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Compile Data Set for Download or QSAR

Found 5405 hits with Last Name = 'ab' and Initial = 'e'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50026273
PNG
(2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-b...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C21H22N6O5/c22-18-14-9-11(1-6-15(14)26-21(23)27-18)10-24-13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)
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0.000890n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase


J Med Chem 38: 745-52 (1995)


Article DOI: 10.1021/jm00005a002
BindingDB Entry DOI: 10.7270/Q2JQ11PK
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM144940
PNG
(US8952157, 122 | US9303025, 122)
Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccccc1F)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C44H50ClFN6O6S/c1-44(2)19-16-31(37(28-44)30-8-10-32(45)11-9-30)29-50-22-24-51(25-23-50)34-12-14-36(42(26-34)58-41-7-5-4-6-38(41)46)43(53)48-59(56,57)35-13-15-39(40(27-35)52(54)55)47-33-17-20-49(3)21-18-33/h4-15,26-27,33,47H,16-25,28-29H2,1-3H3,(H,48,53)
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<0.00100n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0.00120n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Wild-type human DHFR


J Med Chem 38: 745-52 (1995)


Article DOI: 10.1021/jm00005a002
BindingDB Entry DOI: 10.7270/Q2JQ11PK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50367055
PNG
(4-Aminofolic acid | 4-Aminopteroic acid | AMINOPTE...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
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0.00180n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase


J Med Chem 38: 745-52 (1995)


Article DOI: 10.1021/jm00005a002
BindingDB Entry DOI: 10.7270/Q2JQ11PK
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.00250n/an/an/an/an/an/an/an/a



University of Rhode Island

Curated by ChEMBL


Assay Description
Binding affinity (Ki) at calf intestinal adenosine deaminase.


J Med Chem 35: 4180-4 (1992)

Checked by Author
Article DOI: 10.1021/jm00100a025
BindingDB Entry DOI: 10.7270/Q2SQ9118
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145154
PNG
(US8952157, 345 | US9303025, 345)
Show SMILES COC1CCC(CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc(N)c(Cl)c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1
Show InChI InChI=1S/C45H53Cl2N7O7S/c1-45(2)17-16-31(38(25-45)30-6-8-32(46)9-7-30)28-52-18-20-53(21-19-52)33-10-14-37(42(22-33)61-35-23-39(47)43(48)50-27-35)44(55)51-62(58,59)36-13-15-40(41(24-36)54(56)57)49-26-29-4-11-34(60-3)12-5-29/h6-10,13-15,22-24,27,29,34,49H,4-5,11-12,16-21,25-26,28H2,1-3H3,(H2,48,50)(H,51,55)
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0.00500n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM144855
PNG
(US8952157, 37 | US9303025, 37)
Show SMILES CN(C)CCOc1ccc(c(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(C)CC4)c(c3)[N+]([O-])=O)c(Oc3cccc(Cl)c3)c2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C46H51Cl2N7O7S/c1-51(2)25-26-61-38-12-15-41(32-7-9-34(47)10-8-32)33(27-38)31-53-21-23-54(24-22-53)37-11-14-42(45(29-37)62-39-6-4-5-35(48)28-39)46(56)50-63(59,60)40-13-16-43(44(30-40)55(57)58)49-36-17-19-52(3)20-18-36/h4-16,27-30,36,49H,17-26,31H2,1-3H3,(H,50,56)
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0.00500n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145152
PNG
(US8952157, 343 | US9303025, 343)
Show SMILES CN1CCN(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cnc(N)c(Cl)c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C42H49Cl2N9O6S/c1-42(2)13-12-29(35(25-42)28-4-6-30(43)7-5-28)27-50-16-18-51(19-17-50)31-8-10-34(39(22-31)59-32-23-36(44)40(45)46-26-32)41(54)48-60(57,58)33-9-11-37(38(24-33)53(55)56)47-52-20-14-49(3)15-21-52/h4-11,22-24,26,47H,12-21,25,27H2,1-3H3,(H2,45,46)(H,48,54)
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0.00900n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145122
PNG
(US8952157, 313 | US9303025, 313)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4NC(=O)Cc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H49ClFN5O9S/c1-45(2)15-14-31(37(27-45)30-6-8-32(47)9-7-30)28-51-18-20-52(21-19-51)33-10-12-35(42(24-33)62-40-5-3-4-38-36(40)26-43(54)49-38)44(55)50-63(58,59)34-11-13-41(39(25-34)53(56)57)61-29-46(48)16-22-60-23-17-46/h3-13,24-25H,14-23,26-29H2,1-2H3,(H,49,54)(H,50,55)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50156449
PNG
(2-[(R)-7-Chloro-1-(naphthalene-2-sulfonyl)-3-oxo-1...)
Show SMILES Clc1ccc2NC(=O)[C@@H](CC(=O)NCCc3ccc(cc3)C3=NCCN3)N(c2c1)S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C31H28ClN5O4S/c32-24-10-12-26-27(18-24)37(42(40,41)25-11-9-21-3-1-2-4-23(21)17-25)28(31(39)36-26)19-29(38)33-14-13-20-5-7-22(8-6-20)30-34-15-16-35-30/h1-12,17-18,28H,13-16,19H2,(H,33,38)(H,34,35)(H,36,39)/t28-/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay


