Found 384 hits with Last Name = 'lindley' and Initial = 'dj' 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
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| US Patent
| <0.00100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189797
(US11369599, Compound 376 | US9174982, 371 | US9174...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NCC4CCC(C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:59,(8.08,-9.44,;7.26,-8.14,;8.8,-8.19,;7.26,-6.6,;5.93,-5.83,;4.59,-6.6,;3.26,-5.83,;3.26,-4.29,;4.59,-3.52,;4.59,-1.98,;3.26,-1.21,;1.92,-1.98,;1.92,-3.52,;3.26,.33,;4.59,1.1,;4.59,2.64,;3.26,3.41,;3.26,4.95,;4.59,5.72,;1.92,5.72,;1.92,7.26,;1.92,8.8,;3.46,7.26,;.38,7.26,;-.39,5.93,;-1.93,5.93,;-2.7,7.26,;-4.24,7.26,;-5.01,8.59,;-6.55,8.59,;-7.32,7.26,;-8.86,7.26,;-9.63,8.59,;-10.99,7.87,;-10.99,9.32,;-8.86,9.93,;-7.32,9.93,;-1.93,8.59,;-.39,8.59,;-2.7,9.93,;-1.93,11.26,;-4.24,9.93,;1.92,2.64,;.59,3.41,;-.74,2.64,;-.74,1.1,;-2.08,.33,;-3.41,1.1,;-4.87,.63,;-5.78,1.87,;-4.87,3.12,;-3.41,2.64,;-2.08,3.41,;1.92,1.1,;4.59,-8.14,;5.93,-8.91,;3.26,-8.91,;3.26,-10.45,;1.92,-11.22,;.59,-10.45,;-.74,-11.22,;.59,-8.91,;1.92,-8.14,)| Show InChI InChI=1S/C46H53ClN8O7S/c1-45(2)14-12-33(39(25-45)31-4-6-34(47)7-5-31)29-53-18-20-54(21-19-53)35-8-9-38(41(23-35)62-36-22-32-13-17-48-42(32)50-27-36)44(56)52-63(60,61)37-24-40(55(58)59)43(51-28-37)49-26-30-10-15-46(3,57)16-11-30/h4-9,13,17,22-24,27-28,30,57H,10-12,14-16,18-21,25-26,29H2,1-3H3,(H,48,50)(H,49,51)(H,52,56) | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189799
(US10213433, Compound 373 | US11369599, Compound 37...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(=O)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:58| Show InChI InChI=1S/C44H47ClN8O8S/c1-44(2)13-11-31(37(26-44)29-3-5-32(45)6-4-29)28-50-15-17-51(18-16-50)33-7-9-36(40(24-33)61-34-23-30-12-14-46-41(30)47-27-34)42(54)49-62(58,59)35-8-10-38(39(25-35)53(56)57)48-43(55)52-19-21-60-22-20-52/h3-10,12,14,23-25,27H,11,13,15-22,26,28H2,1-2H3,(H,46,47)(H,48,55)(H,49,54) | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189804
(US10213433, Compound 378 | US11369599, Compound 37...)Show SMILES COC1(C)CCC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)C1)c1ccc(Cl)cc1 |t:6| | PDB
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| PC cid
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189797
(US11369599, Compound 376 | US9174982, 371 | US9174...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(NCC4CCC(C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:59,(8.08,-9.44,;7.26,-8.14,;8.8,-8.19,;7.26,-6.6,;5.93,-5.83,;4.59,-6.6,;3.26,-5.83,;3.26,-4.29,;4.59,-3.52,;4.59,-1.98,;3.26,-1.21,;1.92,-1.98,;1.92,-3.52,;3.26,.33,;4.59,1.1,;4.59,2.64,;3.26,3.41,;3.26,4.95,;4.59,5.72,;1.92,5.72,;1.92,7.26,;1.92,8.8,;3.46,7.26,;.38,7.26,;-.39,5.93,;-1.93,5.93,;-2.7,7.26,;-4.24,7.26,;-5.01,8.59,;-6.55,8.59,;-7.32,7.26,;-8.86,7.26,;-9.63,8.59,;-10.99,7.87,;-10.99,9.32,;-8.86,9.93,;-7.32,9.93,;-1.93,8.59,;-.39,8.59,;-2.7,9.93,;-1.93,11.26,;-4.24,9.93,;1.92,2.64,;.59,3.41,;-.74,2.64,;-.74,1.1,;-2.08,.33,;-3.41,1.1,;-4.87,.63,;-5.78,1.87,;-4.87,3.12,;-3.41,2.64,;-2.08,3.41,;1.92,1.1,;4.59,-8.14,;5.93,-8.91,;3.26,-8.91,;3.26,-10.45,;1.92,-11.22,;.59,-10.45,;-.74,-11.22,;.59,-8.91,;1.92,-8.14,)| Show InChI InChI=1S/C46H53ClN8O7S/c1-45(2)14-12-33(39(25-45)31-4-6-34(47)7-5-31)29-53-18-20-54(21-19-53)35-8-9-38(41(23-35)62-36-22-32-13-17-48-42(32)50-27-36)44(56)52-63(60,61)37-24-40(55(58)59)43(51-28-37)49-26-30-10-15-46(3,57)16-11-30/h4-9,13,17,22-24,27-28,30,57H,10-12,14-16,18-21,25-26,29H2,1-3H3,(H,48,50)(H,49,51)(H,52,56) | PDB
