Found 451 hits with Last Name = 'catron' and Initial = 'n' 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)) | 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
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)) | 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)) | 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
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| 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)) | 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
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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)) | 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
GoogleScholar
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 | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM209097
(US9266877, 43)Show SMILES Cc1c(cnn1CC1CCCCC1)-c1ccc(nc1C(O)=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1 Show InChI InChI=1S/C34H34N6O3S/c1-21-26(18-35-40(21)19-22-8-3-2-4-9-22)24-14-15-30(37-31(24)33(42)43)39-17-16-23-10-7-11-25(27(23)20-39)32(41)38-34-36-28-12-5-6-13-29(28)44-34/h5-7,10-15,18,22H,2-4,8-9,16-17,19-20H2,1H3,(H,42,43)(H,36,38,41) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide probe binding to BCL-xl (unknown origin) incubated for 1 hr by TR-FRET assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.9b00568
BindingDB Entry DOI: 10.7270/Q2542S8D |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189791
(US10213433, Compound 369 | US11369599, Compound 36...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57| Show InChI InChI=1S/C44H49ClN8O7S/c1-44(2)13-9-32(38(24-44)30-3-5-33(45)6-4-30)28-51-15-17-52(18-16-51)34-7-8-37(40(22-34)60-35-21-31-10-14-46-41(31)48-26-35)43(54)50-61(57,58)36-23-39(53(55)56)42(49-27-36)47-25-29-11-19-59-20-12-29/h3-8,10,14,21-23,26-27,29H,9,11-13,15-20,24-25,28H2,1-2H3,(H,46,48)(H,47,49)(H,50,54) | 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)) | BDBM189792
(US10213433, Compound 365 | US11369599, Compound 36...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCC5(COC5)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61| Show InChI InChI=1S/C48H54ClN7O7S/c1-47(2)15-13-35(41(26-47)33-3-5-36(49)6-4-33)29-54-19-21-55(22-20-54)37-7-9-40(44(24-37)63-38-23-34-14-18-50-45(34)52-28-38)46(57)53-64(60,61)39-8-10-42(43(25-39)56(58)59)51-27-32-11-16-48(17-12-32)30-62-31-48/h3-10,14,18,23-25,28,32,51H,11-13,15-17,19-22,26-27,29-31H2,1-2H3,(H,50,52)(H,53,57) | 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)) | BDBM189791
(US10213433, Compound 369 | US11369599, Compound 36...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57| Show InChI InChI=1S/C44H49ClN8O7S/c1-44(2)13-9-32(38(24-44)30-3-5-33(45)6-4-30)28-51-15-17-52(18-16-51)34-7-8-37(40(22-34)60-35-21-31-10-14-46-41(31)48-26-35)43(54)50-61(57,58)36-23-39(53(55)56)42(49-27-36)47-25-29-11-19-59-20-12-29/h3-8,10,14,21-23,26-27,29H,9,11-13,15-20,24-25,28H2,1-2H3,(H,46,48)(H,47,49)(H,50,54) | 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 | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM50162797
(CHEMBL3793424)Show SMILES Cc1c(cnn1CC12CC3CC(CC(C3)C1)C2)-c1ccc(nc1C(O)=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1 |TLB:14:9:16:12.13.15,14:13:16:10.9.8,THB:12:11:8:14.13.15,12:13:10.11.16:8| Show InChI InChI=1S/C38H38N6O3S/c1-22-29(19-39-44(22)21-38-16-23-13-24(17-38)15-25(14-23)18-38)27-9-10-33(41-34(27)36(46)47)43-12-11-26-5-4-6-28(30(26)20-43)35(45)42-37-40-31-7-2-3-8-32(31)48-37/h2-10,19,23-25H,11-18,20-21H2,1H3,(H,46,47)(H,40,42,45) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| <0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide probe binding to BCL-xl (unknown origin) incubated for 1 hr by TR-FRET assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.9b00568
