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Compile Data Set for Download or QSAR

Found 29 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50017405   
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
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181888
PNG
(CHEMBL198903 | N-[4-(4,4-dimethylpiperidin-1-yl)be...)
Show SMILES CC1(C)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C34H43N5O6S2/c1-34(2)15-18-38(19-16-34)28-10-8-26(9-11-28)33(40)36-47(43,44)30-12-13-31(32(24-30)39(41)42)35-27(14-17-37-20-22-45-23-21-37)25-46-29-6-4-3-5-7-29/h3-13,24,27,35H,14-23,25H2,1-2H3,(H,36,40)/t27-/m1/s1
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 55n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181869
PNG
(4-((R)-5-dimethylamino-1-phenylsulfanylmethylpenty...)
Show SMILES COc1cc(CCCN2CCOCC2)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCCCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C41H51N5O7S2/c1-44(2)22-8-7-11-34(30-54-35-12-5-4-6-13-35)42-38-21-19-36(29-39(38)46(48)49)55(50,51)43-41(47)33-17-15-32(16-18-33)37-20-14-31(28-40(37)52-3)10-9-23-45-24-26-53-27-25-45/h4-6,12-21,28-29,34,42H,7-11,22-27,30H2,1-3H3,(H,43,47)/t34-/m1/s1
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 59n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM21400
PNG
(CHEMBL192571 | N-[(4-{[(2R)-4-(dimethylamino)-1-(p...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(C)(C)CC1 |r|
Show InChI InChI=1S/C32H41N5O5S2/c1-32(2)17-20-36(21-18-32)26-12-10-24(11-13-26)31(38)34-44(41,42)28-14-15-29(30(22-28)37(39)40)33-25(16-19-35(3)4)23-43-27-8-6-5-7-9-27/h5-15,22,25,33H,16-21,23H2,1-4H3,(H,34,38)/t25-/m1/s1
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 67n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181889
PNG
(4-((R)-5-amino-1-phenylsulfanylmethylpentylamino)-...)
Show SMILES COc1cc(CCCN2CCOCC2)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCCCN)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C39H47N5O7S2/c1-50-38-26-29(8-7-21-43-22-24-51-25-23-43)12-18-35(38)30-13-15-31(16-14-30)39(45)42-53(48,49)34-17-19-36(37(27-34)44(46)47)41-32(9-5-6-20-40)28-52-33-10-3-2-4-11-33/h2-4,10-19,26-27,32,41H,5-9,20-25,28,40H2,1H3,(H,42,45)/t32-/m1/s1
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 70n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181877
PNG
(4-((R)-5-dimethylamino-1-phenylsulfanylmethylpenty...)
Show SMILES CN(C)CCCC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(C)(C)CC1
Show InChI InChI=1S/C34H45N5O5S2/c1-34(2)19-22-38(23-20-34)28-15-13-26(14-16-28)33(40)36-46(43,44)30-17-18-31(32(24-30)39(41)42)35-27(10-8-9-21-37(3)4)25-45-29-11-6-5-7-12-29/h5-7,11-18,24,27,35H,8-10,19-23,25H2,1-4H3,(H,36,40)/t27-/m1/s1
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 73n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181885
PNG
((R)-3-{4-[4-(4,4-dimethylpiperidin-1-yl)benzoylsul...)
Show SMILES CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(C)(C)CC1
Show InChI InChI=1S/C32H39N5O6S2/c1-32(2)16-18-36(19-17-32)25-12-10-23(11-13-25)31(39)34-45(42,43)27-14-15-28(29(21-27)37(40)41)33-24(20-30(38)35(3)4)22-44-26-8-6-5-7-9-26/h5-15,21,24,33H,16-20,22H2,1-4H3,(H,34,39)/t24-/m1/s1
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 75n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181880
PNG
(4-((R)-4-dimethylamino-1-phenylsulfanylmethylbutyl...)
Show SMILES CN(C)CCC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(C)(C)CC1
Show InChI InChI=1S/C33H43N5O5S2/c1-33(2)18-21-37(22-19-33)27-14-12-25(13-15-27)32(39)35-45(42,43)29-16-17-30(31(23-29)38(40)41)34-26(9-8-20-36(3)4)24-44-28-10-6-5-7-11-28/h5-7,10-17,23,26,34H,8-9,18-22,24H2,1-4H3,(H,35,39)/t26-/m1/s1
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 92n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181875
PNG
(4-((R)-3-dimethylamino-1-phenylsulfanylmethylpropy...)
