Found 7392 hits with Last Name = 'miller' and Initial = 'm' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| <0.00100 | 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)) | 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
UniProtKB/SwissProt
antibodypedia
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| PC cid
PC sid
UniChem
Similars
| US Patent
| <0.00100 | 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)) | 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
PC sid
UniChem
Similars
| US Patent
| <0.00100 | 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)) | 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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <0.00100 | 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)) | 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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <0.00100 | 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)) | 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
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| <0.00100 | 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
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
Similars
| 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)) | BDBM189742
(US10213433, Compound 312 | US11369599, Compound 31...)Show SMILES CN1CCC[C@H]1C(=O)N1CCC(COc2ccc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:53| Show InChI InChI=1S/C51H59Cl2N7O6S/c1-51(2)18-14-37(43(30-51)35-6-8-38(52)9-7-35)32-58-23-25-59(26-24-58)39-10-12-42(47(28-39)66-40-27-36-15-19-54-48(36)55-31-40)49(61)56-67(63,64)41-11-13-46(44(53)29-41)65-33-34-16-21-60(22-17-34)50(62)45-5-4-20-57(45)3/h6-13,15,19,27-29,31,34,45H,4-5,14,16-18,20-26,30,32-33H2,1-3H3,(H,54,55)(H,56,61)/t45-/m0/s1 | PDB
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| PC cid
PC sid
UniChem
Similars
| US Patent
| <0.0100 | 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)) | BDBM189747
(US10213433, Compound 317 | US11369599, Compound 31...)Show SMILES COC(=O)N1CCOC(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 |t:51| | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| <0.0100 | 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)) | BDBM189752
(US10213433, Compound 322 | US11369599, Compound 32...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCN(CC4)C4COC4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61| Show InChI InChI=1S/C48H53Cl2FN6O6S/c1-47(2)13-11-34(41(26-47)32-3-5-35(49)6-4-32)28-55-19-21-57(22-20-55)36-7-9-40(44(24-36)63-38-23-33-12-16-52-45(33)53-27-38)46(58)54-64(59,60)39-8-10-43(42(50)25-39)62-31-48(51)14-17-56(18-15-48)37-29-61-30-37/h3-10,12,16,23-25,27,37H,11,13-15,17-22,26,28-31H2,1-2H3,(H,52,53)(H,54,58) | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
Similars
| US Patent
| <0.0100 | 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)) | BDBM189754
(US10213433, Compound 324 | US11369599, Compound 32...)Show SMILES O[C@H]1CC[C@H](CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CCC(F)(F)C3)c3ccc(Cl)cc3)CC2)CC1 |wU:4.4,wD:1.0,t:47,(-11.34,6.22,;-9.8,6.22,;-9.03,4.89,;-7.49,4.89,;-6.72,6.22,;-5.18,6.22,;-4.41,7.56,;-2.87,7.56,;-2.1,6.22,;-.56,6.22,;.21,7.56,;-.56,8.89,;-2.1,8.89,;-2.87,10.22,;-2.1,11.56,;-4.41,10.22,;1.75,7.56,;1.75,9.1,;3.29,7.56,;1.75,6.02,;3.08,5.25,;4.42,6.02,;3.08,3.71,;4.42,2.94,;4.42,1.4,;3.08,.63,;1.75,1.4,;1.75,2.94,;.42,3.71,;-.92,2.94,;-.92,1.4,;-2.25,.63,;-3.58,1.4,;-5.05,.92,;-5.95,2.17,;-5.05,3.41,;-3.58,2.94,;-2.25,3.71,;3.08,-.91,;4.42,-1.68,;4.42,-3.22,;3.08,-3.99,;3.08,-5.53,;4.42,-6.3,;4.42,-7.84,;5.75,-8.61,;7.08,-7.84,;7.08,-6.3,;8.62,-6.25,;7.9,-5,;5.75,-5.53,;3.08,-8.61,;3.08,-10.15,;1.75,-10.92,;.42,-10.15,;-.92,-10.92,;.42,-8.61,;1.75,-7.84,;1.75,-3.22,;1.75,-1.68,;-7.49,7.56,;-9.03,7.56,)| Show