3-10,19-21,24,27,46H,11-18,22-23,25-26H2,1-2H3,(H2,45,47)(H,48,52) | PDB
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| <0.0100 | <-15.0 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US8952157 (2015)
BindingDB Entry DOI: 10.7270/Q2QN65G9 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM145198
(US8952157, 389 | US9303025, 389)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1 |c:54| Show InChI InChI=1S/C42H47Cl2N7O7S/c1-42(2)13-11-29(35(22-42)28-3-5-30(43)6-4-28)25-49-14-16-50(17-15-49)31-7-9-34(39(19-31)58-32-20-36(44)40(45)47-24-32)41(52)48-59(55,56)33-8-10-37(38(21-33)51(53)54)46-23-27-12-18-57-26-27/h3-10,19-21,24,27,46H,11-18,22-23,25-26H2,1-2H3,(H2,45,47)(H,48,52) | PDB
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| <0.0100 | <-15.0 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US8952157 (2015)
BindingDB Entry DOI: 10.7270/Q2QN65G9 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM145199
(US8952157, 390 | US9303025, 390)Show SMILES CC1(C)CC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(Cl)c3)c(Oc3cnc(N)c(Cl)c3)c2)CO1)c1ccc(Cl)cc1 |t:4| Show InChI InChI=1S/C41H44Cl3FN6O7S/c1-40(2)20-33(26-3-5-28(42)6-4-26)27(24-57-40)23-50-11-13-51(14-12-50)29-7-8-32(36(17-29)58-30-18-34(43)37(46)47-21-30)38(52)49-59(53,54)31-19-35(44)39(48-22-31)56-25-41(45)9-15-55-16-10-41/h3-8,17-19,21-22H,9-16,20,23-25H2,1-2H3,(H2,46,47)(H,49,52) | PDB
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| <0.0100 | <-15.0 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US8952157 (2015)
BindingDB Entry DOI: 10.7270/Q2QN65G9 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM145200
(US8952157, 391 | US9303025, 391)Show SMILES Nc1ncc(Oc2cc(ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c(c2)[N+]([O-])=O)N2CCN(CC3=C(CCC4(CCN(CC4)C(CF)CF)C3)c3ccc(Cl)cc3)CC2)cc1Cl |t:43| Show InChI InChI=1S/C48H56Cl2F2N8O7S/c49-35-3-1-33(2-4-35)40-9-12-48(13-15-58(16-14-48)37(27-51)28-52)26-34(40)31-57-17-19-59(20-18-57)36-5-7-41(45(23-36)67-38-24-42(50)46(53)55-30-38)47(61)56-68(64,65)39-6-8-43(44(25-39)60(62)63)54-29-32-10-21-66-22-11-32/h1-8,23-25,30,32,37,54H,9-22,26-29,31H2,(H2,53,55)(H,56,61) | PDB
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| <0.0100 | <-15.0 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US8952157 (2015)
BindingDB Entry DOI: 10.7270/Q2QN65G9 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM145201
(US8952157, 392 | US9303025, 392)Show SMILES CC(C)N1CCC2(CC1)CCC(=C(CN1CCN(CC1)c1ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c1)C2)c1ccc(Cl)cc1 |t:12| Show InChI InChI=1S/C48H58Cl2N8O7S/c1-32(2)56-17-15-48(16-18-56)14-11-40(34-3-5-36(49)6-4-34)35(28-48)31-55-19-21-57(22-20-55)37-7-9-41(45(25-37)65-38-26-42(50)46(51)53-30-38)47(59)54-66(62,63)39-8-10-43(44(27-39)58(60)61)52-29-33-12-23-64-24-13-33/h3-10,25-27,30,32-33,52H,11-24,28-29,31H2,1-2H3,(H2,51,53)(H,54,59) | PDB
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AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US8952157 (2015)
BindingDB Entry DOI: 10.7270/Q2QN65G9 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM145202
(US8952157, 393 | US9303025, 393)Show SMILES CN(C)CC(=O)N1CCC(F)(COc2ncc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc(N)c(Cl)c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:49| Show InChI InChI=1S/C46H54Cl3FN8O6S/c1-45(2)12-11-31(37(24-45)30-5-7-32(47)8-6-30)27-56-17-19-57(20-18-56)33-9-10-36(40(21-33)64-34-22-38(48)42(51)52-25-34)43(60)54-65(61,62)35-23-39(49)44(53-26-35)63-29-46(50)13-15-58(16-14-46)41(59)28-55(3)4/h5-10,21-23,25-26H,11-20,24,27-29H2,1-4H3,(H2,51,52)(H,54,60) | PDB
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| <0.0100 | <-15.0 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US8952157 (2015)
BindingDB Entry DOI: 10.7270/Q2QN65G9 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM145205
(US8952157, 396 | US9303025, 396)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCC(F)(F)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57| Show InChI InChI=1S/C44H49Cl2F2N7O6S/c1-43(2)14-13-30(36(24-43)29-3-5-31(45)6-4-29)27-53-17-19-54(20-18-53)32-7-9-35(40(21-32)61-33-22-37(46)41(49)51-26-33)42(56)52-62(59,60)34-8-10-38(39(23-34)55(57)58)50-25-28-11-15-44(47,48)16-12-28/h3-10,21-23,26,28,50H,11-20,24-25,27H2,1-2H3,(H2,49,51)(H,52,56) | PDB
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| <0.0100 | <-15.0 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US8952157 (2015)
BindingDB Entry DOI: 10.7270/Q2QN65G9 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM145208
(US8952157, 399 | US9303025, 399)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OC[C@@H]4CCN(C4)C(CF)CF)c(Cl)c3)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57| Show InChI InChI=1S/C44H50Cl3F2N7O5S/c1-44(2)11-9-30(37(20-44)29-3-5-31(45)6-4-29)26-54-13-15-55(16-14-54)32-7-8-36(40(17-32)61-34-18-38(46)41(50)51-23-34)42(57)53-62(58,59)35-19-39(47)43(52-24-35)60-27-28-10-12-56(25-28)33(21-48)22-49/h3-8,17-19,23-24,28,33H,9-16,20-22,25-27H2,1-2H3,(H2,50,51)(H,53,57)/t28-/m1/s1 | PDB
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| <0.0100 | <-15.0 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US8952157 (2015)
BindingDB Entry DOI: 10.7270/Q2QN65G9 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM145219
(US8952157, 410 | US9303025, 410)Show SMILES CC1(C)CC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCC(F)(F)CC4)c(Cl)c3)c(Oc3cc4cc[nH]c4cc3F)c2)CO1)c1ccc(Cl)cc1 |t:4| Show InChI InChI=1S/C45H46Cl2F3N5O6S/c1-44(2)23-36(29-3-5-32(46)6-4-29)31(27-60-44)25-54-15-17-55(18-16-54)33-7-8-35(40(20-33)61-41-19-30-11-14-51-39(30)22-38(41)48)42(56)53-62(57,58)34-21-37(47)43(52-24-34)59-26-28-9-12-45(49,50)13-10-28/h3-8,11,14,19-22,24,28,51H,9-10,12-13,15-18,23,25-27H2,1-2H3,(H,53,56) | PDB
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| <0.0100 | <-15.0 | n/a | n/a | n/a | n/a | n/a | n/a | 25 |
AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research
US Patent
| Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr... |
US Patent US8952157 (2015)
BindingDB Entry DOI: 10.7270/Q2QN65G9 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM60814
(US10213433, Compound 81 | US11369599, Compound 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 |c:58| 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) | PDB
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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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