Bioorg Med Chem Lett 14: 6045-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.074
BindingDB Entry DOI: 10.7270/Q2V1248Q
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145133
PNG
(US8952157, 324 | US9303025, 324)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCC(CC4)N4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C47H56Cl2N8O7S/c1-47(2)16-15-32(40(28-47)31-3-5-33(48)6-4-31)30-54-17-19-55(20-18-54)36-11-13-39(44(25-36)64-37-26-41(49)45(50)51-29-37)46(58)53-65(61,62)38-12-14-42(43(27-38)57(59)60)52-34-7-9-35(10-8-34)56-21-23-63-24-22-56/h3-6,11-14,25-27,29,34-35,52H,7-10,15-24,28,30H2,1-2H3,(H2,50,51)(H,53,58)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145139
PNG
(US8952157, 330 | US9303025, 330)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C43H47Cl2FN6O8S/c1-42(2)12-11-29(35(24-42)28-3-5-30(44)6-4-28)26-50-15-17-51(18-16-50)31-7-9-34(39(21-31)60-32-22-36(45)40(47)48-25-32)41(53)49-61(56,57)33-8-10-38(37(23-33)52(54)55)59-27-43(46)13-19-58-20-14-43/h3-10,21-23,25H,11-20,24,26-27H2,1-2H3,(H2,47,48)(H,49,53)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145144
PNG
(US8952157, 335 | US9303025, 335)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCC(CC4)NC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cc4cc[nH]c4cc3F)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C51H59ClFN7O7S/c1-51(2)19-15-35(43(31-51)33-3-5-36(52)6-4-33)32-58-21-23-59(24-22-58)40-11-13-42(48(28-40)67-49-27-34-16-20-54-46(34)30-44(49)53)50(61)57-68(64,65)41-12-14-45(47(29-41)60(62)63)56-38-9-7-37(8-10-38)55-39-17-25-66-26-18-39/h3-6,11-14,16,20,27-30,37-39,54-56H,7-10,15,17-19,21-26,31-32H2,1-2H3,(H,57,61)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145145
PNG
(US8952157, 336 | US9303025, 336)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCC(CC4)N4CCN(CC4)C4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cc4cc[nH]c4cc3F)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C55H66ClFN8O7S/c1-55(2)19-15-39(47(35-55)37-3-5-40(56)6-4-37)36-61-21-23-64(24-22-61)44-11-13-46(52(32-44)72-53-31-38-16-20-58-50(38)34-48(53)57)54(66)60-73(69,70)45-12-14-49(51(33-45)65(67)68)59-41-7-9-42(10-8-41)62-25-27-63(28-26-62)43-17-29-71-30-18-43/h3-6,11-14,16,20,31-34,41-43,58-59H,7-10,15,17-19,21-30,35-36H2,1-2H3,(H,60,66)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM47135
PNG
(US8952157, 297)
Show SMILES CC1(C)CC(C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cc4cc[nH]c4cc3F)c2)CO1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H48ClF2N5O9S/c1-44(2)25-36(29-3-5-32(46)6-4-29)31(27-61-44)26-51-15-17-52(18-16-51)33-7-9-35(41(22-33)62-42-21-30-11-14-49-38(30)24-37(42)47)43(54)50-63(57,58)34-8-10-40(39(23-34)53(55)56)60-28-45(48)12-19-59-20-13-45/h3-11,14,21-24,31,36,49H,12-13,15-20,25-28H2,1-2H3,(H,50,54)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145147
PNG
(US8952157, 338 | US9303025, 338)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCC(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cc4cc[nH]c4cc3F)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C47H52ClFN6O7S/c1-47(2)17-15-33(39(27-47)31-5-7-34(48)8-6-31)29-53-19-21-54(22-20-53)35-9-13-38(44(24-35)62-45-23-32-16-18-50-42(32)26-40(45)49)46(57)52-63(60,61)37-12-14-41(43(25-37)55(58)59)51-28-30-3-10-36(56)11-4-30/h5-9,12-14,16,18,23-26,30,36,50-51,56H,3-4,10-11,15,17,19-22,27-29H2,1-2H3,(H,52,57)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145127
PNG
(US8952157, 318 | US9303025, 318)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C43H49Cl2N7O7S/c1-43(2)14-11-30(36(24-43)29-3-5-31(44)6-4-29)27-50-15-17-51(18-16-50)32-7-9-35(40(21-32)59-33-22-37(45)41(46)48-26-33)42(53)49-60(56,57)34-8-10-38(39(23-34)52(54)55)47-25-28-12-19-58-20-13-28/h3-10,21-23,26,28,47H,11-20,24-25,27H2,1-2H3,(H2,46,48)(H,49,53)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50367032
PNG
(COFORMYCIN)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



