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Compile Data Set for Download or QSAR

Found 102 hits from Beckman Research Institute   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50252727
PNG
((2'Z-3'E)-6-Bromoindirubin-3'-(O-{2-[N-methyl,N-(2...)
Show SMILES CN(CCO\N=C1\C(\Nc2ccccc\12)=C1\C(=O)Nc2cc(Br)ccc12)CC(O)CO
Show InChI InChI=1/C22H23BrN4O4/c1-27(11-14(29)12-28)8-9-31-26-20-16-4-2-3-5-17(16)24-21(20)19-15-7-6-13(23)10-18(15)25-22(19)30/h2-7,10,14,24,28-29H,8-9,11-12H2,1H3,(H,25,30)/b21-19-,26-20+
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n/an/a<0.5n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant c-Src (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50252729
PNG
((2''Z-3''E)-6-Bromoindirubin-3''-(O-{2-[4-(2-hydro...)
Show SMILES Cl.Cl.Brc1ccc2\C(C(=O)Nc2c1)=C1\Nc2ccccc2\C\1=N/OCCN1CCNCC1
Show InChI InChI=1S/C22H22BrN5O2.2ClH/c23-14-5-6-15-18(13-14)26-22(29)19(15)21-20(16-3-1-2-4-17(16)25-21)27-30-12-11-28-9-7-24-8-10-28;;/h1-6,13,24-25H,7-12H2,(H,26,29);2*1H/b21-19-,27-20+;;
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n/an/a<0.5n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant c-Src (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Calmodulin/Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50252727
PNG
((2'Z-3'E)-6-Bromoindirubin-3'-(O-{2-[N-methyl,N-(2...)
Show SMILES CN(CCO\N=C1\C(\Nc2ccccc\12)=C1\C(=O)Nc2cc(Br)ccc12)CC(O)CO
Show InChI InChI=1/C22H23BrN4O4/c1-27(11-14(29)12-28)8-9-31-26-20-16-4-2-3-5-17(16)24-21(20)19-15-7-6-13(23)10-18(15)25-22(19)30/h2-7,10,14,24,28-29H,8-9,11-12H2,1H3,(H,25,30)/b21-19-,26-20+
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n/an/a 0.610n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50252767
PNG
((2'Z-3'E)-6-Bromoindirubin-3'-[O-(2-{4-[2-(2-hydro...)
Show SMILES Cl.Cl.OCCOCCN1CCN(CCO\N=C2\C(\Nc3ccccc\23)=C2\C(=O)Nc3cc(Br)ccc23)CC1
Show InChI InChI=1S/C26H30BrN5O4.2ClH/c27-18-5-6-19-22(17-18)29-26(34)23(19)25-24(20-3-1-2-4-21(20)28-25)30-36-15-12-32-9-7-31(8-10-32)11-14-35-16-13-33;;/h1-6,17,28,33H,7-16H2,(H,29,34);2*1H/b25-23-,30-24+;;
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n/an/a 0.830n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant c-Src (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50252729
PNG
((2''Z-3''E)-6-Bromoindirubin-3''-(O-{2-[4-(2-hydro...)
Show SMILES Cl.Cl.Brc1ccc2\C(C(=O)Nc2c1)=C1\Nc2ccccc2\C\1=N/OCCN1CCNCC1
Show InChI InChI=1S/C22H22BrN5O2.2ClH/c23-14-5-6-15-18(13-14)26-22(29)19(15)21-20(16-3-1-2-4-17(16)25-21)27-30-12-11-28-9-7-24-8-10-28;;/h1-6,13,24-25H,7-12H2,(H,26,29);2*1H/b21-19-,27-20+;;
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n/an/a 0.870n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant ABL1 (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50259591
PNG
(CHEMBL493656)
Show SMILES COCCN1CCN(CCO\N=C2\C(\Nc3ccccc\23)=C2\C(=O)Nc3cc(Br)ccc23)CC1
Show InChI InChI=1S/C25H28BrN5O3/c1-33-14-12-30-8-10-31(11-9-30)13-15-34-29-23-19-4-2-3-5-20(19)27-24(23)22-18-7-6-17(26)16-21(18)28-25(22)32/h2-7,16,27H,8-15H2,1H3,(H,28,32)/b24-22-,29-23+
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n/an/a 1.70n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant c-Src (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Calmodulin/Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50252978
PNG
((2'Z-3'E)-6-Bromoindirubin-3'-[O-(2-pyrrolidin-1-y...)