InChI InChI=1S/C44H46ClF2N7O7S/c45-32-5-3-29(4-6-32)37-13-15-44(46,47)24-31(37)27-52-17-19-53(20-18-52)33-7-11-38(41(22-33)61-35-21-30-14-16-48-42(30)50-26-35)43(56)51-62(59,60)36-10-12-39(40(23-36)54(57)58)49-25-28-1-8-34(55)9-2-28/h3-7,10-12,14,16,21-23,26,28,34,49,55H,1-2,8-9,13,15,17-20,24-25,27H2,(H,48,50)(H,51,56)/t28-,34- | 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)) | BDBM189755
(US10213433, Compound 325 | US11369599, Compound 32...)Show SMILES FC1(COc2ccc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CCC4(CCN(CC4)C4COC4)C3)c3ccc(Cl)cc3)CC2)CCOCC1 |t:42| Show InChI InChI=1S/C50H55Cl2FN6O7S/c51-37-3-1-34(2-4-37)42-9-11-49(12-17-58(18-13-49)39-31-64-32-39)28-36(42)30-57-19-21-59(22-20-57)38-5-7-43(46(26-38)66-40-25-35-10-16-54-47(35)55-29-40)48(60)56-67(61,62)41-6-8-45(44(52)27-41)65-33-50(53)14-23-63-24-15-50/h1-8,10,16,25-27,29,39H,9,11-15,17-24,28,30-33H2,(H,54,55)(H,56,60) | 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)) | BDBM189756
(US10213433, Compound 326 | US11369599, Compound 32...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@@H]4CN(CCO4)C4CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61| Show InChI InChI=1S/C47H53ClN8O7S/c1-47(2)15-13-33(41(26-47)31-3-5-34(48)6-4-31)29-53-17-19-54(20-18-53)36-9-11-40(44(24-36)63-37-23-32-14-16-49-45(32)51-27-37)46(57)52-64(60,61)39-10-12-42(43(25-39)56(58)59)50-28-38-30-55(21-22-62-38)35-7-8-35/h3-6,9-12,14,16,23-25,27,35,38,50H,7-8,13,15,17-22,26,28-30H2,1-2H3,(H,49,51)(H,52,57)/t38-/m1/s1 | 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)) | BDBM189757
(US10213433, Compound 327 | US11369599, Compound 32...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@H]4CN(CCO4)C4CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61| Show InChI InChI=1S/C47H53ClN8O7S/c1-47(2)15-13-33(41(26-47)31-3-5-34(48)6-4-31)29-53-17-19-54(20-18-53)36-9-11-40(44(24-36)63-37-23-32-14-16-49-45(32)51-27-37)46(57)52-64(60,61)39-10-12-42(43(25-39)56(58)59)50-28-38-30-55(21-22-62-38)35-7-8-35/h3-6,9-12,14,16,23-25,27,35,38,50H,7-8,13,15,17-22,26,28-30H2,1-2H3,(H,49,51)(H,52,57)/t38-/m0/s1 | 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)) | BDBM189758
(US10213433, Compound 328 | US11369599, Compound 32...)Show SMILES [O-][N+](=O)c1cc(ccc1NCC1CCOCC1)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC3(CC3)CC2)c2ccc(Cl)cc2)CC1 |t:49| Show InChI InChI=1S/C45H48ClN7O7S/c46-34-3-1-31(2-4-34)39-26-45(14-15-45)13-9-33(39)29-51-17-19-52(20-18-51)35-5-7-38(42(24-35)60-36-23-32-10-16-47-43(32)49-28-36)44(54)50-61(57,58)37-6-8-40(41(25-37)53(55)56)48-27-30-11-21-59-22-12-30/h1-8,10,16,23-25,28,30,48H,9,11-15,17-22,26-27,29H2,(H,47,49)(H,50,54) | 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)) | BDBM189760
(US10213433, Compound 330 | US11369599, Compound 33...)Show SMILES [O-][N+](=O)c1cc(ccc1NCC1CN(CCO1)C1CC1)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC3(CC3)CC2)c2ccc(Cl)cc2)CC1 |t:53| | 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)) | BDBM356953
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC1(C)CCC(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)=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/C47H54ClN7O7S/c1-46(2)16-14-34(40(27-46)32-4-6-35(48)7-5-32)30-53-20-22-54(23-21-53)36-8-10-39(43(25-36)62-37-24-33-15-19-49-44(33)51-29-37)45(56)52-63(60,61)38-9-11-41(42(26-38)55(58)59)50-28-31-12-17-47(3,57)18-13-31/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-,47+ | 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)) | BDBM189769