University of Rhode Island

Curated by ChEMBL


Assay Description
Binding affinity (Ki) at calf intestinal adenosine deaminase.


J Med Chem 35: 4180-4 (1992)

Checked by Author
Article DOI: 10.1021/jm00100a025
BindingDB Entry DOI: 10.7270/Q2SQ9118
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145022
PNG
(US8952157, 209 | US9303025, 209)
Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cc(F)cc2[nH]ccc12)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C46H51ClFN7O6S/c1-46(2)16-12-31(39(28-46)30-4-6-32(47)7-5-30)29-53-20-22-54(23-21-53)35-8-10-38(44(26-35)61-43-25-33(48)24-41-37(43)13-17-49-41)45(56)51-62(59,60)36-9-11-40(42(27-36)55(57)58)50-34-14-18-52(3)19-15-34/h4-11,13,17,24-27,34,49-50H,12,14-16,18-23,28-29H2,1-3H3,(H,51,56)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145014
PNG
(US8952157, 201 | US9303025, 201)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(CC4)C4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cc4cc[nH]c4c(F)c3F)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C50H56ClF2N7O7S/c1-50(2)17-11-34(41(30-50)32-3-5-35(51)6-4-32)31-57-21-23-59(24-22-57)38-7-9-40(44(28-38)67-45-27-33-12-18-54-48(33)47(53)46(45)52)49(61)56-68(64,65)39-8-10-42(43(29-39)60(62)63)55-36-13-19-58(20-14-36)37-15-25-66-26-16-37/h3-10,12,18,27-29,36-37,54-55H,11,13-17,19-26,30-31H2,1-2H3,(H,56,61)
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0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145011
PNG
(US8952157, 198 | US9303025, 198)
Show SMILES CN1CCC(O)(CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cccc(F)c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1
Show InChI InChI=1S/C45H52ClFN6O7S/c1-44(2)16-15-32(39(28-44)31-7-9-33(46)10-8-31)29-51-21-23-52(24-22-51)35-11-13-38(42(26-35)60-36-6-4-5-34(47)25-36)43(54)49-61(58,59)37-12-14-40(41(27-37)53(56)57)48-30-45(55)17-19-50(3)20-18-45/h4-14,25-27,48,55H,15-24,28-30H2,1-3H3,(H,49,54)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50026273
PNG
(2-{4-[(2,4-Diamino-quinazolin-6-ylmethyl)-amino]-b...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C21H22N6O5/c22-18-14-9-11(1-6-15(14)26-21(23)27-18)10-24-13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)
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0.0100n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against Leu22-Phe mutant human Dihydrofolate reductase