Show SMILES Brc1ccc2\C(C(=O)Nc2c1)=C1\Nc2ccccc2\C\1=N/OCCN1CCCC1
Show InChI InChI=1S/C22H21BrN4O2/c23-14-7-8-15-18(13-14)25-22(28)19(15)21-20(16-5-1-2-6-17(16)24-21)26-29-12-11-27-9-3-4-10-27/h1-2,5-8,13,24H,3-4,9-12H2,(H,25,28)/b21-19-,26-20+
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n/an/a 2.20n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant c-Src (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Calmodulin/Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50259591
PNG
(CHEMBL493656)
Show SMILES COCCN1CCN(CCO\N=C2\C(\Nc3ccccc\23)=C2\C(=O)Nc3cc(Br)ccc23)CC1
Show InChI InChI=1S/C25H28BrN5O3/c1-33-14-12-30-8-10-31(11-9-30)13-15-34-29-23-19-4-2-3-5-20(19)27-24(23)22-18-7-6-17(26)16-21(18)28-25(22)32/h2-7,16,27H,8-15H2,1H3,(H,28,32)/b24-22-,29-23+
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n/an/a 3.90n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant c-Src (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50252978
PNG
((2'Z-3'E)-6-Bromoindirubin-3'-[O-(2-pyrrolidin-1-y...)
Show SMILES Brc1ccc2\C(C(=O)Nc2c1)=C1\Nc2ccccc2\C\1=N/OCCN1CCCC1
Show InChI InChI=1S/C22H21BrN4O2/c23-14-7-8-15-18(13-14)25-22(28)19(15)21-20(16-5-1-2-6-17(16)24-21)26-29-12-11-27-9-3-4-10-27/h1-2,5-8,13,24H,3-4,9-12H2,(H,25,28)/b21-19-,26-20+
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n/an/a 4.90n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant c-Src (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (Human))
BDBM50252729
PNG
((2''Z-3''E)-6-Bromoindirubin-3''-(O-{2-[4-(2-hydro...)
Show SMILES Cl.Cl.Brc1ccc2\C(C(=O)Nc2c1)=C1\Nc2ccccc2\C\1=N/OCCN1CCNCC1
Show InChI InChI=1S/C22H22BrN5O2.2ClH/c23-14-5-6-15-18(13-14)26-22(29)19(15)21-20(16-3-1-2-4-17(16)25-21)27-30-12-11-28-9-7-24-8-10-28;;/h1-6,13,24-25H,7-12H2,(H,26,29);2*1H/b21-19-,27-20+;;
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n/an/a 7.10n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50252727
PNG
((2'Z-3'E)-6-Bromoindirubin-3'-(O-{2-[N-methyl,N-(2...)
Show SMILES CN(CCO\N=C1\C(\Nc2ccccc\12)=C1\C(=O)Nc2cc(Br)ccc12)CC(O)CO
Show InChI InChI=1/C22H23BrN4O4/c1-27(11-14(29)12-28)8-9-31-26-20-16-4-2-3-5-17(16)24-21(20)19-15-7-6-13(23)10-18(15)25-22(19)30/h2-7,10,14,24,28-29H,8-9,11-12H2,1H3,(H,25,30)/b21-19-,26-20+
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n/an/a 7.20n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant ABL1 (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015421
PNG
(CHEMBL3264644)
Show SMILES COc1cccc(Cn2cc(C(=O)Nc3ccc(C)c(c3)S(=O)(=O)N3CCOCC3)c(n2)-c2ccc(C)cc2)c1
Show InChI InChI=1S/C30H32N4O5S/c1-21-7-10-24(11-8-21)29-27(20-33(32-29)19-23-5-4-6-26(17-23)38-3)30(35)31-25-12-9-22(2)28(18-25)40(36,37)34-13-15-39-16-14-34/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,31,35)
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n/an/a 7.5n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50252729
PNG
((2''Z-3''E)-6-Bromoindirubin-3''-(O-{2-[4-(2-hydro...)