(US10213433, Compound 340 | US11369599, Compound 34...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCC(CC4)N(CCC#N)C4CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:65,(11.49,-10.55,;10.67,-9.24,;12.21,-9.29,;10.67,-7.7,;9.34,-6.93,;8,-7.7,;6.67,-6.93,;6.67,-5.39,;8,-4.62,;8,-3.08,;6.67,-2.31,;5.33,-3.08,;5.33,-4.62,;6.67,-.77,;8,,;8,1.54,;6.67,2.31,;6.67,3.85,;5.33,4.62,;8,4.62,;8,6.16,;9.54,6.16,;6.46,6.16,;8,7.7,;6.67,8.47,;6.67,10.01,;8,10.78,;8,12.32,;6.67,13.09,;5.33,12.32,;4,13.09,;4,14.63,;5.33,15.4,;6.67,14.63,;2.67,15.4,;2.67,16.94,;1.33,17.71,;1.33,19.25,;1.33,20.79,;1.33,14.63,;.56,13.3,;-.21,14.63,;9.34,10.01,;9.34,8.47,;10.67,10.78,;10.67,12.32,;12,10.01,;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,;5.33,,;8,-9.24,;9.34,-10.01,;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,)| Show InChI InChI=1S/C51H58ClN9O6S/c1-51(2)20-18-36(45(31-51)34-4-6-37(52)7-5-34)33-58-24-26-59(27-25-58)41-14-16-44(48(29-41)67-42-28-35-19-22-54-49(35)55-32-42)50(62)57-68(65,66)43-15-17-46(47(30-43)61(63)64)56-38-8-10-39(11-9-38)60(23-3-21-53)40-12-13-40/h4-7,14-17,19,22,28-30,32,38-40,56H,3,8-13,18,20,23-27,31,33H2,1-2H3,(H,54,55)(H,57,62) | 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)) | BDBM356957
(N-({5-chloro-6-[(trans-4-hydroxy-4-methylcyclohexy...)Show SMILES C[C@@]1(O)CC[C@H](COc2ncc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC4(CC4)CC3)c3ccc(Cl)cc3)CC2)CC1 |wU:1.1,5.5,wD:1.0,t:46,(-3.29,-15.68,;-2.52,-14.35,;-1.75,-15.68,;-1.18,-13.58,;-1.18,-12.04,;-2.52,-11.27,;-2.52,-9.73,;-1.18,-8.96,;-1.18,-7.42,;-2.52,-6.65,;-2.52,-5.11,;-1.18,-4.34,;.15,-5.11,;.15,-6.65,;1.48,-7.42,;-1.18,-2.8,;-2.72,-2.8,;.36,-2.8,;-1.18,-1.26,;-2.52,-.49,;-3.85,-1.26,;-2.52,1.05,;-3.85,1.82,;-3.85,3.36,;-2.52,4.13,;-1.18,3.36,;-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,;-2.52,5.67,;-3.85,6.44,;-3.85,7.98,;-2.52,8.75,;-2.52,10.29,;-1.18,11.06,;-1.18,12.6,;.15,13.37,;1.48,12.6,;2.25,13.94,;3.02,12.6,;1.48,11.06,;.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,;-1.18,7.98,;-1.18,6.44,;-3.85,-12.04,;-3.85,-13.58,)| Show InChI InChI=1S/C46H50Cl2N6O6S/c1-45(56)12-8-30(9-13-45)29-59-44-40(48)24-37(27-51-44)61(57,58)52-43(55)38-7-6-35(23-41(38)60-36-22-32-11-17-49-42(32)50-26-36)54-20-18-53(19-21-54)28-33-10-14-46(15-16-46)25-39(33)31-2-4-34(47)5-3-31/h2-7,11,17,22-24,26-27,30,56H,8-10,12-16,18-21,25,28-29H2,1H3,(H,49,50)(H,52,55)/t30-,45+ | 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)) | BDBM189771
(US10213433, Compound 342 | US11369599, Compound 34...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCc5nccn5C4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:59| | 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)) | BDBM356959
(N-[(5-chloro-6-{[(1R,2S,4R,5R)-5-hydroxy-5-methylb...)Show SMILES C[C@@]1(O)C[C@H]2C[C@@H]1C[C@@H]2COc1ncc(cc1Cl)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1 |t:51| Show InChI InChI=1S/C47H52Cl2N6O6S/c1-46(2)12-10-31(40(24-46)29-4-6-35(48)7-5-29)27-54-14-16-55(17-15-54)36-8-9-39(42(21-36)61-37-20-30-11-13-50-43(30)51-25-37)44(56)53-62(58,59)38-22-41(49)45(52-26-38)60-28-33-19-34-18-32(33)23-47(34,3)57/h4-9,11,13,20-22,25-26,32-34,57H,10,12,14-19,23-24,27-28H2,1-3H3,(H,50,51)(H,53,56)/t32-,33-,34-,47-/m1/s1 | 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)) | BDBM356960