J Med Chem 38: 745-52 (1995)


Article DOI: 10.1021/jm00005a002
BindingDB Entry DOI: 10.7270/Q2JQ11PK
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM50030759
PNG
(CHEMBL3342194)
Show SMILES OC(=O)c1nc(sc1CCCOc1ccc(cc1)-n1cccn1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C33H28N6O4S2/c40-30(37-32-35-26-8-1-2-9-27(26)44-32)24-7-3-6-21-15-18-38(20-25(21)24)33-36-29(31(41)42)28(45-33)10-4-19-43-23-13-11-22(12-14-23)39-17-5-16-34-39/h1-3,5-9,11-14,16-17H,4,10,15,18-20H2,(H,41,42)(H,35,37,40)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM50030758
PNG
(CHEMBL3342195)
Show SMILES CN(C)CCCNc1ncnc2n(ncc12)-c1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1
Show InChI InChI=1S/C40H40N10O4S2/c1-48(2)19-7-18-41-35-29-22-44-50(36(29)43-24-42-35)26-13-15-27(16-14-26)54-21-6-12-33-34(38(52)53)46-40(56-33)49-20-17-25-8-5-9-28(30(25)23-49)37(51)47-39-45-31-10-3-4-11-32(31)55-39/h3-5,8-11,13-16,22,24H,6-7,12,17-21,23H2,1-2H3,(H,52,53)(H,41,42,43)(H,45,47,51)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM50030757
PNG
(CHEMBL3342196)
Show SMILES CN1CCN(CCCNc2ncnc3n(ncc23)-c2ccc(OCCCc3sc(nc3C(O)=O)N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)cc2)CC1
Show InChI InChI=1S/C43H45N11O4S2/c1-51-20-22-52(23-21-51)18-6-17-44-38-32-25-47-54(39(32)46-27-45-38)29-12-14-30(15-13-29)58-24-5-11-36-37(41(56)57)49-43(60-36)53-19-16-28-7-4-8-31(33(28)26-53)40(55)50-42-48-34-9-2-3-10-35(34)59-42/h2-4,7-10,12-15,25,27H,5-6,11,16-24,26H2,1H3,(H,56,57)(H,44,45,46)(H,48,50,55)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM50030754
PNG
(CHEMBL3342332)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)c(F)c1
Show InChI InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM50030752
PNG
(CHEMBL3342333)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1F
Show InChI InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-9-23-14-15-24(20-27(23)36)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-22-8-5-10-25(26(22)21-41)32(42)39-34-37-28-11-3-4-12-29(28)46-34/h3-5,8,10-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
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0.0100n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145219
PNG
(US8952157, 410 | US9303025, 410)
Show SMILES CC1(C)CC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCC(F)(F)CC4)c(Cl)c3)c(Oc3cc4cc[nH]c4cc3F)c2)CO1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H46Cl2F3N5O6S/c1-44(2)23-36(29-3-5-32(46)6-4-29)31(27-60-44)25-54-15-17-55(18-16-54)33-7-8-35(40(20-33)61-41-19-30-11-14-51-39(30)22-38(41)48)42(56)53-62(57,58)34-21-37(47)43(52-24-34)59-26-28-9-12-45(49,50)13-10-28/h3-8,11,14,19-22,24,28,51H,9-10,12-13,15-18,23,25-27H2,1-2H3,(H,53,56)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145111
PNG
(US8952157, 302 | US9303025, 302)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(F)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C43H49ClFN7O7S/c1-43(2)14-11-30(36(24-43)29-3-5-31(44)6-4-29)27-50-15-17-51(18-16-50)32-7-9-35(40(21-32)59-33-22-37(45)41(46)48-26-33)42(53)49-60(56,57)34-8-10-38(39(23-34)52(54)55)47-25-28-12-19-58-20-13-28/h3-10,21-23,26,28,47H,11-20,24-25,27H2,1-2H3,(H2,46,48)(H,49,53)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145106