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| PC cid
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189803
(US11369599, Compound 377 | US9174982, 377)Show SMILES COC1(C)CCC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCC(C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)C1)c1ccc(Cl)cc1 |t:6,(7.24,-3.72,;7.96,-5.08,;7.15,-6.39,;8.68,-6.33,;7.15,-7.93,;5.81,-8.7,;4.48,-7.93,;4.48,-6.39,;3.14,-5.62,;3.14,-4.08,;4.48,-3.31,;4.48,-1.77,;3.14,-1,;1.81,-1.77,;1.81,-3.31,;3.14,.54,;4.48,1.31,;4.48,2.85,;3.14,3.62,;3.14,5.16,;4.48,5.93,;1.81,5.93,;1.81,7.47,;1.81,9.01,;3.35,7.47,;.27,7.47,;-.5,6.14,;-2.04,6.14,;-2.81,7.47,;-4.35,7.47,;-5.12,6.14,;-6.66,6.14,;-7.43,4.81,;-8.97,4.81,;-9.74,6.14,;-11.1,5.42,;-11.1,6.86,;-8.97,7.47,;-7.43,7.47,;-2.04,8.81,;-.5,8.81,;-2.81,10.14,;-2.04,11.48,;-4.35,10.14,;1.81,2.85,;.48,3.62,;-.86,2.85,;-.86,1.31,;-2.19,.54,;-3.52,1.31,;-4.99,.84,;-5.89,2.08,;-4.99,3.33,;-3.52,2.85,;-2.19,3.62,;1.81,1.31,;5.81,-5.62,;3.14,-8.7,;3.14,-10.24,;1.81,-11.01,;.48,-10.24,;-.86,-11.01,;.48,-8.7,;1.81,-7.93,)| | PDB
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| PC cid
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UniChem
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| <0.00100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | 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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| 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 |
TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189602
(US10213433, Compound 164 | US11369599, Compound 16...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCN(CC4)C4CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61| Show InChI InChI=1S/C48H55ClN8O6S/c1-48(2)17-13-35(42(28-48)33-3-5-36(49)6-4-33)31-54-21-23-56(24-22-54)38-9-11-41(45(26-38)63-39-25-34-14-18-50-46(34)52-30-39)47(58)53-64(61,62)40-10-12-43(44(27-40)57(59)60)51-29-32-15-19-55(20-16-32)37-7-8-37/h3-6,9-12,14,18,25-27,30,32,37,51H,7-8,13,15-17,19-24,28-29,31H2,1-2H3,(H,50,52)(H,53,58) | PDB
UniProtKB/SwissProt
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| PC cid
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | 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
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 |
TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189603
(US10213433, Compound 165 | US11369599, Compound 16...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CN(CCF)CCO4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:60| | PDB
UniProtKB/SwissProt
antibodypedia
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| PC cid
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UniChem
Similars
| US Patent
| <0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189604
(US10213433, Compound 166 | US11369599, Compound 16...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CN(CC(F)F)CCO4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61| | PDB
UniProtKB/SwissProt
antibodypedia