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OC[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/C47H53ClN6O8S/c1-46(2)16-14-34(40(27-46)32-4-6-35(48)7-5-32)29-52-20-22-53(23-21-52)36-8-10-39(43(25-36)62-37-24-33-15-19-49-44(33)50-28-37)45(55)51-63(59,60)38-9-11-42(41(26-38)54(57)58)61-30-31-12-17-47(3,56)18-13-31/h4-11,15,19,24-26,28,31,56H,12-14,16-18,20-23,27,29-30H2,1-3H3,(H,49,50)(H,51,55)/t31-,47- | 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)) | BDBM189773
(US10213433, Compound 345 | US11369599, Compound 34...)Show SMILES FC1(COc2ncc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC4(CC4)CC3)c3ccc(Cl)cc3)CC2)CCN(CC1)C1COC1 |t:42| Show InChI InChI=1S/C47H50Cl2FN7O6S/c48-34-3-1-31(2-4-34)40-24-46(10-11-46)9-7-33(40)27-55-17-19-57(20-18-55)35-5-6-39(42(22-35)63-37-21-32-8-14-51-43(32)52-25-37)44(58)54-64(59,60)38-23-41(49)45(53-26-38)62-30-47(50)12-15-56(16-13-47)36-28-61-29-36/h1-6,8,14,21-23,25-26,36H,7,9-13,15-20,24,27-30H2,(H,51,52)(H,54,58) | 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)) | BDBM356966
(N-({5-chloro-6-[(cis-1-fluoro-4-hydroxycyclohexyl)...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OC[C@@]4(F)CC[C@H](O)CC4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:33.34,29.30,wD:29.29,c:57,(2.25,14.04,;1.48,12.71,;3.02,12.71,;1.48,11.17,;.15,10.39,;-1.18,11.17,;-2.52,10.39,;-2.52,8.86,;-3.85,8.08,;-3.85,6.55,;-2.52,5.78,;-1.18,6.55,;-1.18,8.08,;-2.52,4.23,;-3.85,3.46,;-3.85,1.93,;-2.52,1.16,;-2.52,-.38,;-3.85,-1.16,;-1.18,-1.16,;-1.18,-2.7,;-2.72,-2.7,;.36,-2.7,;-1.18,-4.23,;-2.52,-5,;-2.52,-6.55,;-1.18,-7.32,;-1.18,-8.86,;-2.52,-9.63,;-2.52,-11.17,;-1.18,-10.39,;-3.85,-11.93,;-3.85,-13.48,;-2.52,-14.24,;-2.52,-15.79,;-1.18,-13.48,;-1.18,-11.93,;.15,-6.55,;1.48,-7.32,;.15,-5,;-1.18,1.93,;.15,1.16,;1.48,1.93,;1.48,3.46,;2.82,4.23,;4.15,3.46,;5.61,3.94,;6.52,2.7,;5.61,1.45,;4.15,1.93,;2.82,1.16,;-1.18,3.46,;-1.18,12.71,;.15,13.48,;-2.52,13.48,;-3.85,12.71,;-5.19,13.48,;-5.19,15.01,;-6.52,15.79,;-3.85,15.79,;-2.52,15.01,)| Show InChI InChI=1S/C45H49Cl2FN6O6S/c1-44(2)13-9-31(38(24-44)29-3-5-32(46)6-4-29)27-53-17-19-54(20-18-53)33-7-8-37(40(22-33)60-35-21-30-12-16-49-41(30)50-25-35)42(56)52-61(57,58)36-23-39(47)43(51-26-36)59-28-45(48)14-10-34(55)11-15-45/h3-8,12,16,21-23,25-26,34,55H,9-11,13-15,17-20,24,27-28H2,1-2H3,(H,49,50)(H,52,56)/t34-,45+ | 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)) | BDBM189779
(US10213433, Compound 351 | US11369599, Compound 35...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4CCC5(COC5)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61| Show InChI InChI=1S/C48H53ClN6O8S/c1-47(2)15-13-35(41(26-47)33-3-5-36(49)6-4-33)28-53-19-21-54(22-20-53)37-7-9-40(44(24-37)63-38-23-34-14-18-50-45(34)51-27-38)46(56)52-64(59,60)39-8-10-43(42(25-39)55(57)58)62-29-32-11-16-48(17-12-32)30-61-31-48/h3-10,14,18,23-25,27,32H,11-13,15-17,19-22,26,28-31H2,1-2H3,(H,50,51)(H,52,56) | 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)) | BDBM189781
(US10213433, Compound 353 | US11369599, Compound 35...)Show SMILES [O-][N+](=O)c1cc(ccc1NCC1CCOCC1)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CCC(CF)(CF)C2)c2ccc(Cl)cc2)CC1 |t:49| Show InChI InChI=1S/C45H48ClF2N7O7S/c46-34-3-1-31(2-4-34)38-9-13-45(28-47,29-48)24-33(38)27-53-15-17-54(18-16-53)35-5-7-39(42(22-35)62-36-21-32-10-14-49-43(32)51-26-36)44(56)52-63(59,60)37-6-8-40(41(23-37)55(57)58)50-25-30-11-19-61-20-12-30/h1-8,10,14,21-23,26,30,50H,9,11-13,15-20,24-25,27-29H2,(H,49,51)(H,52,56) | 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)) | BDBM189782
(US10213433, Compound 354 | US11369599, Compound 35...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4CN(CCO4)C4CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61| | 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)) | BDBM189785