PNG
(US8952157, 296 | US9303025, 296)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cc4cc[nH]c4cc3F)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H48ClF2N5O8S/c1-45(2)13-11-32(37(27-45)30-3-5-33(47)6-4-30)28-52-17-19-53(20-18-52)34-7-9-36(42(24-34)62-43-23-31-12-16-50-39(31)26-38(43)48)44(55)51-63(58,59)35-8-10-41(40(25-35)54(56)57)61-29-46(49)14-21-60-22-15-46/h3-10,12,16,23-26,50H,11,13-15,17-22,27-29H2,1-2H3,(H,51,55)
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AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145099
PNG
(US8952157, 289 | US9303025, 289)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(CC4)C4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4NC(=O)Cc34)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C50H58ClN7O8S/c1-50(2)19-14-34(42(31-50)33-6-8-35(51)9-7-33)32-55-22-24-57(25-23-55)38-10-12-40(47(28-38)66-46-5-3-4-43-41(46)30-48(59)53-43)49(60)54-67(63,64)39-11-13-44(45(29-39)58(61)62)52-36-15-20-56(21-16-36)37-17-26-65-27-18-37/h3-13,28-29,36-37,52H,14-27,30-32H2,1-2H3,(H,53,59)(H,54,60)
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AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145208
PNG
(US8952157, 399 | US9303025, 399)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OC[C@@H]4CCN(C4)C(CF)CF)c(Cl)c3)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C44H50Cl3F2N7O5S/c1-44(2)11-9-30(37(20-44)29-3-5-31(45)6-4-29)26-54-13-15-55(16-14-54)32-7-8-36(40(17-32)61-34-18-38(46)41(50)51-23-34)42(57)53-62(58,59)35-19-39(47)43(52-24-35)60-27-28-10-12-56(25-28)33(21-48)22-49/h3-8,17-19,23-24,28,33H,9-16,20-22,25-27H2,1-2H3,(H2,50,51)(H,53,57)/t28-/m1/s1
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AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145155
PNG
(US8952157, 346 | US9303025, 346)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4COCCO4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C42H47Cl2N7O8S/c1-42(2)12-11-28(35(22-42)27-3-5-29(43)6-4-27)25-49-13-15-50(16-14-49)30-7-9-34(39(19-30)59-31-20-36(44)40(45)47-23-31)41(52)48-60(55,56)33-8-10-37(38(21-33)51(53)54)46-24-32-26-57-17-18-58-32/h3-10,19-21,23,32,46H,11-18,22,24-26H2,1-2H3,(H2,45,47)(H,48,52)
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AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145159
PNG
(US8952157, 350 | US9303025, 350)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Br)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C43H49BrClN7O7S/c1-43(2)14-11-30(36(24-43)29-3-5-31(45)6-4-29)27-50-15-17-51(18-16-50)32-7-9-35(40(21-32)59-33-22-37(44)41(46)48-26-33)42(53)49-60(56,57)34-8-10-38(39(23-34)52(54)55)47-25-28-12-19-58-20-13-28/h3-10,21-23,26,28,47H,11-20,24-25,27H2,1-2H3,(H2,46,48)(H,49,53)
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AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145172
PNG