BindingDB Entry DOI: 10.7270/Q2542S8D |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM50561528
(CHEMBL4762875)Show SMILES COC12CC3CC(CC(Cn4ncc(c4C)-c4ccc(nc4C(O)=O)N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)(C3)C1)C2 |TLB:1:2:5.4.47:7,5:6:4.3.47:48,THB:5:4:6.49.7:48,3:4:7:49.2.48,3:2:5.4.47:7| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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PubMed
| <0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide probe binding to BCL-xl (unknown origin) incubated for 1 hr by TR-FRET assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.9b00568
BindingDB Entry DOI: 10.7270/Q2542S8D |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189688
(US10213433, Compound 258 | US11369599, Compound 25...)Show SMILES CN(C)CC(=O)N1CCO[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)C1 |t:53| Show InChI InChI=1S/C48H56ClN9O8S/c1-48(2)15-13-34(41(26-48)32-5-7-35(49)8-6-32)29-55-17-19-56(20-18-55)36-9-11-40(44(24-36)66-37-23-33-14-16-50-46(33)52-27-37)47(60)53-67(63,64)39-10-12-42(43(25-39)58(61)62)51-28-38-30-57(21-22-65-38)45(59)31-54(3)4/h5-12,14,16,23-25,27,38,51H,13,15,17-22,26,28-31H2,1-4H3,(H,50,52)(H,53,60)/t38-/m1/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)) | BDBM189689
(US10213433, Compound 259 | US11369599, Compound 25...)Show SMILES CN(C)CC(=O)N1CCO[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)C1 |t:53| Show InChI InChI=1S/C48H56ClN9O8S/c1-48(2)15-13-34(41(26-48)32-5-7-35(49)8-6-32)29-55-17-19-56(20-18-55)36-9-11-40(44(24-36)66-37-23-33-14-16-50-46(33)52-27-37)47(60)53-67(63,64)39-10-12-42(43(25-39)58(61)62)51-28-38-30-57(21-22-65-38)45(59)31-54(3)4/h5-12,14,16,23-25,27,38,51H,13,15,17-22,26,28-31H2,1-4H3,(H,50,52)(H,53,60)/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)) | BDBM189692
(US10213433, Compound 262 | US11369599, Compound 26...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@@H]4CCN(CC#N)C4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:58| Show InChI InChI=1S/C45H48ClN9O6S/c1-45(2)14-11-32(39(26-45)30-3-5-33(46)6-4-30)28-53-19-21-54(22-20-53)35-7-9-38(42(24-35)61-36-23-31-12-16-48-43(31)49-27-36)44(56)51-62(59,60)37-8-10-40(41(25-37)55(57)58)50-34-13-17-52(29-34)18-15-47/h3-10,12,16,23-25,27,34,50H,11,13-14,17-22,26,28-29H2,1-2H3,(H,48,49)(H,51,56)/t34-/m1/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)) | BDBM189695
(US10213433, Compound 265 | US11369599, Compound 26...)Show SMILES [O-][N+](=O)c1cc(ccc1NCC1CCOCC1)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc2[nH]ccc2c1)N1CCN(CC2=C(CCC3(CCN(CC3)C(CF)CF)C2)c2ccc(Cl)cc2)CC1 |t:49| Show InChI InChI=1S/C50H57ClF2N8O7S/c51-38-3-1-35(2-4-38)43-9-13-50(14-17-59(18-15-50)40(29-52)30-53)28-37(43)33-58-19-21-60(22-20-58)39-5-7-44(47(26-39)68-41-25-36-10-16-54-48(36)56-32-41)49(62)57-69(65,66)42-6-8-45(46(27-42)61(63)64)55-31-34-11-23-67-24-12-34/h1-8,10,16,25-27,32,34,40,55H,9,11-15,17-24,28-31,33H2,(H,54,56)(H,57,62) | 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)) | BDBM189696
