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Compile Data Set for Download or QSAR

Found 153 hits with Last Name = 'russell' and Initial = 'dj'   
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
Substance-P receptor


(Homo sapiens (Human))
BDBM50138823
PNG
(3-Cyano-2-ethyl-naphthalene-1-carboxylic acid ((S)...)
Show SMILES CCc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(CC1)c1ccccc1[S@](C)=O)c1ccc(Cl)c(Cl)c1)C#N
Show InChI InChI=1S/C37H39Cl2N3O2S/c1-4-30-29(23-40)21-27-9-5-6-11-32(27)36(30)37(43)41(2)24-28(26-13-14-33(38)34(39)22-26)17-20-42-18-15-25(16-19-42)31-10-7-8-12-35(31)45(3)44/h5-14,21-22,25,28H,4,15-20,24H2,1-3H3/t28-,45+/m1/s1
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0.400n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Tachykinin receptor 1 was determined by using [3H]-SP as a radioligand


J Med Chem 47: 519-29 (2004)


Article DOI: 10.1021/jm030197g
BindingDB Entry DOI: 10.7270/Q2FJ2G6D
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50138823
PNG
(3-Cyano-2-ethyl-naphthalene-1-carboxylic acid ((S)...)
Show SMILES CCc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(CC1)c1ccccc1[S@](C)=O)c1ccc(Cl)c(Cl)c1)C#N
Show InChI InChI=1S/C37H39Cl2N3O2S/c1-4-30-29(23-40)21-27-9-5-6-11-32(27)36(30)37(43)41(2)24-28(26-13-14-33(38)34(39)22-26)17-20-42-18-15-25(16-19-42)31-10-7-8-12-35(31)45(3)44/h5-14,21-22,25,28H,4,15-20,24H2,1-3H3/t28-,45+/m1/s1
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1.24n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Tachykinin receptor 1 was determined by using [3H]-SP as a radioligand


J Med Chem 47: 519-29 (2004)


Article DOI: 10.1021/jm030197g
BindingDB Entry DOI: 10.7270/Q2FJ2G6D
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50138823
PNG
(3-Cyano-2-ethyl-naphthalene-1-carboxylic acid ((S)...)
Show SMILES CCc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(CC1)c1ccccc1[S@](C)=O)c1ccc(Cl)c(Cl)c1)C#N
Show InChI InChI=1S/C37H39Cl2N3O2S/c1-4-30-29(23-40)21-27-9-5-6-11-32(27)36(30)37(43)41(2)24-28(26-13-14-33(38)34(39)22-26)17-20-42-18-15-25(16-19-42)31-10-7-8-12-35(31)45(3)44/h5-14,21-22,25,28H,4,15-20,24H2,1-3H3/t28-,45+/m1/s1
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1.71n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Tachykinin receptor 1 was determined by using [3H]-SP as a radioligand


J Med Chem 47: 519-29 (2004)


Article DOI: 10.1021/jm030197g
BindingDB Entry DOI: 10.7270/Q2FJ2G6D
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50138823
PNG
(3-Cyano-2-ethyl-naphthalene-1-carboxylic acid ((S)...)
Show SMILES CCc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(CC1)c1ccccc1[S@](C)=O)c1ccc(Cl)c(Cl)c1)C#N
Show InChI InChI=1S/C37H39Cl2N3O2S/c1-4-30-29(23-40)21-27-9-5-6-11-32(27)36(30)37(43)41(2)24-28(26-13-14-33(38)34(39)22-26)17-20-42-18-15-25(16-19-42)31-10-7-8-12-35(31)45(3)44/h5-14,21-22,25,28H,4,15-20,24H2,1-3H3/t28-,45+/m1/s1
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2.94n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Tachykinin receptor 1 was determined by using [3H]-SP as a radioligand


J Med Chem 47: 519-29 (2004)