(US8952157, 363 | US9303025, 363)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4(F)CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C43H48Cl2FN7O7S/c1-42(2)12-11-29(35(24-42)28-3-5-30(44)6-4-28)26-51-15-17-52(18-16-51)31-7-9-34(39(21-31)60-32-22-36(45)40(47)48-25-32)41(54)50-61(57,58)33-8-10-37(38(23-33)53(55)56)49-27-43(46)13-19-59-20-14-43/h3-10,21-23,25,49H,11-20,24,26-27H2,1-2H3,(H2,47,48)(H,50,54)
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AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145177
PNG
(US8952157, 368 | US9303025, 368)
Show SMILES Cn1c2c(Oc3cc(ccc3C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)N3CCN(CC4=C(CC(C)(C)CC4)c4ccc(Cl)cc4)CC3)cccc2[nH]c1=O
Show InChI InChI=1S/C46H52ClN7O8S/c1-46(2)18-15-32(37(27-46)31-7-9-33(47)10-8-31)29-52-19-21-53(22-20-52)34-11-13-36(42(25-34)62-41-6-4-5-39-43(41)51(3)45(56)49-39)44(55)50-63(59,60)35-12-14-38(40(26-35)54(57)58)48-28-30-16-23-61-24-17-30/h4-14,25-26,30,48H,15-24,27-29H2,1-3H3,(H,49,56)(H,50,55)
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AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145179
PNG
(US8952157, 370 | US9303025, 370)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@@H]4CCN(C4)C4CC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C44H50Cl2N8O6S/c1-44(2)15-13-29(37(24-44)28-3-5-30(45)6-4-28)26-51-17-19-52(20-18-51)33-9-11-36(41(21-33)60-34-22-38(46)42(47)48-25-34)43(55)50-61(58,59)35-10-12-39(40(23-35)54(56)57)49-31-14-16-53(27-31)32-7-8-32/h3-6,9-12,21-23,25,31-32,49H,7-8,13-20,24,26-27H2,1-2H3,(H2,47,48)(H,50,55)/t31-/m1/s1
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AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145180
PNG
(US8952157, 371 | US9303025, 371)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCN(CC4)C(CF)CF)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C46H52Cl2F3N7O7S/c1-45(2)12-11-31(38(24-45)30-3-5-32(47)6-4-30)28-55-17-19-57(20-18-55)33-7-9-37(42(21-33)65-35-22-39(48)43(52)53-27-35)44(59)54-66(62,63)36-8-10-41(40(23-36)58(60)61)64-29-46(51)13-15-56(16-14-46)34(25-49)26-50/h3-10,21-23,27,34H,11-20,24-26,28-29H2,1-2H3,(H2,52,53)(H,54,59)
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AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145187
PNG
(US8952157, 378 | US9303025, 378)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CN(CCO4)C(CF)CF)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C45H52Cl2F2N8O7S/c1-45(2)12-11-30(38(22-45)29-3-5-31(46)6-4-29)27-54-13-15-55(16-14-54)32-7-9-37(42(19-32)64-34-20-39(47)43(50)52-25-34)44(58)53-65(61,62)36-8-10-40(41(21-36)57(59)60)51-26-35-28-56(17-18-63-35)33(23-48)24-49/h3-10,19-21,25,33,35,51H,11-18,22-24,26-28H2,1-2H3,(H2,50,52)(H,53,58)
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AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145195
PNG
(US8952157, 386)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCC(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C44H51Cl2N7O7S/c1-44(2)16-15-30(37(24-44)29-5-7-31(45)8-6-29)27-51-17-19-52(20-18-51)32-9-13-36(41(21-32)60-34-22-38(46)42(47)49-26-34)43(55)50-61(58,59)35-12-14-39(40(23-35)53(56)57)48-25-28-3-10-33(54)11-4-28/h5-9,12-14,21-23,26,28,33,48,54H,3-4,10-11,15-20,24-25,27H2,1-2H3,(H2,47,49)(H,50,55)