(US10213433, Compound 266 | US11369599, Compound 26...)Show SMILES CC(C)N1CCC2(CC1)CCC(=C(CN1CCN(CC1)c1ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c1)C2)c1ccc(Cl)cc1 |t:12| Show InChI InChI=1S/C50H59ClN8O7S/c1-34(2)57-19-16-50(17-20-57)15-11-43(36-3-5-39(51)6-4-36)38(30-50)33-56-21-23-58(24-22-56)40-7-9-44(47(28-40)66-41-27-37-12-18-52-48(37)54-32-41)49(60)55-67(63,64)42-8-10-45(46(29-42)59(61)62)53-31-35-13-25-65-26-14-35/h3-10,12,18,27-29,32,34-35,53H,11,13-17,19-26,30-31,33H2,1-2H3,(H,52,54)(H,55,60) | 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)) | BDBM189698
(US10213433, Compound 268 | US11369599, Compound 26...)Show SMILES CC(C)N1CCC2(CC1)CCC(=C(CN1CCN(CC1)c1ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c1)C2)c1ccc(Cl)cc1 |t:12| Show InChI InChI=1S/C49H57Cl2N7O6S/c1-33(2)57-17-14-49(15-18-57)13-9-42(35-3-5-38(50)6-4-35)37(28-49)31-56-19-21-58(22-20-56)39-7-8-43(45(26-39)64-40-25-36-10-16-52-46(36)53-29-40)47(59)55-65(60,61)41-27-44(51)48(54-30-41)63-32-34-11-23-62-24-12-34/h3-8,10,16,25-27,29-30,33-34H,9,11-15,17-24,28,31-32H2,1-2H3,(H,52,53)(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)) | BDBM189700
(US10213433, Compound 270 | US11369599, Compound 27...)Show SMILES CN(C)CC(=O)N1CCC(F)(COc2ncc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:51| Show InChI InChI=1S/C48H55Cl2FN8O6S/c1-47(2)13-11-34(40(26-47)32-5-7-35(49)8-6-32)29-57-19-21-58(22-20-57)36-9-10-39(42(24-36)65-37-23-33-12-16-52-44(33)53-27-37)45(61)55-66(62,63)38-25-41(50)46(54-28-38)64-31-48(51)14-17-59(18-15-48)43(60)30-56(3)4/h5-10,12,16,23-25,27-28H,11,13-15,17-22,26,29-31H2,1-4H3,(H,52,53)(H,55,61) | 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)) | BDBM189705
(US10213433, Compound 275 | US11369599, Compound 27...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCCOC4CCOC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c: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)) | BDBM189706
(US10213433, Compound 276 | US11369599, Compound 27...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@H]4CC[C@@H](CC4)C#N)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:29.29,wD:32.36,c:59,(8.2,-9.06,;7.39,-7.76,;8.93,-7.81,;7.39,-6.22,;6.05,-5.45,;4.72,-6.22,;3.39,-5.45,;3.39,-3.91,;4.72,-3.14,;4.72,-1.6,;3.39,-.83,;2.05,-1.6,;2.05,-3.14,;3.39,.71,;4.72,1.48,;4.72,3.02,;3.39,3.79,;3.39,5.33,;4.72,6.1,;2.05,6.1,;2.05,7.64,;2.05,9.18,;3.59,7.64,;.51,7.64,;-.26,6.31,;-1.8,6.31,;-2.57,7.64,;-4.11,7.64,;-4.88,6.31,;-6.42,6.31,;-7.19,4.97,;-8.73,4.97,;-9.5,6.31,;-8.73,7.64,;-7.19,7.64,;-11.04,6.31,;-12.58,6.31,;-1.8,8.98,;-.26,8.98,;-2.57,10.31,;-1.8,11.64,;-4.11,10.31,;2.05,3.02,;.72,3.79,;-.61,3.02,;-.61,1.48,;-1.95,.71,;-3.28,1.48,;-4.75,1.01,;-5.65,2.25,;-4.75,3.5,;-3.28,3.02,;-1.95,3.79,;2.05,1.48,;4.72,-7.76,;6.05,-8.53,;3.39,-8.53,;3.39,-10.07,;2.05,-10.84,;.72,-10.07,;-.61,-10.84,;.72,-8.53,;2.05,-7.76,)| Show InChI InChI=1S/C47H51ClN8O6S/c1-47(2)17-15-35(41(26-47)33-7-9-36(48)10-8-33)30-54-19-21-55(22-20-54)37-11-13-40(44(24-37)62-38-23-34-16-18-50-45(34)52-29-38)46(57)53-63(60,61)39-12-14-42(43(25-39)56(58)59)51-28-32-5-3-31(27-49)4-6-32/h7-14,16,18,23-25,29,31-32,51H,3-6,15,17,19-22,26,28,30H2,1-2H3,(H,50,52)(H,53,57)/t31-,32- | 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)) | BDBM189707
(US10213433, Compound 277 | US11369599, Compound 27...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCN(CC4)C4COC4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61| Show InChI InChI=1S/C47H52Cl2FN7O6S/c1-46(2)11-9-33(40(24-46)31-3-5-34(48)6-4-31)27-55-17-19-57(20-18-55)35-7-8-39(42(22-35)63-37-21-32-10-14-51-43(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/h3-8,10,14,21-23,25-26,36H,9,11-13,15-20,24,27-30H2,1-2H3,(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)) | BDBM189712