Show SMILES Cl.Cl.Brc1ccc2\C(C(=O)Nc2c1)=C1\Nc2ccccc2\C\1=N/OCCN1CCNCC1
Show InChI InChI=1S/C22H22BrN5O2.2ClH/c23-14-5-6-15-18(13-14)26-22(29)19(15)21-20(16-3-1-2-4-17(16)25-21)27-30-12-11-28-9-7-24-8-10-28;;/h1-6,13,24-25H,7-12H2,(H,26,29);2*1H/b21-19-,27-20+;;
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n/an/a 9.40n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (Human))
BDBM50252727
PNG
((2'Z-3'E)-6-Bromoindirubin-3'-(O-{2-[N-methyl,N-(2...)
Show SMILES CN(CCO\N=C1\C(\Nc2ccccc\12)=C1\C(=O)Nc2cc(Br)ccc12)CC(O)CO
Show InChI InChI=1/C22H23BrN4O4/c1-27(11-14(29)12-28)8-9-31-26-20-16-4-2-3-5-17(16)24-21(20)19-15-7-6-13(23)10-18(15)25-22(19)30/h2-7,10,14,24,28-29H,8-9,11-12H2,1H3,(H,25,30)/b21-19-,26-20+
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n/an/a 9.70n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015403
PNG
(CHEMBL3264636)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1)-c1cccc(Cl)c1
Show InChI InChI=1S/C28H27ClN4O4S/c1-19-6-9-21(10-7-19)27-25(18-33(31-27)24-5-3-4-22(29)16-24)28(34)30-23-11-8-20(2)26(17-23)38(35,36)32-12-14-37-15-13-32/h3-11,16-18H,12-15H2,1-2H3,(H,30,34)
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n/an/a 10n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50252727
PNG
((2'Z-3'E)-6-Bromoindirubin-3'-(O-{2-[N-methyl,N-(2...)
Show SMILES CN(CCO\N=C1\C(\Nc2ccccc\12)=C1\C(=O)Nc2cc(Br)ccc12)CC(O)CO
Show InChI InChI=1/C22H23BrN4O4/c1-27(11-14(29)12-28)8-9-31-26-20-16-4-2-3-5-17(16)24-21(20)19-15-7-6-13(23)10-18(15)25-22(19)30/h2-7,10,14,24,28-29H,8-9,11-12H2,1H3,(H,25,30)/b21-19-,26-20+
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n/an/a 10n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant ABL1 (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015419
PNG
(CHEMBL3264642)
Show SMILES Cc1ccc(cc1)-c1nn(Cc2ccc3ccccc3c2)cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H32N4O4S/c1-23-7-11-27(12-8-23)32-30(22-36(35-32)21-25-10-13-26-5-3-4-6-28(26)19-25)33(38)34-29-14-9-24(2)31(20-29)42(39,40)37-15-17-41-18-16-37/h3-14,19-20,22H,15-18,21H2,1-2H3,(H,34,38)
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n/an/a 10n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015405
PNG
(CHEMBL3264637)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C28H26Cl2N4O4S/c1-18-3-6-20(7-4-18)27-23(17-34(32-27)25-10-8-21(29)15-24(25)30)28(35)31-22-9-5-19(2)26(16-22)39(36,37)33-11-13-38-14-12-33/h3-10,15-17H,11-14H2,1-2H3,(H,31,35)
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n/an/a 14n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (Human))
BDBM50252767
PNG
((2'Z-3'E)-6-Bromoindirubin-3'-[O-(2-{4-[2-(2-hydro...)
Show SMILES Cl.Cl.OCCOCCN1CCN(CCO\N=C2\C(\Nc3ccccc\23)=C2\C(=O)Nc3cc(Br)ccc23)CC1
Show InChI InChI=1S/C26H30BrN5O4.2ClH/c27-18-5-6-19-22(17-18)29-26(34)23(19)25-24(20-3-1-2-4-21(20)28-25)30-36-15-12-32-9-7-31(8-10-32)11-14-35-16-13-33;;/h1-6,17,28,33H,7-16H2,(H,29,34);2*1H/b25-23-,30-24+;;
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n/an/a 15n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50236238
PNG
((3alpha,5beta)-3-hydroxycholan-24-oic acid | 3alph...)