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AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145196
PNG
(US8952157, 387 | US9303025, 387)
Show SMILES CC1(C)CC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)CO1)c1ccc(Cl)cc1
Show InChI InChI=1S/C42H47Cl2N7O8S/c1-42(2)22-35(28-3-5-30(43)6-4-28)29(26-58-42)25-49-13-15-50(16-14-49)31-7-9-34(39(19-31)59-32-20-36(44)40(45)47-24-32)41(52)48-60(55,56)33-8-10-37(38(21-33)51(53)54)46-23-27-11-17-57-18-12-27/h3-10,19-21,24,27,46H,11-18,22-23,25-26H2,1-2H3,(H2,45,47)(H,48,52)
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AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145198
PNG
(US8952157, 389 | US9303025, 389)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C42H47Cl2N7O7S/c1-42(2)13-11-29(35(22-42)28-3-5-30(43)6-4-28)25-49-14-16-50(17-15-49)31-7-9-34(39(19-31)58-32-20-36(44)40(45)47-24-32)41(52)48-59(55,56)33-8-10-37(38(21-33)51(53)54)46-23-27-12-18-57-26-27/h3-10,19-21,24,27,46H,11-18,22-23,25-26H2,1-2H3,(H2,45,47)(H,48,52)
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AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145199
PNG
(US8952157, 390 | US9303025, 390)
Show SMILES CC1(C)CC(=C(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(Cl)c3)c(Oc3cnc(N)c(Cl)c3)c2)CO1)c1ccc(Cl)cc1
Show InChI InChI=1S/C41H44Cl3FN6O7S/c1-40(2)20-33(26-3-5-28(42)6-4-26)27(24-57-40)23-50-11-13-51(14-12-50)29-7-8-32(36(17-29)58-30-18-34(43)37(46)47-21-30)38(52)49-59(53,54)31-19-35(44)39(48-22-31)56-25-41(45)9-15-55-16-10-41/h3-8,17-19,21-22H,9-16,20,23-25H2,1-2H3,(H2,46,47)(H,49,52)
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AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145200
PNG
(US8952157, 391 | US9303025, 391)
Show SMILES Nc1ncc(Oc2cc(ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c(c2)[N+]([O-])=O)N2CCN(CC3=C(CCC4(CCN(CC4)C(CF)CF)C3)c3ccc(Cl)cc3)CC2)cc1Cl
Show InChI InChI=1S/C48H56Cl2F2N8O7S/c49-35-3-1-33(2-4-35)40-9-12-48(13-15-58(16-14-48)37(27-51)28-52)26-34(40)31-57-17-19-59(20-18-57)36-5-7-41(45(23-36)67-38-24-42(50)46(53)55-30-38)47(61)56-68(64,65)39-6-8-43(44(25-39)60(62)63)54-29-32-10-21-66-22-11-32/h1-8,23-25,30,32,37,54H,9-22,26-29,31H2,(H2,53,55)(H,56,61)
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AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145201
PNG
(US8952157, 392 | US9303025, 392)
Show SMILES CC(C)N1CCC2(CC1)CCC(=C(CN1CCN(CC1)c1ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c1)C2)c1ccc(Cl)cc1
Show InChI InChI=1S/C48H58Cl2N8O7S/c1-32(2)56-17-15-48(16-18-56)14-11-40(34-3-5-36(49)6-4-34)35(28-48)31-55-19-21-57(22-20-55)37-7-9-41(45(25-37)65-38-26-42(50)46(51)53-30-38)47(59)54-66(62,63)39-8-10-43(44(27-39)58(60)61)52-29-33-12-23-64-24-13-33/h3-10,25-27,30,32-33,52H,11-24,28-29,31H2,1-2H3,(H2,51,53)(H,54,59)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145202
PNG
(US8952157, 393 | US9303025, 393)