Article DOI: 10.1021/jm030197g
BindingDB Entry DOI: 10.7270/Q2FJ2G6D
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50138823
PNG
(3-Cyano-2-ethyl-naphthalene-1-carboxylic acid ((S)...)
Show SMILES CCc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(CC1)c1ccccc1[S@](C)=O)c1ccc(Cl)c(Cl)c1)C#N
Show InChI InChI=1S/C37H39Cl2N3O2S/c1-4-30-29(23-40)21-27-9-5-6-11-32(27)36(30)37(43)41(2)24-28(26-13-14-33(38)34(39)22-26)17-20-42-18-15-25(16-19-42)31-10-7-8-12-35(31)45(3)44/h5-14,21-22,25,28H,4,15-20,24H2,1-3H3/t28-,45+/m1/s1
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6.94n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Tachykinin receptor 1 was determined by using [3H]-SP as a radioligand


J Med Chem 47: 519-29 (2004)


Article DOI: 10.1021/jm030197g
BindingDB Entry DOI: 10.7270/Q2FJ2G6D
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50138823
PNG
(3-Cyano-2-ethyl-naphthalene-1-carboxylic acid ((S)...)
Show SMILES CCc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(CC1)c1ccccc1[S@](C)=O)c1ccc(Cl)c(Cl)c1)C#N
Show InChI InChI=1S/C37H39Cl2N3O2S/c1-4-30-29(23-40)21-27-9-5-6-11-32(27)36(30)37(43)41(2)24-28(26-13-14-33(38)34(39)22-26)17-20-42-18-15-25(16-19-42)31-10-7-8-12-35(31)45(3)44/h5-14,21-22,25,28H,4,15-20,24H2,1-3H3/t28-,45+/m1/s1
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22n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Tachykinin receptor 2 was determined by using [125I]-NKA as a radioligand


J Med Chem 47: 519-29 (2004)


Article DOI: 10.1021/jm030197g
BindingDB Entry DOI: 10.7270/Q2FJ2G6D
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50138823
PNG
(3-Cyano-2-ethyl-naphthalene-1-carboxylic acid ((S)...)
Show SMILES CCc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(CC1)c1ccccc1[S@](C)=O)c1ccc(Cl)c(Cl)c1)C#N
Show InChI InChI=1S/C37H39Cl2N3O2S/c1-4-30-29(23-40)21-27-9-5-6-11-32(27)36(30)37(43)41(2)24-28(26-13-14-33(38)34(39)22-26)17-20-42-18-15-25(16-19-42)31-10-7-8-12-35(31)45(3)44/h5-14,21-22,25,28H,4,15-20,24H2,1-3H3/t28-,45+/m1/s1
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23n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Tachykinin receptor 2 was determined by using [125I]-NKA as a radioligand


J Med Chem 47: 519-29 (2004)


Article DOI: 10.1021/jm030197g
BindingDB Entry DOI: 10.7270/Q2FJ2G6D
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50138823
PNG
(3-Cyano-2-ethyl-naphthalene-1-carboxylic acid ((S)...)
Show SMILES CCc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(CC1)c1ccccc1[S@](C)=O)c1ccc(Cl)c(Cl)c1)C#N
Show InChI InChI=1S/C37H39Cl2N3O2S/c1-4-30-29(23-40)21-27-9-5-6-11-32(27)36(30)37(43)41(2)24-28(26-13-14-33(38)34(39)22-26)17-20-42-18-15-25(16-19-42)31-10-7-8-12-35(31)45(3)44/h5-14,21-22,25,28H,4,15-20,24H2,1-3H3/t28-,45+/m1/s1
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33n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Tachykinin receptor 2 was determined by using [125I]-NKA as a radioligand


J Med Chem 47: 519-29 (2004)


Article DOI: 10.1021/jm030197g
BindingDB Entry DOI: 10.7270/Q2FJ2G6D
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50138823
PNG
(3-Cyano-2-ethyl-naphthalene-1-carboxylic acid ((S)...)
Show SMILES CCc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(CC1)c1ccccc1[S@](C)=O)c1ccc(Cl)c(Cl)c1)C#N
Show InChI InChI=1S/C37H39Cl2N3O2S/c1-4-30-29(23-40)21-27-9-5-6-11-32(27)36(30)37(43)41(2)24-28(26-13-14-33(38)34(39)22-26)17-20-42-18-15-25(16-19-42)31-10-7-8-12-35(31)45(3)44/h5-14,21-22,25,28H,4,15-20,24H2,1-3H3/t28-,45+/m1/s1
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35n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Tachykinin receptor 2 was determined by using [125I]-NKA as a radioligand


J Med Chem 47: 519-29 (2004)