Show SMILES COc1cc(CCCN2CCOCC2)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C39H47N5O7S2/c1-42(2)21-19-32(28-52-33-9-5-4-6-10-33)40-36-18-16-34(27-37(36)44(46)47)53(48,49)41-39(45)31-14-12-30(13-15-31)35-17-11-29(26-38(35)50-3)8-7-20-43-22-24-51-25-23-43/h4-6,9-18,26-27,32,40H,7-8,19-25,28H2,1-3H3,(H,41,45)/t32-/m1/s1
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 116n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181882
PNG
((R)-3-(4-{[2'-methoxy-4'-(3-morpholin-4-ylpropyl)b...)
Show SMILES COc1cc(CCCN2CCOCC2)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@@H](CSc2ccccc2)CC(=O)N(C)C)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C39H45N5O8S2/c1-42(2)38(45)25-31(27-53-32-9-5-4-6-10-32)40-35-18-16-33(26-36(35)44(47)48)54(49,50)41-39(46)30-14-12-29(13-15-30)34-17-11-28(24-37(34)51-3)8-7-19-43-20-22-52-23-21-43/h4-6,9-18,24,26,31,40H,7-8,19-23,25,27H2,1-3H3,(H,41,46)/t31-/m1/s1
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 121n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181881
PNG
(CHEMBL370837 | N-[2'-methoxy-4'-(3-morpholin-4-ylp...)
Show SMILES COc1cc(CCCN2CCOCC2)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C41H49N5O8S2/c1-52-40-28-31(6-5-18-44-20-24-53-25-21-44)9-15-37(40)32-10-12-33(13-11-32)41(47)43-56(50,51)36-14-16-38(39(29-36)46(48)49)42-34(17-19-45-22-26-54-27-23-45)30-55-35-7-3-2-4-8-35/h2-4,7-16,28-29,34,42H,5-6,17-27,30H2,1H3,(H,43,47)/t34-/m1/s1
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 165n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181873
PNG
(CHEMBL383229 | N-[4-(4,4-dimethylpiperidin-1-yl)be...)
Show SMILES CC1(C)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C28H32N4O5S2/c1-28(2)14-17-31(18-15-28)22-10-8-21(9-11-22)27(33)30-39(36,37)24-12-13-25(26(20-24)32(34)35)29-16-19-38-23-6-4-3-5-7-23/h3-13,20,29H,14-19H2,1-2H3,(H,30,33)
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 192n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181891
PNG
(4-((R)-5-amino-1-phenylsulfanylmethylpentylamino)-...)
Show SMILES CC1(C)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCCCN)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H41N5O5S2/c1-32(2)17-20-36(21-18-32)26-13-11-24(12-14-26)31(38)35-44(41,42)28-15-16-29(30(22-28)37(39)40)34-25(8-6-7-19-33)23-43-27-9-4-3-5-10-27/h3-5,9-16,22,25,34H,6-8,17-21,23,33H2,1-2H3,(H,35,38)/t25-/m1/s1
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 231n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181872
PNG
(4-((R)-4-Dimethylamino-1-phenylsulfanylmethylbutyl...)
Show SMILES COc1cc(CCCN2CCOCC2)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C40H49N5O7S2/c1-43(2)21-8-10-33(29-53-34-11-5-4-6-12-34)41-37-20-18-35(28-38(37)45(47)48)54(49,50)42-40(46)32-16-14-31(15-17-32)36-19-13-30(27-39(36)51-3)9-7-22-44-23-25-52-26-24-44/h4-6,11-20,27-28,33,41H,7-10,21-26,29H2,1-3H3,(H,42,46)/t33-/m1/s1
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 317n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181874
PNG
(CHEMBL201670 | N-[2'-methoxy-4'-(3-morpholin-4-yl-...)
Show SMILES COc1cc(CCC(=O)N2CCOCC2)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C35H36N4O8S2/c1-46-33-23-25(8-16-34(40)38-18-20-47-21-19-38)7-14-30(33)26-9-11-27(12-10-26)35(41)37-49(44,45)29-13-15-31(32(24-29)39(42)43)36-17-22-48-28-5-3-2-4-6-28/h2-7,9-15,23-24,36H,8,16-22H2,1H3,(H,37,41)
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 366n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181883
PNG
(3-{2-methoxy-4'-[3-nitro-4-(2-phenylsulfanylethyla...)