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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 |
TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356785
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCN(CC4)C4COC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:63| Show InChI InChI=1S/C48H53ClFN7O8S/c1-47(2)13-11-34(41(26-47)32-3-5-35(49)6-4-32)28-54-19-21-56(22-20-54)36-7-9-40(44(24-36)65-38-23-33-12-16-51-45(33)52-27-38)46(58)53-66(61,62)39-8-10-43(42(25-39)57(59)60)64-31-48(50)14-17-55(18-15-48)37-29-63-30-37/h3-10,12,16,23-25,27,37H,11,13-15,17-22,26,28-31H2,1-2H3,(H,51,52)(H,53,58) | 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 |
TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | 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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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356786
(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(F)(F)CN4C4COC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:63| Show InChI InChI=1S/C47H50ClF2N7O8S/c1-46(2)13-11-32(40(23-46)30-3-5-33(48)6-4-30)25-54-15-17-55(18-16-54)34-7-9-39(43(20-34)65-37-19-31-12-14-51-44(31)52-24-37)45(58)53-66(61,62)38-8-10-42(41(21-38)57(59)60)64-28-35-22-47(49,50)29-56(35)36-26-63-27-36/h3-10,12,14,19-21,24,35-36H,11,13,15-18,22-23,25-29H2,1-2H3,(H,51,52)(H,53,58)/t35-/m0/s1 | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189786
(US11369599, Compound 359 | US9174982, 358)Show SMILES CCC1(O)CCC(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,(-12.08,6.12,;-10.77,6.93,;-9.41,6.21,;-10.77,5.49,;-8.64,4.88,;-7.1,4.88,;-6.33,6.21,;-4.79,6.21,;-4.02,7.55,;-2.48,7.55,;-1.71,6.21,;-.17,6.21,;.6,7.55,;-.17,8.88,;-1.71,8.88,;-2.48,10.21,;-1.71,11.55,;-4.02,10.21,;2.14,7.55,;2.14,9.09,;3.68,7.55,;2.14,6.01,;3.47,5.24,;4.81,6.01,;3.47,3.7,;4.81,2.93,;4.81,1.39,;3.47,.62,;2.14,1.39,;2.14,2.93,;.81,3.7,;-.53,2.93,;-.53,1.39,;-1.86,.62,;-3.19,1.39,;-4.66,.91,;-5.56,2.16,;-4.66,3.4,;-3.19,2.93,;-1.86,3.7,;3.47,-.92,;4.81,-1.69,;4.81,-3.23,;3.47,-4,;3.47,-5.54,;4.81,-6.31,;4.81,-7.85,;6.14,-8.62,;7.48,-7.85,;8.29,-9.16,;9.01,-7.91,;7.48,-6.31,;6.14,-5.54,;3.47,-8.62,;3.47,-10.16,;2.14,-10.93,;.81,-10.16,;-.53,-10.93,;.81,-8.62,;2.14,-7.85,;2.14,-3.23,;2.14,-1.69,;-7.1,7.55,;-8.64,7.55,)| 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) | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189786
(US11369599, Compound 359 | US9174982, 358)Show SMILES CCC1(O)CCC(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,(-12.08,6.12,;-10.77,6.93,;-9.41,6.21,;-10.77,5.49,;-8.64,4.88,;-7.1,4.88,;-6.33,6.21,;-4.79,6.21,;-4.02,7.55,;-2.48,7.55,;-1.71,6.21,;-.17,6.21,;.6,7.55,;-.17,8.88,;-1.71,8.88,;-2.48,10.21,;-1.71,11.55,;-4.02,10.21,;2.14,7.55,;2.14,9.09,;3.68,7.55,;2.14,6.01,;3.47,5.24,;4.81,6.01,;3.47,3.7,;4.81,2.93,;4.81,1.39,;3.47,.62,;2.14,1.39,;2.14,2.93,;.81,3.7,;-.53,2.93,;-.53,1.39,;-1.86,.62,;-3.19,1.39,;-4.66,.91,;-5.56,2.16,;-4.66,3.4,;-3.19,2.93,;-1.86,3.7,;3.47,-.92,;4.81,-1.69,;4.81,-3.23,;3.47,-4,;3.47,-5.54,;4.81,-6.31,;4.81,-7.85,;6.14,-8.62,;7.48,-7.85,;8.29,-9.16,;9.01,-7.91,;7.48,-6.31,;6.14,-5.54,;3.47,-8.62,;3.47,-10.16,;2.14,-10.93,;.81,-10.16,;-.53,-10.93,;.81,-8.62,;2.14,-7.85,;2.14,-3.23,;2.14,-1.69,;-7.1,7.55,;-8.64,7.55,)| 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) | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | 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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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM559186