Article DOI: 10.1021/jm030197g
BindingDB Entry DOI: 10.7270/Q2FJ2G6D
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50138823
PNG
(3-Cyano-2-ethyl-naphthalene-1-carboxylic acid ((S)...)
Show SMILES CCc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(CC1)c1ccccc1[S@](C)=O)c1ccc(Cl)c(Cl)c1)C#N
Show InChI InChI=1S/C37H39Cl2N3O2S/c1-4-30-29(23-40)21-27-9-5-6-11-32(27)36(30)37(43)41(2)24-28(26-13-14-33(38)34(39)22-26)17-20-42-18-15-25(16-19-42)31-10-7-8-12-35(31)45(3)44/h5-14,21-22,25,28H,4,15-20,24H2,1-3H3/t28-,45+/m1/s1
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37n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Tachykinin receptor 2 was determined by using [125I]-NKA as a radioligand


J Med Chem 47: 519-29 (2004)


Article DOI: 10.1021/jm030197g
BindingDB Entry DOI: 10.7270/Q2FJ2G6D
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50138823
PNG
(3-Cyano-2-ethyl-naphthalene-1-carboxylic acid ((S)...)
Show SMILES CCc1c(cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(CC1)c1ccccc1[S@](C)=O)c1ccc(Cl)c(Cl)c1)C#N
Show InChI InChI=1S/C37H39Cl2N3O2S/c1-4-30-29(23-40)21-27-9-5-6-11-32(27)36(30)37(43)41(2)24-28(26-13-14-33(38)34(39)22-26)17-20-42-18-15-25(16-19-42)31-10-7-8-12-35(31)45(3)44/h5-14,21-22,25,28H,4,15-20,24H2,1-3H3/t28-,45+/m1/s1
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97n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Tachykinin receptor 3 was determined by using [125I]-MePhe-NKB as a radioligand


J Med Chem 47: 519-29 (2004)


Article DOI: 10.1021/jm030197g
BindingDB Entry DOI: 10.7270/Q2FJ2G6D
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388706
PNG
(CHEMBL2059863)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ncc([nH]1)C(F)(F)F
Show InChI InChI=1S/C24H19F3N4O2/c1-15-5-6-17(22-29-13-21(31-22)24(25,26)27)12-20(15)30-23(32)16-7-9-19(10-8-16)33-14-18-4-2-3-11-28-18/h2-13H,14H2,1H3,(H,29,31)(H,30,32)
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n/an/a 2.40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388707
PNG
(CHEMBL2059864)
Show SMILES Cc1c[nH]c(n1)-c1ccc(C)c(NC(=O)c2ccc(OCc3ccccn3)cc2)c1
Show InChI InChI=1S/C24H22N4O2/c1-16-6-7-19(23-26-14-17(2)27-23)13-22(16)28-24(29)18-8-10-21(11-9-18)30-15-20-5-3-4-12-25-20/h3-14H,15H2,1-2H3,(H,26,27)(H,28,29)
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n/an/a 2.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50044926
PNG
(CHEMBL3309312)
Show SMILES CN(C)CCOc1cccc(c1CN1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C49H56ClF3N6O7S3/c1-56(2)27-32-66-46-10-6-9-43(36-11-15-38(50)16-12-36)44(46)34-58-23-25-59(26-24-58)40-17-13-37(14-18-40)48(60)55-69(63,64)42-19-20-45(47(33-42)68(61,62)49(51,52)53)54-39(21-22-57-28-30-65-31-29-57)35-67-41-7-4-3-5-8-41/h3-20,33,39,54H,21-32,34-35H2,1-2H3,(H,55,60)/t39-/s2
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BCL-2 overexpressed in mouse FDC-P1 cells assessed as cell viability after 24 hrs by Cell Titer Glo assay