Show SMILES COc1cc(CCC(=O)N(C)C)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C33H34N4O7S2/c1-36(2)32(38)18-10-23-9-16-28(31(21-23)44-3)24-11-13-25(14-12-24)33(39)35-46(42,43)27-15-17-29(30(22-27)37(40)41)34-19-20-45-26-7-5-4-6-8-26/h4-9,11-17,21-22,34H,10,18-20H2,1-3H3,(H,35,39)
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 400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181878
PNG
(CHEMBL204822 | N-[2'-methoxy-4'-(3-morpholin-4-ylp...)
Show SMILES COc1cc(CCCN2CCOCC2)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C35H38N4O7S2/c1-45-34-24-26(6-5-18-38-19-21-46-22-20-38)9-15-31(34)27-10-12-28(13-11-27)35(40)37-48(43,44)30-14-16-32(33(25-30)39(41)42)36-17-23-47-29-7-3-2-4-8-29/h2-4,7-16,24-25,36H,5-6,17-23H2,1H3,(H,37,40)
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 402n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181868
PNG
(CHEMBL434952 | N-[4'-(3-hydroxypropyl)-2'-methoxyb...)
Show SMILES COc1cc(CCCO)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C31H31N3O7S2/c1-41-30-20-22(6-5-18-35)9-15-27(30)23-10-12-24(13-11-23)31(36)33-43(39,40)26-14-16-28(29(21-26)34(37)38)32-17-19-42-25-7-3-2-4-8-25/h2-4,7-16,20-21,32,35H,5-6,17-19H2,1H3,(H,33,36)
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 721n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181894
PNG
(CHEMBL378820 | N-[4-(4,4-dimethylpiperidin-1-yl)be...)
Show SMILES CC1(C)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@@H](CCN2CCOCC2)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C34H43N5O6S2/c1-34(2)15-18-38(19-16-34)28-10-8-26(9-11-28)33(40)36-47(43,44)30-12-13-31(32(24-30)39(41)42)35-27(14-17-37-20-22-45-23-21-37)25-46-29-6-4-3-5-7-29/h3-13,24,27,35H,14-23,25H2,1-2H3,(H,36,40)/t27-/m0/s1
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 732n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181870
PNG
(CHEMBL380433 | N-[4'-(3-dimethylaminopropyl)-2'-me...)
Show SMILES COc1cc(CCCN(C)C)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C33H36N4O6S2/c1-36(2)20-7-8-24-11-17-29(32(22-24)43-3)25-12-14-26(15-13-25)33(38)35-45(41,42)28-16-18-30(31(23-28)37(39)40)34-19-21-44-27-9-5-4-6-10-27/h4-6,9-18,22-23,34H,7-8,19-21H2,1-3H3,(H,35,38)
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 1.23E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181867
PNG
(4-((S)-3-dimethylamino-1-phenylsulfanylmethylpropy...)
Show SMILES CN(C)CC[C@@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(C)(C)CC1
Show InChI InChI=1S/C32H41N5O5S2/c1-32(2)17-20-36(21-18-32)26-12-10-24(11-13-26)31(38)34-44(41,42)28-14-15-29(30(22-28)37(39)40)33-25(16-19-35(3)4)23-43-27-8-6-5-7-9-27/h5-15,22,25,33H,16-21,23H2,1-4H3,(H,34,38)/t25-/m0/s1
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 1.26E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181890
PNG
(2-methoxy-4'-[3-nitro-4-(2-phenylsulfanylethylamin...)
Show SMILES COc1cc(ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O)C(=O)N(C)C
Show InChI InChI=1S/C31H30N4O7S2/c1-34(2)31(37)23-13-15-26(29(19-23)42-3)21-9-11-22(12-10-21)30(36)33-44(40,41)25-14-16-27(28(20-25)35(38)39)32-17-18-43-24-7-5-4-6-8-24/h4-16,19-20,32H,17-18H2,1-3H3,(H,33,36)
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 1.98E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181893
PNG
(4-((S)-3-dimethylamino-1-phenylsulfanylmethylpropy...)