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cccc(c3NCC3COCCN3C3CCOC3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:63| | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | 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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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189610
(US10213433, Compound 172 | US11369599, Compound 17...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCN(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/C48H55ClF2N8O6S/c1-48(2)15-11-35(42(26-48)33-3-5-36(49)6-4-33)31-56-19-21-58(22-20-56)37-7-9-41(45(24-37)65-39-23-34-12-16-52-46(34)54-30-39)47(60)55-66(63,64)40-8-10-43(44(25-40)59(61)62)53-29-32-13-17-57(18-14-32)38(27-50)28-51/h3-10,12,16,23-25,30,32,38,53H,11,13-15,17-22,26-29,31H2,1-2H3,(H,52,54)(H,55,60) | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189611
(US10213433, Compound 173 | US11369599, Compound 17...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCN(CC4)C4CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:62| Show InChI InChI=1S/C48H53ClFN7O7S/c1-47(2)15-13-34(41(28-47)32-3-5-35(49)6-4-32)30-54-21-23-56(24-22-54)37-9-11-40(44(26-37)64-38-25-33-14-18-51-45(33)52-29-38)46(58)53-65(61,62)39-10-12-43(42(27-39)57(59)60)63-31-48(50)16-19-55(20-17-48)36-7-8-36/h3-6,9-12,14,18,25-27,29,36H,7-8,13,15-17,19-24,28,30-31H2,1-2H3,(H,51,52)(H,53,58) | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189612
(US10213433, Compound 174 | US11369599, Compound 17...)Show SMILES COc1ccc(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:48| Show InChI InChI=1S/C47H48ClN7O7S/c1-47(2)18-16-34(41(27-47)32-6-8-35(48)9-7-32)30-53-20-22-54(23-21-53)36-10-14-40(44(25-36)62-38-24-33-17-19-49-45(33)51-29-38)46(56)52-63(59,60)39-13-15-42(43(26-39)55(57)58)50-28-31-4-11-37(61-3)12-5-31/h4-15,17,19,24-26,29,50H,16,18,20-23,27-28,30H2,1-3H3,(H,49,51)(H,52,56) | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | 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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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | 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
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356797
(US10213433, Compound 179 | US11369599, Compound 17...)Show SMILES CC(=O)N[C@H]1CC[C@@H](CC1)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 |wU:7.10,wD:4.3,t:52,(-7.85,-13.86,;-6.52,-13.09,;-6.52,-11.55,;-5.19,-13.86,;-3.85,-13.09,;-2.52,-13.86,;-1.18,-13.09,;-1.18,-11.55,;-2.52,-10.78,;-3.85,-11.55,;.15,-10.78,;.15,-9.24,;-1.18,-8.47,;-1.18,-6.93,;.15,-6.16,;1.48,-6.93,;1.48,-8.47,;2.82,-9.24,;4.15,-8.47,;2.82,-10.78,;.15,-4.62,;-1.39,-4.62,;1.69,-4.62,;.15,-3.08,;-1.18,-2.31,;-2.52,-3.08,;-1.18,-.77,;-2.52,,;-2.52,1.54,;-1.18,2.31,;.15,1.54,;.15,,;1.48,-.77,;2.82,,;2.82,1.54,;4.15,2.31,;5.48,1.54,;6.95,2.02,;7.85,.77,;6.95,-.48,;5.48,,;4.15,-.77,;-1.18,3.85,;-2.52,4.62,;-2.52,6.16,;-1.18,6.93,;-1.18,8.47,;.15,9.24,;.15,10.78,;1.48,11.55,;2.82,10.78,;3.59,12.11,;4.36,10.78,;2.82,9.24,;1.48,8.47,;-1.18,11.55,;-2.52,10.78,;-3.85,11.55,;-3.85,13.09,;-5.19,13.86,;-2.52,13.86,;-1.18,13.09,;.15,6.16,;.15,4.62,)| Show InChI InChI=1S/C47H53ClN8O7S/c1-30(57)51-35-8-10-36(11-9-35)52-42-15-13-39(26-43(42)56(59)60)64(61,62)53-46(58)40-14-12-37(25-44(40)63-38-24-32-17-19-49-45(32)50-28-38)55-22-20-54(21-23-55)29-33-16-18-47(2,3)27-41(33)31-4-6-34(48)7-5-31/h4-7,12-15,17,19,24-26,28,35-36,52H,8-11,16,18,20-23,27,29H2,1-3H3,(H,49,50)(H,51,57)(H,53,58)/t35-,36- | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM60828