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388708
PNG
(CHEMBL2059866)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1cn(C)cn1
Show InChI InChI=1S/C24H22N4O2/c1-17-6-7-19(23-14-28(2)16-26-23)13-22(17)27-24(29)18-8-10-21(11-9-18)30-15-20-5-3-4-12-25-20/h3-14,16H,15H2,1-2H3,(H,27,29)
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388705
PNG
(CHEMBL2059859)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C27H22N4O2/c1-18-9-10-20(26-29-23-7-2-3-8-24(23)30-26)16-25(18)31-27(32)19-11-13-22(14-12-19)33-17-21-6-4-5-15-28-21/h2-16H,17H2,1H3,(H,29,30)(H,31,32)
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388709
PNG
(CHEMBL2059867)
Show SMILES Cc1nc(c[nH]1)-c1ccc(C)c(NC(=O)c2ccc(OCc3ccccn3)cc2)c1
Show InChI InChI=1S/C24H22N4O2/c1-16-6-7-19(23-14-26-17(2)27-23)13-22(16)28-24(29)18-8-10-21(11-9-18)30-15-20-5-3-4-12-25-20/h3-14H,15H2,1-2H3,(H,26,27)(H,28,29)
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388704
PNG
(CHEMBL2059871)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1cc([nH]n1)C(F)(F)F
Show InChI InChI=1S/C24H19F3N4O2/c1-15-5-6-17(21-13-22(31-30-21)24(25,26)27)12-20(15)29-23(32)16-7-9-19(10-8-16)33-14-18-4-2-3-11-28-18/h2-13H,14H2,1H3,(H,29,32)(H,30,31)
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388710
PNG
(CHEMBL2059868)
Show SMILES Cc1[nH]cnc1-c1ccc(C)c(NC(=O)c2ccc(OCc3ccccn3)cc2)c1
Show InChI InChI=1S/C24H22N4O2/c1-16-6-7-19(23-17(2)26-15-27-23)13-22(16)28-24(29)18-8-10-21(11-9-18)30-14-20-5-3-4-12-25-20/h3-13,15H,14H2,1-2H3,(H,26,27)(H,28,29)
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50044949
PNG
(CHEMBL3309307)
Show SMILES FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccncc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1/C44H46ClF3N6O6S3/c45-35-10-6-32(7-11-35)40-29-49-18-16-34(40)30-53-20-22-54(23-21-53)37-12-8-33(9-13-37)43(55)51-63(58,59)39-14-15-41(42(28-39)62(56,57)44(46,47)48)50-36(17-19-52-24-26-60-27-25-52)31-61-38-4-2-1-3-5-38/h1-16,18,28-29,36,50H,17,19-27,30-31H2,(H,51,55)/t36-/s2
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n/an/a<10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after ...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50044940
PNG
(CHEMBL3311491)
Show SMILES NCC1(Cc2ccccc2-c2ccc(Cl)cc2)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F |r|
Show InChI InChI=1/C47H51ClF3N5O6S3/c48-37-14-10-34(11-15-37)42-9-5-4-6-36(42)31-46(33-52)21-24-56(25-22-46)39-16-12-35(13-17-39)45(57)54-65(60,61)41-18-19-43(44(30-41)64(58,59)47(49,50)51)53-38(20-23-55-26-28-62-29-27-55)32-63-40-7-2-1-3-8-40/h1-19,30,38,53H,20-29,31-33,52H2,(H,54,57)/t38-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50044923
PNG
(CHEMBL3311490)
Show SMILES FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(Cc2ccccc2-c2ccc(Cl)cc2)(CC1)C#N |r|
Show InChI InChI=1/C47H47ClF3N5O6S3/c48-37-14-10-34(11-15-37)42-9-5-4-6-36(42)31-46(33-52)21-24-56(25-22-46)39-16-12-35(13-17-39)45(57)54-65(60,61)41-18-19-43(44(30-41)64(58,59)47(49,50)51)53-38(20-23-55-26-28-62-29-27-55)32-63-40-7-2-1-3-8-40/h1-19,30,38,53H,20-29,31-32H2,(H,54,57)/t38-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50044953
PNG
(CHEMBL3309310)
Show SMILES Cn1ncc(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)c1-c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C43H47ClF3N7O6S3/c1-51-41(31-7-11-34(44)12-8-31)33(28-48-51)29-53-19-21-54(22-20-53)36-13-9-32(10-14-36)42(55)50-63(58,59)38-15-16-39(40(27-38)62(56,57)43(45,46)47)49-35(17-18-52-23-25-60-26-24-52)30-61-37-5-3-2-4-6-37/h2-16,27-28,35,49H,17-26,29-30H2,1H3,(H,50,55)/t35-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after ...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50044924
PNG
(CHEMBL3309311)
Show SMILES CN(C)C(=O)COc1cccc(c1CN1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C49H54ClF3N6O8S3/c1-56(2)47(60)33-67-45-10-6-9-42(35-11-15-37(50)16-12-35)43(45)32-58-23-25-59(26-24-58)39-17-13-36(14-18-39)48(61)55-70(64,65)41-19-20-44(46(31-41)69(62,63)49(51,52)53)54-38(21-22-57-27-29-66-30-28-57)34-68-40-7-4-3-5-8-40/h3-20,31,38,54H,21-30,32-34H2,1-2H3,(H,55,61)/t38-/s2