(US10213433, Compound 357 | US11369599, Compound 35...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCN(CC4)C4COC4)c(c3)C#N)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:62| Show InChI InChI=1S/C49H53ClFN7O6S/c1-48(2)13-11-35(43(26-48)33-3-5-37(50)6-4-33)29-56-19-21-58(22-20-56)38-7-9-42(45(25-38)64-40-23-34-12-16-53-46(34)54-28-40)47(59)55-65(60,61)41-8-10-44(36(24-41)27-52)63-32-49(51)14-17-57(18-15-49)39-30-62-31-39/h3-10,12,16,23-25,28,39H,11,13-15,17-22,26,29-32H2,1-2H3,(H,53,54)(H,55,59) | 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)) | BDBM356974
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC[C@@]1(O)CC[C@H](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 |wU:2.2,6.6,wD:2.1,t:49,(-.21,-15.68,;-1.75,-15.68,;-2.52,-14.35,;-3.29,-15.68,;-1.18,-13.58,;-1.18,-12.04,;-2.52,-11.27,;-2.52,-9.73,;-1.18,-8.96,;-1.18,-7.42,;-2.52,-6.65,;-2.52,-5.11,;-1.18,-4.34,;.15,-5.11,;.15,-6.65,;1.48,-7.42,;2.82,-6.65,;1.48,-8.96,;-1.18,-2.8,;-2.72,-2.8,;.36,-2.8,;-1.18,-1.26,;-2.52,-.49,;-3.85,-1.26,;-2.52,1.05,;-3.85,1.82,;-3.85,3.36,;-2.52,4.13,;-1.18,3.36,;-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,;-2.52,5.67,;-3.85,6.44,;-3.85,7.98,;-2.52,8.75,;-2.52,10.29,;-1.18,11.06,;-1.18,12.6,;.15,13.37,;1.48,12.6,;2.25,13.94,;3.02,12.6,;1.48,11.06,;.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,;-1.18,7.98,;-1.18,6.44,;-3.85,-12.04,;-3.85,-13.58,)| Show InChI InChI=1S/C48H56ClN7O7S/c1-4-48(58)18-13-32(14-19-48)29-51-42-12-10-39(27-43(42)56(59)60)64(61,62)53-46(57)40-11-9-37(26-44(40)63-38-25-34-16-20-50-45(34)52-30-38)55-23-21-54(22-24-55)31-35-15-17-47(2,3)28-41(35)33-5-7-36(49)8-6-33/h5-12,16,20,25-27,30,32,51,58H,4,13-15,17-19,21-24,28-29,31H2,1-3H3,(H,50,52)(H,53,57)/t32-,48+ | 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)) | BDBM356975
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC[C@]1(O)CC[C@H](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 |wU:2.1,6.6,wD:2.2,t:49,(-.21,-15.68,;-1.75,-15.68,;-2.52,-14.35,;-3.29,-15.68,;-1.18,-13.58,;-1.18,-12.04,;-2.52,-11.27,;-2.52,-9.73,;-1.18,-8.96,;-1.18,-7.42,;-2.52,-6.65,;-2.52,-5.11,;-1.18,-4.34,;.15,-5.11,;.15,-6.65,;1.48,-7.42,;2.82,-6.65,;1.48,-8.96,;-1.18,-2.8,;-2.72,-2.8,;.36,-2.8,;-1.18,-1.26,;-2.52,-.49,;-3.85,-1.26,;-2.52,1.05,;-3.85,1.82,;-3.85,3.36,;-2.52,4.13,;-1.18,3.36,;-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,;-2.52,5.67,;-3.85,6.44,;-3.85,7.98,;-2.52,8.75,;-2.52,10.29,;-1.18,11.06,;-1.18,12.6,;.15,13.37,;1.48,12.6,;2.25,13.94,;3.02,12.6,;1.48,11.06,;.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,;-1.18,7.98,;-1.18,6.44,;-3.85,-12.04,;-3.85,-13.58,)| Show InChI InChI=1S/C48H56ClN7O7S/c1-4-48(58)18-13-32(14-19-48)29-51-42-12-10-39(27-43(42)56(59)60)64(61,62)53-46(57)40-11-9-37(26-44(40)63-38-25-34-16-20-50-45(34)52-30-38)55-23-21-54(22-24-55)31-35-15-17-47(2,3)28-41(35)33-5-7-36(49)8-6-33/h5-12,16,20,25-27,30,32,51,58H,4,13-15,17-19,21-24,28-29,31H2,1-3H3,(H,50,52)(H,53,57)/t32-,48- | 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)) | BDBM189787
(US10213433, Compound 360 | US11369599, Compound 36...)Show SMILES COCC1(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:7| | 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)) | BDBM189788
(US10213433, Compound 361 | US11369599, Compound 36...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@H]4CN(CCO4)C4COC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:62| Show InChI InChI=1S/C47H53ClN8O8S/c1-47(2)13-11-33(41(24-47)31-3-5-34(48)6-4-31)27-53-15-17-54(18-16-53)35-7-9-40(44(22-35)64-37-21-32-12-14-49-45(32)51-25-37)46(57)52-65(60,61)39-8-10-42(43(23-39)56(58)59)50-26-38-28-55(19-20-63-38)36-29-62-30-36/h3-10,12,14,21-23,25,36,38,50H,11,13,15-20,24,26-30H2,1-2H3,(H,49,51)(H,52,57)/t38-/m0/s1 | 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)) | BDBM189513