Show SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/s2
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n/an/a 18n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015414
PNG
(CHEMBL3264639)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1)-c1nc2ccccc2s1
Show InChI InChI=1S/C29H27N5O4S2/c1-19-7-10-21(11-8-19)27-23(18-34(32-27)29-31-24-5-3-4-6-25(24)39-29)28(35)30-22-12-9-20(2)26(17-22)40(36,37)33-13-15-38-16-14-33/h3-12,17-18H,13-16H2,1-2H3,(H,30,35)
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n/an/a 18n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015382
PNG
(CHEMBL3264645)
Show SMILES Cc1ccc(cc1)-c1nn(Cc2cccc(c2)C(F)(F)F)cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C30H29F3N4O4S/c1-20-6-9-23(10-7-20)28-26(19-36(35-28)18-22-4-3-5-24(16-22)30(31,32)33)29(38)34-25-11-8-21(2)27(17-25)42(39,40)37-12-14-41-15-13-37/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,34,38)
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n/an/a 18n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM21724
PNG
(3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1...)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
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n/an/a 20n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile acid receptor


(Homo sapiens (Human))
BDBM50015412
PNG
(CHEMBL3264638)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C29H27F3N4O4S/c1-19-6-9-21(10-7-19)27-25(18-36(34-27)24-5-3-4-22(16-24)29(30,31)32)28(37)33-23-11-8-20(2)26(17-23)41(38,39)35-12-14-40-15-13-35/h3-11,16-18H,12-15H2,1-2H3,(H,33,37)
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n/an/a 24n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015402
PNG
(CHEMBL3264635)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C28H27FN4O4S/c1-19-3-6-21(7-4-19)27-25(18-33(31-27)24-11-8-22(29)9-12-24)28(34)30-23-10-5-20(2)26(17-23)38(35,36)32-13-15-37-16-14-32/h3-12,17-18H,13-16H2,1-2H3,(H,30,34)
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n/an/a 24n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015388
PNG
(CHEMBL3264651)
Show SMILES COc1cccc(Cn2cc(C(=O)Nc3ccc(C)c(c3)S(=O)(=O)N3CCOCC3)c(n2)-c2ccc(cc2)C(F)(F)F)c1
Show InChI InChI=1S/C30H29F3N4O5S/c1-20-6-11-24(17-27(20)43(39,40)37-12-14-42-15-13-37)34-29(38)26-19-36(18-21-4-3-5-25(16-21)41-2)35-28(26)22-7-9-23(10-8-22)30(31,32)33/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,34,38)
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n/an/a 31n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50252767
PNG
((2'Z-3'E)-6-Bromoindirubin-3'-[O-(2-{4-[2-(2-hydro...)
Show SMILES Cl.Cl.OCCOCCN1CCN(CCO\N=C2\C(\Nc3ccccc\23)=C2\C(=O)Nc3cc(Br)ccc23)CC1
Show InChI InChI=1S/C26H30BrN5O4.2ClH/c27-18-5-6-19-22(17-18)29-26(34)23(19)25-24(20-3-1-2-4-21(20)28-25)30-36-15-12-32-9-7-31(8-10-32)11-14-35-16-13-33;;/h1-6,17,28,33H,7-16H2,(H,29,34);2*1H/b25-23-,30-24+;;
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n/an/a 34n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant against Serotonin transporter


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (Human))
BDBM50252727
PNG
((2'Z-3'E)-6-Bromoindirubin-3'-(O-{2-[N-methyl,N-(2...)