Show SMILES CN(C)CC(=O)N1CCC(F)(COc2ncc(cc2Cl)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc(N)c(Cl)c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1
Show InChI InChI=1S/C46H54Cl3FN8O6S/c1-45(2)12-11-31(37(24-45)30-5-7-32(47)8-6-30)27-56-17-19-57(20-18-56)33-9-10-36(40(21-33)64-34-22-38(48)42(51)52-25-34)43(60)54-65(61,62)35-23-39(49)44(53-26-35)63-29-46(50)13-15-58(16-14-46)41(59)28-55(3)4/h5-10,21-23,25-26H,11-20,24,27-29H2,1-4H3,(H2,51,52)(H,54,60)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145205
PNG
(US8952157, 396 | US9303025, 396)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCC(F)(F)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc(N)c(Cl)c3)c2)=C(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C44H49Cl2F2N7O6S/c1-43(2)14-13-30(36(24-43)29-3-5-31(45)6-4-29)27-53-17-19-54(20-18-53)32-7-9-35(40(21-32)61-33-22-37(46)41(49)51-26-33)42(56)52-62(59,60)34-8-10-38(39(23-34)55(57)58)50-25-28-11-15-44(47,48)16-12-28/h3-10,21-23,26,28,50H,11-20,24-25,27H2,1-2H3,(H2,49,51)(H,52,56)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM144970
PNG
(US8952157, 154 | US9303025, 154)
Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1cc2cc[nH]c2cc1F)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C46H51ClFN7O6S/c1-46(2)16-12-32(38(28-46)30-4-6-33(47)7-5-30)29-53-20-22-54(23-21-53)35-8-10-37(43(25-35)61-44-24-31-13-17-49-41(31)27-39(44)48)45(56)51-62(59,60)36-9-11-40(42(26-36)55(57)58)50-34-14-18-52(3)19-15-34/h4-11,13,17,24-27,34,49-50H,12,14-16,18-23,28-29H2,1-3H3,(H,51,56)
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0.0120n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM145176
PNG
(US8952157, 367 | US9303025, 367)
Show SMILES COC1CCC(CNc2ccc(cc2[N+]([O-])=O)S(=O)(=O)NC(=O)c2ccc(cc2Oc2cnc(N)c(Br)c2)N2CCN(CC3=C(CC(C)(C)CC3)c3ccc(Cl)cc3)CC2)CC1
Show InChI InChI=1S/C45H53BrClN7O7S/c1-45(2)17-16-31(38(25-45)30-6-8-32(47)9-7-30)28-52-18-20-53(21-19-52)33-10-14-37(42(22-33)61-35-23-39(46)43(48)50-27-35)44(55)51-62(58,59)36-13-15-40(41(24-36)54(56)57)49-26-29-4-11-34(60-3)12-5-29/h6-10,13-15,22-24,27,29,34,49H,4-5,11-12,16-21,25-26,28H2,1-3H3,(H2,48,50)(H,51,55)
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0.0120n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM144856
PNG
(US8952157, 38 | US9303025, 38)
Show SMILES CN1CCC(CC1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccccc1Cl)N1CCN(CC2=C(CC(C)(C)OC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C43H48Cl2N6O7S/c1-43(2)26-36(29-8-10-31(44)11-9-29)30(28-57-43)27-49-20-22-50(23-21-49)33-12-14-35(41(24-33)58-40-7-5-4-6-37(40)45)42(52)47-59(55,56)34-13-15-38(39(25-34)51(53)54)46-32-16-18-48(3)19-17-32/h4-15,24-25,32,46H,16-23,26-28H2,1-3H3,(H,47,52)
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0.0130n/an/an/an/an/an/an/an/a



AbbVie Inc.; The Walter and Eliza Hall Institute of Medical Research

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US8952157 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65G9
More data for this
Ligand-Target Pair
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