(ABT-199 | BDBM189459 | US10213433, Compound 5 | US...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:57| Show InChI InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54) | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189618
(US10213433, Compound 180 | US11369599, Compound 18...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@@H]4CCN(CC(F)F)C4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:59| Show InChI InChI=1S/C45H49ClF2N8O6S/c1-45(2)14-11-31(38(24-45)29-3-5-32(46)6-4-29)26-53-17-19-55(20-18-53)34-7-9-37(41(22-34)62-35-21-30-12-15-49-43(30)50-25-35)44(57)52-63(60,61)36-8-10-39(40(23-36)56(58)59)51-33-13-16-54(27-33)28-42(47)48/h3-10,12,15,21-23,25,33,42,51H,11,13-14,16-20,24,26-28H2,1-2H3,(H,49,50)(H,52,57)/t33-/m1/s1 | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM559207
(4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-e...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@@H]4CCN(CCF)C4)c(c3)[N+]([O-])=O)c(Oc3ccc4[nH]ccc4n3)c2)=C(C1)c1ccc(Cl)cc1 |c:58| | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356802
(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]4CCN(C4)C4COC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:61| Show InChI InChI=1S/C47H52ClN7O8S/c1-47(2)14-11-34(41(24-47)32-3-5-35(48)6-4-32)27-52-17-19-53(20-18-52)36-7-9-40(44(22-36)63-38-21-33-12-15-49-45(33)50-25-38)46(56)51-64(59,60)39-8-10-43(42(23-39)55(57)58)62-28-31-13-16-54(26-31)37-29-61-30-37/h3-10,12,15,21-23,25,31,37H,11,13-14,16-20,24,26-30H2,1-2H3,(H,49,50)(H,51,56)/t31-/m0/s1 | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM559217
(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@H](C4)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:63| | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | 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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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356741
(US10213433, Compound 123 | US11369599, Compound 12...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H]4CC[C@@H](CC4)NC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:28.28,wD:31.35,c:64,(4.25,12.11,;3.48,10.78,;5.02,10.78,;3.48,9.24,;2.15,8.47,;.82,9.24,;-.52,8.47,;-.52,6.93,;-1.85,6.16,;-1.85,4.62,;-.52,3.85,;.82,4.62,;.82,6.16,;-.52,2.31,;-1.85,1.54,;-1.85,,;-.52,-.77,;-.52,-2.31,;-1.85,-3.08,;.82,-3.08,;.82,-4.62,;-.72,-4.62,;2.36,-4.62,;.82,-6.16,;-.52,-6.93,;-.52,-8.47,;.82,-9.24,;.82,-10.78,;-.52,-11.55,;-.52,-13.09,;-1.85,-13.86,;-3.19,-13.09,;-3.19,-11.55,;-1.85,-10.78,;-4.52,-13.86,;-5.85,-13.09,;-5.85,-11.55,;-7.19,-10.78,;-8.52,-11.55,;-8.52,-13.09,;-7.19,-13.86,;2.15,-8.47,;2.15,-6.93,;3.48,-9.24,;4.82,-8.47,;3.48,-10.78,;.82,,;2.15,-.77,;3.48,,;3.48,1.54,;4.82,2.31,;6.15,1.54,;7.61,2.02,;8.52,.77,;7.61,-.48,;6.15,,;4.82,-.77,;.82,1.54,;.82,10.78,;2.15,11.55,;-.52,11.55,;-1.85,10.78,;-3.19,11.55,;-3.19,13.09,;-4.52,13.86,;-1.85,13.86,;-.52,13.09,)| Show InChI InChI=1S/C50H59ClN8O7S/c1-50(2)19-15-35(44(30-50)33-3-5-36(51)6-4-33)32-57-21-23-58(24-22-57)40-11-13-43(47(28-40)66-41-27-34-16-20-52-48(34)53-31-41)49(60)56-67(63,64)42-12-14-45(46(29-42)59(61)62)55-38-9-7-37(8-10-38)54-39-17-25-65-26-18-39/h3-6,11-14,16,20,27-29,31,37-39,54-55H,7-10,15,17-19,21-26,30,32H2,1-2H3,(H,52,53)(H,56,60)/t37-,38- | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356742