(US10213433, Compound 282 | US11369599, Compound 28...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCN(CC4)C(CF)CF)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61| Show InChI InChI=1S/C47H52Cl2F3N7O5S/c1-46(2)11-9-33(40(24-46)31-3-5-34(48)6-4-31)29-57-17-19-59(20-18-57)35-7-8-39(42(22-35)64-37-21-32-10-14-53-43(32)54-27-37)44(60)56-65(61,62)38-23-41(49)45(55-28-38)63-30-47(52)12-15-58(16-13-47)36(25-50)26-51/h3-8,10,14,21-23,27-28,36H,9,11-13,15-20,24-26,29-30H2,1-2H3,(H,53,54)(H,56,60) | 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)) | BDBM189713
(US10213433, Compound 283 | US11369599, Compound 28...)Show SMILES CN1CCC(F)(COc2ccc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc3[nH]ccc3c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1 |t:46| Show InChI InChI=1S/C46H51Cl2FN6O5S/c1-45(2)14-12-33(39(27-45)31-4-6-34(47)7-5-31)29-54-20-22-55(23-21-54)35-8-10-38(42(25-35)60-36-24-32-13-17-50-43(32)51-28-36)44(56)52-61(57,58)37-9-11-41(40(48)26-37)59-30-46(49)15-18-53(3)19-16-46/h4-11,13,17,24-26,28H,12,14-16,18-23,27,29-30H2,1-3H3,(H,50,51)(H,52,56) | 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)) | BDBM189715
(US10213433, Compound 285 | US11369599, Compound 28...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCN(CC(F)F)CC4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:60| Show InChI InChI=1S/C46H50Cl2F3N7O5S/c1-45(2)11-9-32(38(24-45)30-3-5-33(47)6-4-30)27-57-17-19-58(20-18-57)34-7-8-37(40(22-34)63-35-21-31-10-14-52-42(31)53-25-35)43(59)55-64(60,61)36-23-39(48)44(54-26-36)62-29-46(51)12-15-56(16-13-46)28-41(49)50/h3-8,10,14,21-23,25-26,41H,9,11-13,15-20,24,27-29H2,1-2H3,(H,52,53)(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)) | BDBM189716
(US10213433, Compound 286 | US11369599, Compound 28...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCOCC4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:56| Show InChI InChI=1S/C45H48Cl2FN5O6S/c1-44(2)13-11-32(38(26-44)30-3-5-33(46)6-4-30)28-52-17-19-53(20-18-52)34-7-9-37(41(24-34)59-35-23-31-12-16-49-42(31)50-27-35)43(54)51-60(55,56)36-8-10-40(39(47)25-36)58-29-45(48)14-21-57-22-15-45/h3-10,12,16,23-25,27H,11,13-15,17-22,26,28-29H2,1-2H3,(H,49,50)(H,51,54) | 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)) | BDBM189720
(US10213433, Compound 290 | US11369599, Compound 29...)Show SMILES CC1CN(CCN1CC1=C(CC(C)(C)CC1)c1ccc(Cl)cc1)c1ccc(C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c(c2)[N+]([O-])=O)c(Oc2cnc3[nH]ccc3c2)c1 |t:9| | 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)) | BDBM189721
(US10213433, Compound 291 | US11369599, Compound 29...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCNC4CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57| Show InChI InChI=1S/C45H51ClN8O6S/c1-45(2)16-14-32(39(27-45)30-4-6-33(46)7-5-30)29-52-20-22-53(23-21-52)35-10-12-38(42(25-35)60-36-24-31-15-19-49-43(31)50-28-36)44(55)51-61(58,59)37-11-13-40(41(26-37)54(56)57)48-18-3-17-47-34-8-9-34/h4-7,10-13,15,19,24-26,28,34,47-48H,3,8-9,14,16-18,20-23,27,29H2,1-2H3,(H,49,50)(H,51,55) | 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)) | BDBM189725