Show SMILES CN(CCO\N=C1\C(\Nc2ccccc\12)=C1\C(=O)Nc2cc(Br)ccc12)CC(O)CO
Show InChI InChI=1/C22H23BrN4O4/c1-27(11-14(29)12-28)8-9-31-26-20-16-4-2-3-5-17(16)24-21(20)19-15-7-6-13(23)10-18(15)25-22(19)30/h2-7,10,14,24,28-29H,8-9,11-12H2,1H3,(H,25,30)/b21-19-,26-20+
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n/an/a 42n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015386
PNG
(CHEMBL3264649)
Show SMILES COc1cccc(Cn2cc(C(=O)Nc3ccc(C)c(c3)S(=O)(=O)N3CCOCC3)c(n2)-c2cccc(OC)c2)c1
Show InChI InChI=1S/C30H32N4O6S/c1-21-10-11-24(18-28(21)41(36,37)34-12-14-40-15-13-34)31-30(35)27-20-33(19-22-6-4-8-25(16-22)38-2)32-29(27)23-7-5-9-26(17-23)39-3/h4-11,16-18,20H,12-15,19H2,1-3H3,(H,31,35)
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n/an/a 43n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015401
PNG
(CHEMBL1367639)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1)-c1ccccc1
Show InChI InChI=1S/C28H28N4O4S/c1-20-8-11-22(12-9-20)27-25(19-32(30-27)24-6-4-3-5-7-24)28(33)29-23-13-10-21(2)26(18-23)37(34,35)31-14-16-36-17-15-31/h3-13,18-19H,14-17H2,1-2H3,(H,29,33)
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n/an/a 47n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015417
PNG
(CHEMBL3264640)
Show SMILES CC(C)n1cc(C(=O)Nc2ccc(C)c(c2)S(=O)(=O)N2CCOCC2)c(n1)-c1ccc(C)cc1
Show InChI InChI=1S/C25H30N4O4S/c1-17(2)29-16-22(24(27-29)20-8-5-18(3)6-9-20)25(30)26-21-10-7-19(4)23(15-21)34(31,32)28-11-13-33-14-12-28/h5-10,15-17H,11-14H2,1-4H3,(H,26,30)
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n/an/a 49n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015418
PNG
(CHEMBL3264641)
Show SMILES CCCCn1cc(C(=O)Nc2ccc(C)c(c2)S(=O)(=O)N2CCOCC2)c(n1)-c1ccc(C)cc1
Show InChI InChI=1S/C26H32N4O4S/c1-4-5-12-29-18-23(25(28-29)21-9-6-19(2)7-10-21)26(31)27-22-11-8-20(3)24(17-22)35(32,33)30-13-15-34-16-14-30/h6-11,17-18H,4-5,12-16H2,1-3H3,(H,27,31)
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n/an/a 53n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50252978
PNG
((2'Z-3'E)-6-Bromoindirubin-3'-[O-(2-pyrrolidin-1-y...)
Show SMILES Brc1ccc2\C(C(=O)Nc2c1)=C1\Nc2ccccc2\C\1=N/OCCN1CCCC1
Show InChI InChI=1S/C22H21BrN4O2/c23-14-7-8-15-18(13-14)25-22(28)19(15)21-20(16-5-1-2-6-17(16)24-21)26-29-12-11-27-9-3-4-10-27/h1-2,5-8,13,24H,3-4,9-12H2,(H,25,28)/b21-19-,26-20+
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n/an/a 67n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant ABL1 (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015420
PNG
(CHEMBL3264643)
Show SMILES Cc1ccc(cc1)-c1nn(CC2CC2)cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C26H30N4O4S/c1-18-3-8-21(9-4-18)25-23(17-29(28-25)16-20-6-7-20)26(31)27-22-10-5-19(2)24(15-22)35(32,33)30-11-13-34-14-12-30/h3-5,8-10,15,17,20H,6-7,11-14,16H2,1-2H3,(H,27,31)
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n/an/a 77n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015387
PNG
(CHEMBL3264650)
Show SMILES CC(C)n1cc(C(=O)Nc2ccc(C)c(c2)S(=O)(=O)N2CCOCC2)c(n1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C25H27F3N4O4S/c1-16(2)32-15-21(23(30-32)18-5-7-19(8-6-18)25(26,27)28)24(33)29-20-9-4-17(3)22(14-20)37(34,35)31-10-12-36-13-11-31/h4-9,14-16H,10-13H2,1-3H3,(H,29,33)
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n/an/a 78n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (Human))
BDBM50252978
PNG
((2'Z-3'E)-6-Bromoindirubin-3'-[O-(2-pyrrolidin-1-y...)
Show SMILES Brc1ccc2\C(C(=O)Nc2c1)=C1\Nc2ccccc2\C\1=N/OCCN1CCCC1
Show InChI InChI=1S/C22H21BrN4O2/c23-14-7-8-15-18(13-14)25-22(28)19(15)21-20(16-5-1-2-6-17(16)24-21)26-29-12-11-27-9-3-4-10-27/h1-2,5-8,13,24H,3-4,9-12H2,(H,25,28)/b21-19-,26-20+
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n/an/a 79n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50252978
PNG
((2'Z-3'E)-6-Bromoindirubin-3'-[O-(2-pyrrolidin-1-y...)