(US10213433, Compound 124 | US11369599, Compound 12...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(O[C@H]4CC[C@@H](CC4)N4CCOCC4)c(Br)c3)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:28.28,wD:31.35,c:61,(4.25,12.11,;3.48,10.78,;5.02,10.78,;3.48,9.24,;2.15,8.47,;.82,9.24,;-.52,8.47,;-.52,6.93,;-1.85,6.16,;-1.85,4.62,;-.52,3.85,;.82,4.62,;.82,6.16,;-.52,2.31,;-1.85,1.54,;-1.85,,;-.52,-.77,;-.52,-2.31,;-1.85,-3.08,;.82,-3.08,;.82,-4.62,;-.72,-4.62,;2.36,-4.62,;.82,-6.16,;-.52,-6.93,;-.52,-8.47,;.82,-9.24,;.82,-10.78,;-.52,-11.55,;-.52,-13.09,;-1.85,-13.86,;-3.19,-13.09,;-3.19,-11.55,;-1.85,-10.78,;-4.52,-13.86,;-5.85,-13.09,;-7.19,-13.86,;-7.19,-15.4,;-5.85,-16.17,;-4.52,-15.4,;2.15,-8.47,;3.48,-9.24,;2.15,-6.93,;.82,,;2.15,-.77,;3.48,,;3.48,1.54,;4.82,2.31,;6.15,1.54,;7.61,2.02,;8.52,.77,;7.61,-.48,;6.15,,;4.82,-.77,;.82,1.54,;.82,10.78,;2.15,11.55,;-.52,11.55,;-1.85,10.78,;-3.19,11.55,;-3.19,13.09,;-4.52,13.86,;-1.85,13.86,;-.52,13.09,)| Show InChI InChI=1S/C48H55BrClN7O6S/c1-48(2)15-13-34(42(28-48)32-3-5-35(50)6-4-32)31-55-17-19-56(20-18-55)37-9-12-41(44(26-37)62-39-25-33-14-16-51-45(33)52-29-39)46(58)54-64(59,60)40-27-43(49)47(53-30-40)63-38-10-7-36(8-11-38)57-21-23-61-24-22-57/h3-6,9,12,14,16,25-27,29-30,36,38H,7-8,10-11,13,15,17-24,28,31H2,1-2H3,(H,51,52)(H,54,58)/t36-,38- | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356743
(US10213433, Compound 125 | US11369599, Compound 12...)Show SMILES CO[C@H]1CC[C@H](COc2ccc(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:5.5,wD:2.1,t:48,(-3.85,-16.17,;-2.52,-15.4,;-2.52,-13.86,;-1.18,-13.09,;-1.18,-11.55,;-2.52,-10.78,;-2.52,-9.24,;-1.18,-8.47,;-1.18,-6.93,;-2.52,-6.16,;-2.52,-4.62,;-1.18,-3.85,;.15,-4.62,;.15,-6.16,;1.48,-6.93,;2.82,-6.16,;1.48,-8.47,;-1.18,-2.31,;-2.72,-2.31,;.36,-2.31,;-1.18,-.77,;-2.52,,;-3.85,-.77,;-2.52,1.54,;-3.85,2.31,;-3.85,3.85,;-2.52,4.62,;-1.18,3.85,;-1.18,2.31,;.15,1.54,;1.48,2.31,;1.48,3.85,;2.82,4.62,;4.15,3.85,;5.61,4.33,;6.52,3.08,;5.61,1.83,;4.15,2.31,;2.82,1.54,;-2.52,6.16,;-3.85,6.93,;-3.85,8.47,;-2.52,9.24,;-2.52,10.78,;-1.18,11.55,;-1.18,13.09,;.15,13.86,;1.48,13.09,;2.25,14.42,;3.02,13.09,;1.48,11.55,;.15,10.78,;-2.52,13.86,;-3.85,13.09,;-5.19,13.86,;-5.19,15.4,;-6.52,16.17,;-3.85,16.17,;-2.52,15.4,;-1.18,8.47,;-1.18,6.93,;-3.85,-11.55,;-3.85,-13.09,)| Show InChI InChI=1S/C47H53ClN6O8S/c1-47(2)18-16-34(41(27-47)32-6-8-35(48)9-7-32)29-52-20-22-53(23-21-52)36-10-14-40(44(25-36)62-38-24-33-17-19-49-45(33)50-28-38)46(55)51-63(58,59)39-13-15-43(42(26-39)54(56)57)61-30-31-4-11-37(60-3)12-5-31/h6-10,13-15,17,19,24-26,28,31,37H,4-5,11-12,16,18,20-23,27,29-30H2,1-3H3,(H,49,50)(H,51,55)/t31-,37- | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189564