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n/an/a<10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after ...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50044925
PNG
(CHEMBL3309262)
Show SMILES CN(C)C(=O)COc1ccc(c(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)c1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C49H54ClF3N6O8S3/c1-56(2)47(60)33-67-41-16-18-44(35-8-12-38(50)13-9-35)37(30-41)32-58-22-24-59(25-23-58)40-14-10-36(11-15-40)48(61)55-70(64,65)43-17-19-45(46(31-43)69(62,63)49(51,52)53)54-39(20-21-57-26-28-66-29-27-57)34-68-42-6-4-3-5-7-42/h3-19,30-31,39,54H,20-29,32-34H2,1-2H3,(H,55,61)/t39-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after ...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50044926
PNG
(CHEMBL3309312)
Show SMILES CN(C)CCOc1cccc(c1CN1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C49H56ClF3N6O7S3/c1-56(2)27-32-66-46-10-6-9-43(36-11-15-38(50)16-12-36)44(46)34-58-23-25-59(26-24-58)40-17-13-37(14-18-40)48(60)55-69(63,64)42-19-20-45(47(33-42)68(61,62)49(51,52)53)54-39(21-22-57-28-30-65-31-29-57)35-67-41-7-4-3-5-8-41/h3-20,33,39,54H,21-32,34-35H2,1-2H3,(H,55,60)/t39-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after ...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50044944
PNG
(CHEMBL3311493)
Show SMILES OCC1(Cc2ccccc2-c2ccc(Cl)cc2)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F |r|
Show InChI InChI=1/C47H50ClF3N4O7S3/c48-37-14-10-34(11-15-37)42-9-5-4-6-36(42)31-46(33-56)21-24-55(25-22-46)39-16-12-35(13-17-39)45(57)53-65(60,61)41-18-19-43(44(30-41)64(58,59)47(49,50)51)52-38(20-23-54-26-28-62-29-27-54)32-63-40-7-2-1-3-8-40/h1-19,30,38,52,56H,20-29,31-33H2,(H,53,57)/t38-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50044953
PNG
(CHEMBL3309310)
Show SMILES Cn1ncc(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)c1-c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C43H47ClF3N7O6S3/c1-51-41(31-7-11-34(44)12-8-31)33(28-48-51)29-53-19-21-54(22-20-53)36-13-9-32(10-14-36)42(55)50-63(58,59)38-15-16-39(40(27-38)62(56,57)43(45,46)47)49-35(17-18-52-23-25-60-26-24-52)30-61-37-5-3-2-4-6-37/h2-16,27-28,35,49H,17-26,29-30H2,1H3,(H,50,55)/t35-/s2
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50044924
PNG
(CHEMBL3309311)
Show SMILES CN(C)C(=O)COc1cccc(c1CN1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C49H54ClF3N6O8S3/c1-56(2)47(60)33-67-45-10-6-9-42(35-11-15-37(50)16-12-35)43(45)32-58-23-25-59(26-24-58)39-17-13-36(14-18-39)48(61)55-70(64,65)41-19-20-44(46(31-41)69(62,63)49(51,52)53)54-38(21-22-57-27-29-66-30-28-57)34-68-40-7-4-3-5-8-40/h3-20,31,38,54H,21-30,32-34H2,1-2H3,(H,55,61)/t38-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50044940
PNG
(CHEMBL3311491)
Show SMILES NCC1(Cc2ccccc2-c2ccc(Cl)cc2)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F |r|
Show InChI InChI=1/C47H51ClF3N5O6S3/c48-37-14-10-34(11-15-37)42-9-5-4-6-36(42)31-46(33-52)21-24-56(25-22-46)39-16-12-35(13-17-39)45(57)54-65(60,61)41-18-19-43(44(30-41)64(58,59)47(49,50)51)53-38(20-23-55-26-28-62-29-27-55)32-63-40-7-2-1-3-8-40/h1-19,30,38,53H,20-29,31-33,52H2,(H,54,57)/t38-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after ...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50044927
PNG
(CHEMBL3309313)
Show SMILES CN(C)CCOc1ccc(c(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)c1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C49H56ClF3N6O7S3/c1-56(2)26-31-66-42-16-18-45(36-8-12-39(50)13-9-36)38(32-42)34-58-22-24-59(25-23-58)41-14-10-37(11-15-41)48(60)55-69(63,64)44-17-19-46(47(33-44)68(61,62)49(51,52)53)54-40(20-21-57-27-29-65-30-28-57)35-67-43-6-4-3-5-7-43/h3-19,32-33,40,54H,20-31,34-35H2,1-2H3,(H,55,60)/t40-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after ...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50044925
PNG