(US10213433, Compound 65 | US11369599, Compound 65 ...)Show SMILES CN1CCC(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:47| Show InChI InChI=1S/C46H53ClN8O6S/c1-46(2)16-12-34(40(27-46)32-4-6-35(47)7-5-32)30-53-20-22-54(23-21-53)36-8-10-39(43(25-36)61-37-24-33-13-17-48-44(33)50-29-37)45(56)51-62(59,60)38-9-11-41(42(26-38)55(57)58)49-28-31-14-18-52(3)19-15-31/h4-11,13,17,24-26,29,31,49H,12,14-16,18-23,27-28,30H2,1-3H3,(H,48,50)(H,51,56) | 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)) | BDBM189748
(US10213433, Compound 318 | US11369599, Compound 31...)Show SMILES CCN(C)C(=O)N1CCOC(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 |t:53| | 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)) | BDBM189749
(US10213433, Compound 319 | US11369599, Compound 31...)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(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61| | 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)) | BDBM189750
(US10213433, Compound 320 | US11369599, Compound 32...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCN(C4CC4)C4CCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:62| Show InChI InChI=1S/C49H57ClN8O6S/c1-49(2)19-17-35(43(30-49)33-7-9-36(50)10-8-33)32-55-23-25-56(26-24-55)39-13-15-42(46(28-39)64-40-27-34-18-21-52-47(34)53-31-40)48(59)54-65(62,63)41-14-16-44(45(29-41)58(60)61)51-20-4-22-57(38-11-12-38)37-5-3-6-37/h7-10,13-16,18,21,27-29,31,37-38,51H,3-6,11-12,17,19-20,22-26,30,32H2,1-2H3,(H,52,53)(H,54,59) | 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)) | BDBM189751
(US10213433, Compound 321 | US11369599, Compound 32...)Show SMILES [O-][N+](=O)c1cc(ccc1NCC1CCOCC1)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CCC(F)(F)C2)c2ccc(Cl)cc2)CC1 |t:49| Show InChI InChI=1S/C43H44ClF2N7O7S/c44-32-3-1-29(2-4-32)36-9-13-43(45,46)24-31(36)27-51-15-17-52(18-16-51)33-5-7-37(40(22-33)60-34-21-30-10-14-47-41(30)49-26-34)42(54)50-61(57,58)35-6-8-38(39(23-35)53(55)56)48-25-28-11-19-59-20-12-28/h1-8,10,14,21-23,26,28,48H,9,11-13,15-20,24-25,27H2,(H,47,49)(H,50,54) | 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)) | BDBM189629
(US10213433, Compound 192 | US11369599, Compound 19...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCN(CC4)C4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:65| Show InChI InChI=1S/C50H57ClFN7O8S/c1-49(2)15-11-36(43(30-49)34-3-5-37(51)6-4-34)32-56-21-23-58(24-22-56)39-7-9-42(46(28-39)67-40-27-35-12-18-53-47(35)54-31-40)48(60)55-68(63,64)41-8-10-45(44(29-41)59(61)62)66-33-50(52)16-19-57(20-17-50)38-13-25-65-26-14-38/h3-10,12,18,27-29,31,38H,11,13-17,19-26,30,32-33H2,1-2H3,(H,53,54)(H,55,60) | 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)) | BDBM189630
(US10213433, Compound 193 | US11369599, Compound 19...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCN(CC4)C4CCOC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:64| | 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)) | BDBM189631
(US10213433, Compound 194 | US11369599, Compound 19...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCN(CC4)S(C)(=O)=O)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:62| Show InChI InChI=1S/C46H51ClFN7O9S2/c1-45(2)14-12-33(39(27-45)31-4-6-34(47)7-5-31)29-52-20-22-53(23-21-52)35-8-10-38(42(25-35)64-36-24-32-13-17-49-43(32)50-28-36)44(56)51-66(61,62)37-9-11-41(40(26-37)55(57)58)63-30-46(48)15-18-54(19-16-46)65(3,59)60/h4-11,13,17,24-26,28H,12,14-16,18-23,27,29-30H2,1-3H3,(H,49,50)(H,51,56) | 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)) | BDBM356813