(US10213433, Compound 126 | US11369599, Compound 12...)Show SMILES CC(C)(C)OC(=O)N1CCC(F)(COc2ccc(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:54| Show InChI InChI=1S/C50H57ClFN7O9S/c1-48(2,3)68-47(61)58-20-17-50(52,18-21-58)32-66-43-13-11-39(28-42(43)59(62)63)69(64,65)55-46(60)40-12-10-37(27-44(40)67-38-26-34-15-19-53-45(34)54-30-38)57-24-22-56(23-25-57)31-35-14-16-49(4,5)29-41(35)33-6-8-36(51)9-7-33/h6-13,15,19,26-28,30H,14,16-18,20-25,29,31-32H2,1-5H3,(H,53,54)(H,55,60) | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189565
(US10213433, Compound 127 | US11369599, Compound 12...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCNCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:58| Show InChI InChI=1S/C45H49ClFN7O7S/c1-44(2)13-11-32(38(26-44)30-3-5-33(46)6-4-30)28-52-19-21-53(22-20-52)34-7-9-37(41(24-34)61-35-23-31-12-16-49-42(31)50-27-35)43(55)51-62(58,59)36-8-10-40(39(25-36)54(56)57)60-29-45(47)14-17-48-18-15-45/h3-10,12,16,23-25,27,48H,11,13-15,17-22,26,28-29H2,1-2H3,(H,49,50)(H,51,55) | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | 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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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM356746
(US10213433, Compound 128 | US11369599, Compound 12...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H]4CC[C@@H](CC4)N4CCN(CC4)C4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |wU:28.28,wD:31.35,c:70,(5.59,14.42,;4.82,13.09,;6.36,13.09,;4.82,11.55,;3.48,10.78,;2.15,11.55,;.82,10.78,;.82,9.24,;-.52,8.47,;-.52,6.93,;.82,6.16,;2.15,6.93,;2.15,8.47,;.82,4.62,;-.52,3.85,;-.52,2.31,;.82,1.54,;.82,,;-.52,-.77,;2.15,-.77,;2.15,-2.31,;.61,-2.31,;3.69,-2.31,;2.15,-3.85,;.82,-4.62,;.82,-6.16,;2.15,-6.93,;2.15,-8.47,;.82,-9.24,;.82,-10.78,;-.52,-11.55,;-1.85,-10.78,;-1.85,-9.24,;-.52,-8.47,;-3.19,-11.55,;-3.19,-13.09,;-4.52,-13.86,;-5.85,-13.09,;-5.85,-11.55,;-4.52,-10.78,;-7.19,-13.86,;-8.52,-13.09,;-9.85,-13.86,;-9.85,-15.4,;-8.52,-16.17,;-7.19,-15.4,;3.48,-6.16,;3.48,-4.62,;4.82,-6.93,;6.15,-6.16,;4.82,-8.47,;2.15,2.31,;3.48,1.54,;4.82,2.31,;4.82,3.85,;6.15,4.62,;7.48,3.85,;8.95,4.33,;9.85,3.08,;8.95,1.83,;7.48,2.31,;6.15,1.54,;2.15,3.85,;2.15,13.09,;3.48,13.86,;.82,13.86,;-.52,13.09,;-1.85,13.86,;-1.85,15.4,;-3.19,16.17,;-.52,16.17,;.82,15.4,)| Show InChI InChI=1S/C54H66ClN9O7S/c1-54(2)19-15-39(48(34-54)37-3-5-40(55)6-4-37)36-60-21-23-63(24-22-60)44-11-13-47(51(32-44)71-45-31-38-16-20-56-52(38)57-35-45)53(65)59-72(68,69)46-12-14-49(50(33-46)64(66)67)58-41-7-9-42(10-8-41)61-25-27-62(28-26-61)43-17-29-70-30-18-43/h3-6,11-14,16,20,31-33,35,41-43,58H,7-10,15,17-19,21-30,34,36H2,1-2H3,(H,56,57)(H,59,65)/t41-,42- | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | 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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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | 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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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189568
(US10213433, Compound 130 | US11369599, Compound 13...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@@H]4CCN(C4)C4CCOCC4)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)16-11-34(42(28-48)32-3-5-35(49)6-4-32)30-54-19-21-55(22-20-54)38-7-9-41(45(26-38)64-39-25-33-12-17-50-46(33)51-29-39)47(58)53-65(61,62)40-8-10-43(44(27-40)57(59)60)52-36-13-18-56(31-36)37-14-23-63-24-15-37/h3-10,12,17,25-27,29,36-37,52H,11,13-16,18-24,28,30-31H2,1-2H3,(H,50,51)(H,53,58)/t36-/m1/s1 | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | 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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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189569