(US10213433, Compound 295 | US11369599, Compound 29...)Show SMILES CN(C)CC(=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:50| Show InChI InChI=1S/C49H57Cl2N7O6S/c1-49(2)17-13-36(42(28-49)34-5-7-37(50)8-6-34)30-56-21-23-57(24-22-56)38-9-11-41(45(26-38)64-39-25-35-14-18-52-47(35)53-29-39)48(60)54-65(61,62)40-10-12-44(43(51)27-40)63-32-33-15-19-58(20-16-33)46(59)31-55(3)4/h5-12,14,18,25-27,29,33H,13,15-17,19-24,28,30-32H2,1-4H3,(H,52,53)(H,54,60) | 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)) | BDBM189728
(US10213433, Compound 298 | US11369599, Compound 29...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OC[C@H]4CC[C@H](O)CC4)c(Cl)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:29.29,wD:32.33,c:56,(6.65,-10.99,;5.83,-9.69,;7.37,-9.74,;5.83,-8.15,;4.5,-7.38,;3.17,-8.15,;1.83,-7.38,;1.83,-5.84,;3.17,-5.07,;3.17,-3.53,;1.83,-2.76,;.5,-3.53,;.5,-5.07,;1.83,-1.22,;3.17,-.45,;3.17,1.09,;1.83,1.86,;1.83,3.4,;.5,4.17,;3.17,4.17,;4.5,3.4,;5.27,4.74,;3.73,2.07,;5.83,2.63,;5.83,1.09,;7.17,.32,;8.5,1.09,;9.84,.32,;11.17,1.09,;12.5,.32,;13.84,1.09,;15.17,.32,;15.17,-1.22,;16.5,-1.99,;13.84,-1.99,;12.5,-1.22,;8.5,2.63,;9.84,3.4,;7.17,3.4,;.5,1.09,;-.83,1.86,;-2.17,1.09,;-2.17,-.45,;-3.5,-1.22,;-4.83,-.45,;-6.3,-.92,;-7.2,.32,;-6.3,1.57,;-4.83,1.09,;-3.5,1.86,;.5,-.45,;3.17,-9.69,;4.5,-10.46,;1.83,-10.46,;1.83,-12,;.5,-12.77,;-.83,-12,;-2.17,-12.77,;-.83,-10.46,;.5,-9.69,)| Show InChI InChI=1S/C45H50Cl2N6O6S/c1-45(2)15-13-32(39(24-45)30-5-7-33(46)8-6-30)27-52-17-19-53(20-18-52)34-9-12-38(41(22-34)59-36-21-31-14-16-48-42(31)49-25-36)43(55)51-60(56,57)37-23-40(47)44(50-26-37)58-28-29-3-10-35(54)11-4-29/h5-9,12,14,16,21-23,25-26,29,35,54H,3-4,10-11,13,15,17-20,24,27-28H2,1-2H3,(H,48,49)(H,51,55)/t29-,35- | 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)) | BDBM189741
(US10213433, Compound 311 | US11369599, Compound 31...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCN(C4CC4)C4COC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:62| Show InChI InChI=1S/C48H55ClN8O7S/c1-48(2)16-14-34(42(27-48)32-4-6-35(49)7-5-32)29-54-20-22-55(23-21-54)37-10-12-41(45(25-37)64-39-24-33-15-18-51-46(33)52-28-39)47(58)53-65(61,62)40-11-13-43(44(26-40)57(59)60)50-17-3-19-56(36-8-9-36)38-30-63-31-38/h4-7,10-13,15,18,24-26,28,36,38,50H,3,8-9,14,16-17,19-23,27,29-31H2,1-2H3,(H,51,52)(H,53,58) | 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)) | 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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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
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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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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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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)) | 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
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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)) | 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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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)) | 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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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)) | 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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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)) | 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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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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