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@H]4CCN(C4)C4COC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61| Show InChI InChI=1S/C47H53ClN8O7S/c1-47(2)14-11-34(41(24-47)32-3-5-35(48)6-4-32)28-53-17-19-54(20-18-53)36-7-9-40(44(22-36)63-38-21-33-12-15-49-45(33)51-26-38)46(57)52-64(60,61)39-8-10-42(43(23-39)56(58)59)50-25-31-13-16-55(27-31)37-29-62-30-37/h3-10,12,15,21-23,26,31,37,50H,11,13-14,16-20,24-25,27-30H2,1-2H3,(H,49,51)(H,52,57)/t31-/m1/s1 | 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)) | BDBM189558
(US10213433, Compound 196 | US11369599, Compound 12...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OC[C@H]4CC[C@H](O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:29.29,wD:32.33,c:58,(7.36,-9.37,;6.55,-8.07,;8.09,-8.12,;6.55,-6.53,;5.21,-5.76,;3.88,-6.53,;2.55,-5.76,;2.55,-4.22,;3.88,-3.45,;3.88,-1.91,;2.55,-1.14,;1.21,-1.91,;1.21,-3.45,;2.55,.4,;3.88,1.17,;3.88,2.71,;2.55,3.48,;2.55,5.02,;3.88,5.79,;1.21,5.79,;1.21,7.33,;1.21,8.87,;2.75,7.33,;-.33,7.33,;-1.1,6,;-2.64,6,;-3.41,7.33,;-4.95,7.33,;-5.72,6,;-7.26,6,;-8.03,4.67,;-9.57,4.67,;-10.34,6,;-11.88,6,;-9.57,7.33,;-8.03,7.33,;-2.64,8.67,;-1.1,8.67,;-3.41,10,;-2.64,11.34,;-4.95,10,;1.21,2.71,;-.12,3.48,;-1.46,2.71,;-1.46,1.17,;-2.79,.4,;-4.12,1.17,;-5.59,.7,;-6.49,1.94,;-5.59,3.19,;-4.12,2.71,;-2.79,3.48,;1.21,1.17,;3.88,-8.07,;5.21,-8.84,;2.55,-8.84,;2.55,-10.38,;1.21,-11.15,;-.12,-10.38,;-1.46,-11.15,;-.12,-8.84,;1.21,-8.07,)| Show InChI InChI=1S/C46H51ClN6O8S/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)61-37-23-32-16-18-48-44(32)49-27-37)45(55)50-62(58,59)38-12-14-42(41(25-38)53(56)57)60-29-30-3-10-36(54)11-4-30/h5-9,12-14,16,18,23-25,27,30,36,54H,3-4,10-11,15,17,19-22,26,28-29H2,1-2H3,(H,48,49)(H,50,55)/t30-,36- | 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)) | BDBM189634
(US10213433, Compound 197 | US11369599, Compound 19...)Show SMILES CN(C)CCCOc1ccc(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:53| Show InChI InChI=1S/C51H57ClN8O7S/c1-51(2)20-18-38(45(31-51)36-8-10-39(52)11-9-36)34-58-23-25-59(26-24-58)40-12-16-44(48(29-40)67-42-28-37-19-21-53-49(37)55-33-42)50(61)56-68(64,65)43-15-17-46(47(30-43)60(62)63)54-32-35-6-13-41(14-7-35)66-27-5-22-57(3)4/h6-17,19,21,28-30,33,54H,5,18,20,22-27,31-32,34H2,1-4H3,(H,53,55)(H,56,61) | 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)) | BDBM189635
(US10213433, Compound 198 | US11369599, Compound 19...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCc4ccc(OCCN5CCOCC5)cc4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:67| Show InChI InChI=1S/C52H57ClN8O8S/c1-52(2)17-15-39(46(32-52)37-5-7-40(53)8-6-37)35-59-19-21-60(22-20-59)41-9-13-45(49(30-41)69-43-29-38-16-18-54-50(38)56-34-43)51(62)57-70(65,66)44-12-14-47(48(31-44)61(63)64)55-33-36-3-10-42(11-4-36)68-28-25-58-23-26-67-27-24-58/h3-14,16,18,29-31,34,55H,15,17,19-28,32-33,35H2,1-2H3,(H,54,56)(H,57,62) | 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)) | BDBM356817
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC45CC6CC(C4)C(O)C(C6)C5)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:64,TLB:38:37:32.31.30:34,THB:35:37:30:33.32.34,35:33:30:39.37.38,38:31:39.37.35:34,36:35:32.31.30:34,(2.25,13.74,;1.48,12.4,;3.02,12.4,;1.48,10.86,;.15,10.09,;-1.18,10.86,;-2.52,10.09,;-2.52,8.55,;-3.85,7.78,;-3.85,6.24,;-2.52,5.47,;-1.18,6.24,;-1.18,7.78,;-2.52,3.93,;-3.85,3.16,;-3.85,1.62,;-2.52,.85,;-2.52,-.69,;-3.85,-1.46,;-1.18,-1.46,;-1.18,-3,;-2.72,-3,;.36,-3,;-1.18,-4.54,;-2.52,-5.31,;-2.52,-6.85,;-1.18,-7.62,;-1.18,-9.16,;-2.52,-9.93,;-2.52,-11.47,;-1.02,-11.48,;-.26,-12.78,;-2.55,-12.06,;-4.82,-12.82,;-4.06,-11.48,;-4.03,-14.15,;-4.8,-15.48,;-2.49,-14.13,;-.99,-14.09,;-1.74,-12.79,;.15,-6.85,;.15,-5.31,;1.48,-7.62,;2.82,-6.85,;1.48,-9.16,;-1.18,1.62,;.15,.85,;1.48,1.62,;1.48,3.16,;2.82,3.93,;4.15,3.16,;5.61,3.64,;6.52,2.39,;5.61,1.15,;4.15,1.62,;2.82,.85,;-1.18,3.16,;-1.18,12.4,;.15,13.17,;-2.52,13.17,;-3.85,12.4,;-5.19,13.17,;-5.19,14.71,;-6.52,15.48,;-3.85,15.48,;-2.52,14.71,)| | 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)) | BDBM356817