(CHEMBL3309262)
Show SMILES CN(C)C(=O)COc1ccc(c(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)c1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C49H54ClF3N6O8S3/c1-56(2)47(60)33-67-41-16-18-44(35-8-12-38(50)13-9-35)37(30-41)32-58-22-24-59(25-23-58)40-14-10-36(11-15-40)48(61)55-70(64,65)43-17-19-45(46(31-43)69(62,63)49(51,52)53)54-39(20-21-57-26-28-66-29-27-57)34-68-42-6-4-3-5-7-42/h3-19,30-31,39,54H,20-29,32-34H2,1-2H3,(H,55,61)/t39-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50044927
PNG
(CHEMBL3309313)
Show SMILES CN(C)CCOc1ccc(c(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)c1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C49H56ClF3N6O7S3/c1-56(2)26-31-66-42-16-18-45(36-8-12-39(50)13-9-36)38(32-42)34-58-22-24-59(25-23-58)41-14-10-37(11-15-41)48(60)55-69(63,64)44-17-19-46(47(33-44)68(61,62)49(51,52)53)54-40(20-21-57-27-29-65-30-28-57)35-67-43-6-4-3-5-7-43/h3-19,32-33,40,54H,20-31,34-35H2,1-2H3,(H,55,60)/t40-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50044936
PNG
(CHEMBL3311486)
Show SMILES FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)C(=O)c1ccccc1-c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C46H46ClF3N4O7S3/c47-35-14-10-32(11-15-35)40-8-4-5-9-41(40)44(55)33-20-24-54(25-21-33)37-16-12-34(13-17-37)45(56)52-64(59,60)39-18-19-42(43(30-39)63(57,58)46(48,49)50)51-36(22-23-53-26-28-61-29-27-53)31-62-38-6-2-1-3-7-38/h1-19,30,33,36,51H,20-29,31H2,(H,52,56)/t36-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50044923
PNG
(CHEMBL3311490)
Show SMILES FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(Cc2ccccc2-c2ccc(Cl)cc2)(CC1)C#N |r|
Show InChI InChI=1/C47H47ClF3N5O6S3/c48-37-14-10-34(11-15-37)42-9-5-4-6-36(42)31-46(33-52)21-24-56(25-22-46)39-16-12-35(13-17-39)45(57)54-65(60,61)41-18-19-43(44(30-41)64(58,59)47(49,50)51)53-38(20-23-55-26-28-62-29-27-55)32-63-40-7-2-1-3-8-40/h1-19,30,38,53H,20-29,31-32H2,(H,54,57)/t38-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after ...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50044920
PNG
(CHEMBL3311329)
Show SMILES FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1/C45H47ClF3N5O6S3/c46-36-14-10-33(11-15-36)41-9-5-4-6-35(41)31-53-22-24-54(25-23-53)38-16-12-34(13-17-38)44(55)51-63(58,59)40-18-19-42(43(30-40)62(56,57)45(47,48)49)50-37(20-21-52-26-28-60-29-27-52)32-61-39-7-2-1-3-8-39/h1-19,30,37,50H,20-29,31-32H2,(H,51,55)/t37-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after ...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50044922
PNG
(CHEMBL3311488)
Show SMILES [O-][S@+](C1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)c1ccccc1-c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C45H46ClF3N4O7S4/c46-34-14-10-32(11-15-34)40-8-4-5-9-42(40)62(55)38-21-24-53(25-22-38)36-16-12-33(13-17-36)44(54)51-64(58,59)39-18-19-41(43(30-39)63(56,57)45(47,48)49)50-35(20-23-52-26-28-60-29-27-52)31-61-37-6-2-1-3-7-37/h1-19,30,35,38,50H,20-29,31H2,(H,51,54)/t35-,62-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388712
PNG
(CHEMBL2059870)
Show SMILES Cc1nn(C)c(C)c1-c1ccc(C)c(NC(=O)c2ccc(OCc3ccccn3)cc2)c1
Show InChI InChI=1S/C26H26N4O2/c1-17-8-9-21(25-18(2)29-30(4)19(25)3)15-24(17)28-26(31)20-10-12-23(13-11-20)32-16-22-7-5-6-14-27-22/h5-15H,16H2,1-4H3,(H,28,31)
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n/an/a 12n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50044920
PNG
(CHEMBL3311329)
Show SMILES FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1/C45H47ClF3N5O6S3/c46-36-14-10-33(11-15-36)41-9-5-4-6-35(41)31-53-22-24-54(25-23-53)38-16-12-34(13-17-38)44(55)51-63(58,59)40-18-19-42(43(30-40)62(56,57)45(47,48)49)50-37(20-21-52-26-28-60-29-27-52)32-61-39-7-2-1-3-8-39/h1-19,30,37,50H,20-29,31-32H2,(H,51,55)/t37-/s2
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n/an/a 14n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BCL-2 overexpressed in mouse FDC-P1 cells assessed as cell viability after 24 hrs by Cell Titer Glo assay