(US10213433, Compound 131 | US11369599, Compound 13...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@@H]4CCN(C4)C4CCOC(C)(C)C4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:64| Show InChI InChI=1S/C50H59ClN8O7S/c1-49(2)17-13-35(43(29-49)33-5-7-36(51)8-6-33)31-56-20-22-57(23-21-56)38-9-11-42(46(26-38)66-40-25-34-14-18-52-47(34)53-30-40)48(60)55-67(63,64)41-10-12-44(45(27-41)59(61)62)54-37-15-19-58(32-37)39-16-24-65-50(3,4)28-39/h5-12,14,18,25-27,30,37,39,54H,13,15-17,19-24,28-29,31-32H2,1-4H3,(H,52,53)(H,55,60)/t37-,39?/m1/s1 | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | 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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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189570
(US10213433, Compound 132 | US11369599, Compound 13...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H]4CCN(C4)C4CCOCC4)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)16-11-34(42(28-48)32-3-5-35(49)6-4-32)30-54-19-21-55(22-20-54)38-7-9-41(45(26-38)64-39-25-33-12-17-50-46(33)51-29-39)47(58)53-65(61,62)40-8-10-43(44(27-40)57(59)60)52-36-13-18-56(31-36)37-14-23-63-24-15-37/h3-10,12,17,25-27,29,36-37,52H,11,13-16,18-24,28,30-31H2,1-2H3,(H,50,51)(H,53,58)/t36-/m0/s1 | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | 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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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189571
(US10213433, Compound 133 | US11369599, Compound 13...)Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H]4CCN(C4)C4CCOC(C)(C)C4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)c1ccc(Cl)cc1 |c:64| Show InChI InChI=1S/C50H59ClN8O7S/c1-49(2)17-13-35(43(29-49)33-5-7-36(51)8-6-33)31-56-20-22-57(23-21-56)38-9-11-42(46(26-38)66-40-25-34-14-18-52-47(34)53-30-40)48(60)55-67(63,64)41-10-12-44(45(27-41)59(61)62)54-37-15-19-58(32-37)39-16-24-65-50(3,4)28-39/h5-12,14,18,25-27,30,37,39,54H,13,15-17,19-24,28-29,31-32H2,1-4H3,(H,52,53)(H,55,60)/t37-,39?/m0/s1 | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189572
(US10213433, Compound 134 | US11369599, Compound 13...)Show SMILES CN1CCOC(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:48| | PDB
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TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | 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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| 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 |
TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM189573
(US10213433, Compound 135 | US11369599, Compound 13...)Show SMILES COCCN1CCOC(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
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 |
TBA
| Assay Description
The inhibition constant (Ki) for binding of representative compounds to Bcl-2 protein, as determined by a TR-FRET (Time-Resolved Fluorescence-Resonan... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q21V5J59 |
More data for this
Ligand-Target Pair | |
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