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC45CC6CC(C4)C(O)C(C6)C5)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:64,TLB:38:37:32.31.30:34,THB:35:37:30:33.32.34,35:33:30:39.37.38,38:31:39.37.35:34,36:35:32.31.30:34,(2.25,13.74,;1.48,12.4,;3.02,12.4,;1.48,10.86,;.15,10.09,;-1.18,10.86,;-2.52,10.09,;-2.52,8.55,;-3.85,7.78,;-3.85,6.24,;-2.52,5.47,;-1.18,6.24,;-1.18,7.78,;-2.52,3.93,;-3.85,3.16,;-3.85,1.62,;-2.52,.85,;-2.52,-.69,;-3.85,-1.46,;-1.18,-1.46,;-1.18,-3,;-2.72,-3,;.36,-3,;-1.18,-4.54,;-2.52,-5.31,;-2.52,-6.85,;-1.18,-7.62,;-1.18,-9.16,;-2.52,-9.93,;-2.52,-11.47,;-1.02,-11.48,;-.26,-12.78,;-2.55,-12.06,;-4.82,-12.82,;-4.06,-11.48,;-4.03,-14.15,;-4.8,-15.48,;-2.49,-14.13,;-.99,-14.09,;-1.74,-12.79,;.15,-6.85,;.15,-5.31,;1.48,-7.62,;2.82,-6.85,;1.48,-9.16,;-1.18,1.62,;.15,.85,;1.48,1.62,;1.48,3.16,;2.82,3.93,;4.15,3.16,;5.61,3.64,;6.52,2.39,;5.61,1.15,;4.15,1.62,;2.82,.85,;-1.18,3.16,;-1.18,12.4,;.15,13.17,;-2.52,13.17,;-3.85,12.4,;-5.19,13.17,;-5.19,14.71,;-6.52,15.48,;-3.85,15.48,;-2.52,14.71,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <0.0100 | 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)) | BDBM189638
(US10213433, Compound 202 | US11369599, Compound 20...)Show SMILES CN1CC(CC1=O)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1 |t:49| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| <0.0100 | 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)) | BDBM356821
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4C[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 |c:61,TLB:37:36:32:29.30,28:29:32:34.36,THB:35:34:32:29.30| Show InChI InChI=1S/C47H51ClN6O9S/c1-47(2)13-11-30(39(24-47)28-3-5-33(48)6-4-28)26-52-15-17-53(18-16-52)34-7-9-37(42(22-34)63-35-20-29-12-14-49-45(29)50-25-35)46(57)51-64(60,61)36-8-10-41(40(23-36)54(58)59)62-27-32-19-31-21-38(32)44(56)43(31)55/h3-10,12,14,20,22-23,25,31-32,38,43-44,55-56H,11,13,15-19,21,24,26-27H2,1-2H3,(H,49,50)(H,51,57)/t31-,32?,38-,43-,44+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <0.0100 | 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)) | BDBM356822
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4C[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 |c:61,TLB:37:36:32:29.30,28:29:32:34.36,THB:35:34:32:29.30| Show InChI InChI=1S/C47H51ClN6O9S/c1-47(2)13-11-30(39(24-47)28-3-5-33(48)6-4-28)26-52-15-17-53(18-16-52)34-7-9-37(42(22-34)63-35-20-29-12-14-49-45(29)50-25-35)46(57)51-64(60,61)36-8-10-41(40(23-36)54(58)59)62-27-32-19-31-21-38(32)44(56)43(31)55/h3-10,12,14,20,22-23,25,31-32,38,43-44,55-56H,11,13,15-19,21,24,26-27H2,1-2H3,(H,49,50)(H,51,57)/t31-,32?,38-,43+,44-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| US Patent
| <0.0100 | 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)) | BDBM189639
(US10213433, Compound 205 | US11369599, Compound 20...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4CCCC(=O)C4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:58| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| <0.0100 | 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 | |
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