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50270877
PNG
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)
Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5|
Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BCL-2 overexpressed in mouse FDC-P1 cells assessed as cell viability after 24 hrs by Cell Titer Glo assay


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50044949
PNG
(CHEMBL3309307)
Show SMILES FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccncc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1/C44H46ClF3N6O6S3/c45-35-10-6-32(7-11-35)40-29-49-18-16-34(40)30-53-20-22-54(23-21-53)37-12-8-33(9-13-37)43(55)51-63(58,59)39-14-15-41(42(28-39)62(56,57)44(46,47)48)50-36(17-19-52-24-26-60-27-25-52)31-61-38-4-2-1-3-5-38/h1-16,18,28-29,36,50H,17,19-27,30-31H2,(H,51,55)/t36-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50044920
PNG
(CHEMBL3311329)
Show SMILES FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1/C45H47ClF3N5O6S3/c46-36-14-10-33(11-15-36)41-9-5-4-6-35(41)31-53-22-24-54(25-23-53)38-16-12-34(13-17-38)44(55)51-63(58,59)40-18-19-42(43(30-40)62(56,57)45(47,48)49)50-37(20-21-52-26-28-60-29-27-52)32-61-39-7-2-1-3-8-39/h1-19,30,37,50H,20-29,31-32H2,(H,51,55)/t37-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50044942
PNG
(CHEMBL3311492)
Show SMILES CCOC(=O)C1(Cc2ccccc2-c2ccc(Cl)cc2)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F |r|
Show InChI InChI=1/C49H52ClF3N4O8S3/c1-2-65-47(59)48(33-37-8-6-7-11-43(37)35-12-16-38(50)17-13-35)23-26-57(27-24-48)40-18-14-36(15-19-40)46(58)55-68(62,63)42-20-21-44(45(32-42)67(60,61)49(51,52)53)54-39(22-25-56-28-30-64-31-29-56)34-66-41-9-4-3-5-10-41/h3-21,32,39,54H,2,22-31,33-34H2,1H3,(H,55,58)/t39-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after ...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50153846
PNG
(4-methyl-1-[3-(1,4-oxazinan-4-yl)phenylcarboxamido...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)N2CCOCC2)cc1NC(=O)c1ccc(OCc2cscn2)cc1
Show InChI InChI=1S/C29H28N4O4S/c1-20-5-8-23(31-29(35)22-3-2-4-25(15-22)33-11-13-36-14-12-33)16-27(20)32-28(34)21-6-9-26(10-7-21)37-17-24-18-38-19-30-24/h2-10,15-16,18-19H,11-14,17H2,1H3,(H,31,35)(H,32,34)
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n/an/a 17n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50044921
PNG
(CHEMBL3311480)
Show SMILES FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)NC(=O)c1cnc(nc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1/C43H45ClF3N7O6S3/c44-34-12-10-31(11-13-34)38-9-5-4-6-32(38)29-53-18-20-54(21-19-53)42-48-27-33(28-49-42)41(55)51-63(58,59)37-14-15-39(40(26-37)62(56,57)43(45,46)47)50-35(16-17-52-22-24-60-25-23-52)30-61-36-7-2-1-3-8-36/h1-15,26-28,35,50H,16-25,29-30H2,(H,51,55)/t35-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after ...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50044934
PNG
(CHEMBL3311484)