Show SMILES Brc1ccc2\C(C(=O)Nc2c1)=C1\Nc2ccccc2\C\1=N/OCCN1CCCC1
Show InChI InChI=1S/C22H21BrN4O2/c23-14-7-8-15-18(13-14)25-22(28)19(15)21-20(16-5-1-2-6-17(16)24-21)26-29-12-11-27-9-3-4-10-27/h1-2,5-8,13,24H,3-4,9-12H2,(H,25,28)/b21-19-,26-20+
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n/an/a 107n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant ABL1 (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015383
PNG
(CHEMBL3264646)
Show SMILES Cc1ccc(cc1)-c1nn(CCCCO)cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C26H32N4O5S/c1-19-5-8-21(9-6-19)25-23(18-29(28-25)11-3-4-14-31)26(32)27-22-10-7-20(2)24(17-22)36(33,34)30-12-15-35-16-13-30/h5-10,17-18,31H,3-4,11-16H2,1-2H3,(H,27,32)
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n/an/a 130n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015385
PNG
(CHEMBL3264648)
Show SMILES COc1cccc(c1)-c1nn(cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1)C(C)C
Show InChI InChI=1S/C25H30N4O5S/c1-17(2)29-16-22(24(27-29)19-6-5-7-21(14-19)33-4)25(30)26-20-9-8-18(3)23(15-20)35(31,32)28-10-12-34-13-11-28/h5-9,14-17H,10-13H2,1-4H3,(H,26,30)
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n/an/a 160n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (Human))
BDBM50252978
PNG
((2'Z-3'E)-6-Bromoindirubin-3'-[O-(2-pyrrolidin-1-y...)
Show SMILES Brc1ccc2\C(C(=O)Nc2c1)=C1\Nc2ccccc2\C\1=N/OCCN1CCCC1
Show InChI InChI=1S/C22H21BrN4O2/c23-14-7-8-15-18(13-14)25-22(28)19(15)21-20(16-5-1-2-6-17(16)24-21)26-29-12-11-27-9-3-4-10-27/h1-2,5-8,13,24H,3-4,9-12H2,(H,25,28)/b21-19-,26-20+
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n/an/a 175n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aurora A (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50252727
PNG
((2'Z-3'E)-6-Bromoindirubin-3'-(O-{2-[N-methyl,N-(2...)
Show SMILES CN(CCO\N=C1\C(\Nc2ccccc\12)=C1\C(=O)Nc2cc(Br)ccc12)CC(O)CO
Show InChI InChI=1/C22H23BrN4O4/c1-27(11-14(29)12-28)8-9-31-26-20-16-4-2-3-5-17(16)24-21(20)19-15-7-6-13(23)10-18(15)25-22(19)30/h2-7,10,14,24,28-29H,8-9,11-12H2,1H3,(H,25,30)/b21-19-,26-20+
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n/an/a 178n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant ABL1 T315I mutant (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50252727
PNG
((2'Z-3'E)-6-Bromoindirubin-3'-(O-{2-[N-methyl,N-(2...)
Show SMILES CN(CCO\N=C1\C(\Nc2ccccc\12)=C1\C(=O)Nc2cc(Br)ccc12)CC(O)CO
Show InChI InChI=1/C22H23BrN4O4/c1-27(11-14(29)12-28)8-9-31-26-20-16-4-2-3-5-17(16)24-21(20)19-15-7-6-13(23)10-18(15)25-22(19)30/h2-7,10,14,24,28-29H,8-9,11-12H2,1H3,(H,25,30)/b21-19-,26-20+
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Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant ABL1 T315I mutant (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015384
PNG
(CHEMBL3264647)
Show SMILES COc1cccc(Cn2cc(C(=O)Nc3ccc(C)c(c3)S(=O)(=O)N3CCOCC3)c(n2)C(C)C)c1
Show InChI InChI=1S/C26H32N4O5S/c1-18(2)25-23(17-29(28-25)16-20-6-5-7-22(14-20)34-4)26(31)27-21-9-8-19(3)24(15-21)36(32,33)30-10-12-35-13-11-30/h5-9,14-15,17-18H,10-13,16H2,1-4H3,(H,27,31)
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Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50259592
PNG
(CHEMBL4080255)
Show SMILES Cl.Cl.Brc1cccc2\C(C(=O)Nc12)=C1\Nc2ccccc2\C\1=N/OCCN1CCNCC1
Show InChI InChI=1S/C22H22BrN5O2.2ClH/c23-16-6-3-5-15-18(22(29)26-19(15)16)21-20(14-4-1-2-7-17(14)25-21)27-30-13-12-28-10-8-24-9-11-28;;/h1-7,24-25H,8-13H2,(H,26,29);2*1H/b21-18-,27-20+;;
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Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged c-Src (unknown origin) expressed in insect cells using pEY as substrate preincubated with enzyme followed by [33...