Show SMILES COc1cc(CCCN2CCOCC2)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C39H47N5O7S2/c1-42(2)21-19-32(28-52-33-9-5-4-6-10-33)40-36-18-16-34(27-37(36)44(46)47)53(48,49)41-39(45)31-14-12-30(13-15-31)35-17-11-29(26-38(35)50-3)8-7-20-43-22-24-51-25-23-43/h4-6,9-18,26-27,32,40H,7-8,19-25,28H2,1-3H3,(H,41,45)/t32-/m0/s1
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 2.16E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181892
PNG
(4-{4-[3-nitro-4-(2-phenylsulfanylethylamino)benzen...)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C30H35N5O7S2/c1-30(2,3)42-29(37)34-18-16-33(17-19-34)23-11-9-22(10-12-23)28(36)32-44(40,41)25-13-14-26(27(21-25)35(38)39)31-15-20-43-24-7-5-4-6-8-24/h4-14,21,31H,15-20H2,1-3H3,(H,32,36)
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 2.88E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181895
PNG
(CHEMBL378808 | N-[4'-(2-dimethylaminoethyl)-2'-met...)
Show SMILES COc1cc(CCN(C)C)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H34N4O6S2/c1-35(2)19-17-23-9-15-28(31(21-23)42-3)24-10-12-25(13-11-24)32(37)34-44(40,41)27-14-16-29(30(22-27)36(38)39)33-18-20-43-26-7-5-4-6-8-26/h4-16,21-22,33H,17-20H2,1-3H3,(H,34,37)
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 3.26E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181871
PNG
(4-{4-[3-nitro-4-(2-phenylsulfanylethylamino)benzen...)
Show SMILES CN(C)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C28H32N6O6S2/c1-31(2)28(36)33-17-15-32(16-18-33)22-10-8-21(9-11-22)27(35)30-42(39,40)24-12-13-25(26(20-24)34(37)38)29-14-19-41-23-6-4-3-5-7-23/h3-13,20,29H,14-19H2,1-2H3,(H,30,35)
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 3.54E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181886
PNG
(CHEMBL201669 | N-(4'-dimethylaminomethyl-2'-methox...)
Show SMILES COc1cc(CN(C)C)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C31H32N4O6S2/c1-34(2)21-22-9-15-27(30(19-22)41-3)23-10-12-24(13-11-23)31(36)33-43(39,40)26-14-16-28(29(20-26)35(37)38)32-17-18-42-25-7-5-4-6-8-25/h4-16,19-20,32H,17-18,21H2,1-3H3,(H,33,36)
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 4.57E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181884
PNG
(CHEMBL204915 | N-(4-morpholin-4-ylbenzoyl)-3-nitro...)
Show SMILES [O-][N+](=O)c1cc(ccc1NCCSc1ccccc1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C25H26N4O6S2/c30-25(19-6-8-20(9-7-19)28-13-15-35-16-14-28)27-37(33,34)22-10-11-23(24(18-22)29(31)32)26-12-17-36-21-4-2-1-3-5-21/h1-11,18,26H,12-17H2,(H,27,30)
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>1.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181879
PNG
(2-{2-methoxy-4'-[3-nitro-4-(2-phenylsulfanylethyla...)
Show SMILES COc1cc(CC(=O)N(C)C)ccc1-c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H32N4O7S2/c1-35(2)31(37)20-22-9-15-27(30(19-22)43-3)23-10-12-24(13-11-23)32(38)34-45(41,42)26-14-16-28(29(21-26)36(39)40)33-17-18-44-25-7-5-4-6-8-25/h4-16,19,21,33H,17-18,20H2,1-3H3,(H,34,38)
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>1.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50181887
PNG
(CHEMBL202509 | N-[4-(4-acetylpiperazin-1-yl)benzoy...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(NCCSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C27H29N5O6S2/c1-20(33)30-14-16-31(17-15-30)22-9-7-21(8-10-22)27(34)29-40(37,38)24-11-12-25(26(19-24)32(35)36)28-13-18-39-23-5-3-2-4-6-23/h2-12,19,28H,13-18H2,1H3,(H,29,34)
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>1.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl2 by fluorescence polarization assay

J Med Chem 49: 1165-81 (2006)


Article DOI: 10.1021/jm050754u
BindingDB Entry DOI: 10.7270/Q2VM4BT0
More data for this
Ligand-Target Pair