Show SMILES FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCP(=O)(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1/C45H47ClF3N4O7PS3/c46-36-14-10-33(11-15-36)41-9-5-4-6-35(41)31-61(55)28-24-53(25-29-61)38-16-12-34(13-17-38)44(54)51-64(58,59)40-18-19-42(43(30-40)63(56,57)45(47,48)49)50-37(20-21-52-22-26-60-27-23-52)32-62-39-7-2-1-3-8-39/h1-19,30,37,50H,20-29,31-32H2,(H,51,54)/t37-/s2
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n/an/a 18n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50044922
PNG
(CHEMBL3311488)
Show SMILES [O-][S@+](C1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)c1ccccc1-c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C45H46ClF3N4O7S4/c46-34-14-10-32(11-15-34)40-8-4-5-9-42(40)62(55)38-21-24-53(25-22-38)36-16-12-33(13-17-36)44(54)51-64(58,59)39-18-19-41(43(30-39)63(56,57)45(47,48)49)50-35(20-23-52-26-28-60-29-27-52)31-61-37-6-2-1-3-7-37/h1-19,30,35,38,50H,20-29,31H2,(H,51,54)/t35-,62-/s2
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n/an/a 19n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after ...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50044928
PNG
(CHEMBL3311330)
Show SMILES FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)NC(=N)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1/C45H48ClF3N6O5S3/c46-36-14-10-33(11-15-36)41-9-5-4-6-35(41)31-54-22-24-55(25-23-54)38-16-12-34(13-17-38)44(50)52-63(58,59)40-18-19-42(43(30-40)62(56,57)45(47,48)49)51-37(20-21-53-26-28-60-29-27-53)32-61-39-7-2-1-3-8-39/h1-19,30,37,51H,20-29,31-32H2,(H2,50,52)/t37-/s2
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n/an/a 19n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after ...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50044948
PNG
(CHEMBL3311494)
Show SMILES FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ncc(Cl)cn2)CC1 |r|
Show InChI InChI=1/C43H45ClF3N7O6S3/c44-33-27-48-41(49-28-33)38-9-5-4-6-32(38)29-53-18-20-54(21-19-53)35-12-10-31(11-13-35)42(55)51-63(58,59)37-14-15-39(40(26-37)62(56,57)43(45,46)47)50-34(16-17-52-22-24-60-25-23-52)30-61-36-7-2-1-3-8-36/h1-15,26-28,34,50H,16-25,29-30H2,(H,51,55)/t34-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

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n/an/a 21n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-xL (amino acids 1 to 209) (unknown origin) preincubated for 1 hr prior to substrate addition measured after...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50044948
PNG
(CHEMBL3311494)
Show SMILES FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ncc(Cl)cn2)CC1 |r|
Show InChI InChI=1/C43H45ClF3N7O6S3/c44-33-27-48-41(49-28-33)38-9-5-4-6-32(38)29-53-18-20-54(21-19-53)35-12-10-31(11-13-35)42(55)51-63(58,59)37-14-15-39(40(26-37)62(56,57)43(45,46)47)50-34(16-17-52-22-24-60-25-23-52)30-61-36-7-2-1-3-8-36/h1-15,26-28,34,50H,16-25,29-30H2,(H,51,55)/t34-/s2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 21n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after ...


Bioorg Med Chem Lett 24: 3026-33 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.036
BindingDB Entry DOI: 10.7270/Q27M09JW
More data for this
Ligand-Target Pair
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