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50252729
PNG
((2''Z-3''E)-6-Bromoindirubin-3''-(O-{2-[4-(2-hydro...)
Show SMILES Cl.Cl.Brc1ccc2\C(C(=O)Nc2c1)=C1\Nc2ccccc2\C\1=N/OCCN1CCNCC1
Show InChI InChI=1S/C22H22BrN5O2.2ClH/c23-14-5-6-15-18(13-14)26-22(29)19(15)21-20(16-3-1-2-4-17(16)25-21)27-30-12-11-28-9-7-24-8-10-28;;/h1-6,13,24-25H,7-12H2,(H,26,29);2*1H/b21-19-,27-20+;;
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Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (Human))
BDBM50259591
PNG
(CHEMBL493656)
Show SMILES COCCN1CCN(CCO\N=C2\C(\Nc3ccccc\23)=C2\C(=O)Nc3cc(Br)ccc23)CC1
Show InChI InChI=1S/C25H28BrN5O3/c1-33-14-12-30-8-10-31(11-9-30)13-15-34-29-23-19-4-2-3-5-20(19)27-24(23)22-18-7-6-17(26)16-21(18)28-25(22)32/h2-7,16,27H,8-15H2,1H3,(H,28,32)/b24-22-,29-23+
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Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant c-Src (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015390
PNG
(CHEMBL3264987)
Show SMILES COCCc1nn(Cc2cccc(OC)c2)cc1C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C26H32N4O6S/c1-19-7-8-21(16-25(19)37(32,33)30-10-13-36-14-11-30)27-26(31)23-18-29(28-24(23)9-12-34-2)17-20-5-4-6-22(15-20)35-3/h4-8,15-16,18H,9-14,17H2,1-3H3,(H,27,31)
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n/an/a 390n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Cereblon/BCR/ABL


(Homo sapiens (Human))
BDBM50259591
PNG
(CHEMBL493656)
Show SMILES COCCN1CCN(CCO\N=C2\C(\Nc3ccccc\23)=C2\C(=O)Nc3cc(Br)ccc23)CC1
Show InChI InChI=1S/C25H28BrN5O3/c1-33-14-12-30-8-10-31(11-9-30)13-15-34-29-23-19-4-2-3-5-20(19)27-24(23)22-18-7-6-17(26)16-21(18)28-25(22)32/h2-7,16,27H,8-15H2,1H3,(H,28,32)/b24-22-,29-23+
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Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant ABL1 (unknown origin) after 120 mins in presence of [33P]ATP


J Nat Prod 79: 2464-2471 (2016)

More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015421
PNG
(CHEMBL3264644)
Show SMILES COc1cccc(Cn2cc(C(=O)Nc3ccc(C)c(c3)S(=O)(=O)N3CCOCC3)c(n2)-c2ccc(C)cc2)c1
Show InChI InChI=1S/C30H32N4O5S/c1-21-7-10-24(11-8-21)29-27(20-33(32-29)19-23-5-4-6-26(17-23)38-3)30(35)31-25-12-9-22(2)28(18-25)40(36,37)34-13-15-39-16-14-34/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,31,35)
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n/an/a 469n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Inhibition of GW4064-induced transactivation of FXR (unknown origin) expressed in HEK293T cells after 16 hrs by beta-lactamase reporter gene assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50015391
PNG
(CHEMBL3264988)
Show SMILES CC(C)n1cc(C(=O)N(C)c2ccc(C)c(c2)S(=O)(=O)N2CCOCC2)c(n1)-c1ccc(C)cc1
Show InChI InChI=1S/C26H32N4O4S/c1-18(2)30-17-23(25(27-30)21-9-6-19(3)7-10-21)26(31)28(5)22-11-8-20(4)24(16-22)35(32,33)29-12-14-34-15-13-29/h6-11,16-18H,12-15H2,1-5H3
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n/an/a 489n/an/an/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GST-tagged FXR after 20 mins by TR-FRET assay


Bioorg Med Chem 22: 2919-38 (2014)


Article DOI: 10.1016/j.bmc.2014.04.014
BindingDB Entry DOI: 10.7270/Q2FT8NMW
More data for this
Ligand-Target Pair
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