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Compile Data Set for Download or QSAR

Found 159 hits with Last Name = 'he' and Initial = 'yq'   
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
Succinate dehydrogenase cytochrome b560 subunit, mitochondrial


(Sus scrofa)		BDBM50079610
PNG
(CHEMBL3417782)
Show SMILES Cn1cc(C(=O)Nc2ccc3oc(SCc4ccc(OC(F)(F)F)cc4)nc3c2)c(n1)C(F)F
Show InChI InChI=1S/C21H15F5N4O3S/c1-30-9-14(17(29-30)18(22)23)19(31)27-12-4-7-16-15(8-12)28-20(32-16)34-10-11-2-5-13(6-3-11)33-21(24,25)26/h2-9,18H,10H2,1H3,(H,27,31)
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 11n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of porcine heart SQR in SCR complex with respect to DCIP substrate at 23 degC by double-reciprocal plot

Eur J Med Chem 95: 424-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.060
BindingDB Entry DOI: 10.7270/Q27946D8
More data for this
Ligand-Target Pair
Succinate dehydrogenase cytochrome b560 subunit, mitochondrial


(Sus scrofa)		BDBM50079600
PNG
(CHEBI:83138 | PENTHIOPYRAD)
Show SMILES CC(C)CC(C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F
Show InChI InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23)
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 327n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of porcine heart SQR in SCR complex with respect to DCIP substrate at 23 degC by double-reciprocal plot

Eur J Med Chem 95: 424-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.060
BindingDB Entry DOI: 10.7270/Q27946D8
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50449386
PNG
(CHEMBL3126833)
Show SMILES CSCC[C@H]1NC(=O)C[C@@H]2OC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](CSSCC\C=C\2)NC1=O)C(C)C |r,t:26|
Show InChI InChI=1S/C22H35N3O6S3/c1-13(2)20-17(26)11-19(28)31-14-6-4-5-8-33-34-12-16(22(30)25-20)24-21(29)15(7-9-32-3)23-18(27)10-14/h4,6,13-17,20,26H,5,7-12H2,1-3H3,(H,23,27)(H,24,29)(H,25,30)/b6-4+/t14-,15-,16-,17+,20-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 after 1 hr by luminescence assay

Medchemcomm 3: 976-981 (2012)


Article DOI: 10.1039/c2md20024d
BindingDB Entry DOI: 10.7270/Q21G0Q7K
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 0.200n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of ALK (unknown origin) after 60 mins

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50354088
PNG
(CHEMBL1836142)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O |r,t:14|
Show InChI InChI=1S/C23H37N3O6S3/c1-4-14(2)21-18(27)12-20(29)32-15-7-5-6-9-34-35-13-17(23(31)26-21)25-22(30)16(8-10-33-3)24-19(28)11-15/h5,7,14-18,21,27H,4,6,8-13H2,1-3H3,(H,24,28)(H,25,30)(H,26,31)/b7-5+/t14-,15+,16+,17+,18-,21+/m0/s1
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n/an/a 0.280n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 after 1 hr by luminescence assay

Medchemcomm 3: 976-981 (2012)


Article DOI: 10.1039/c2md20024d
BindingDB Entry DOI: 10.7270/Q21G0Q7K
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM19151
PNG
((1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-bis(propa...)
Show SMILES C\C=C1/NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C |r,t:12|
Show InChI InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1
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n/an/a 0.310n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 after 1 hr by luminescence assay

Medchemcomm 3: 976-981 (2012)


Article DOI: 10.1039/c2md20024d
BindingDB Entry DOI: 10.7270/Q21G0Q7K
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50496770
PNG
(CHEMBL3218562)
Show SMILES [H][C@]12CC(=O)N[C@H](CCCC)C(=O)N[C@]([H])(CSSCC\C=C\1)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O2 |r,t:21|
Show InChI InChI=1S/C23H37N3O6S2/c1-4-5-9-16-22(30)25-17-13-34-33-10-7-6-8-15(11-19(28)24-16)32-20(29)12-18(27)21(14(2)3)26-23(17)31/h6,8,14-18,21,27H,4-5,7,9-13H2,1-3H3,(H,24,28)(H,25,30)(H,26,31)/b8-6+/t15-,16-,17-,18+,21-/m1/s1
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n/an/a 0.480n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 after 1 hr by luminescence assay

Medchemcomm 3: 976-981 (2012)


Article DOI: 10.1039/c2md20024d
BindingDB Entry DOI: 10.7270/Q21G0Q7K
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50496768
PNG
(CHEMBL3218563)
Show SMILES [H][C@]12CC(=O)N[C@H](CCSC)C(=O)N[C@]([H])(CSSCC\C=C\1)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)O2 |r,t:21|
Show InChI InChI=1S/C23H37N3O6S3/c1-14(2)10-17-19(27)12-21(29)32-15-6-4-5-8-34-35-13-18(23(31)25-17)26-22(30)16(7-9-33-3)24-20(28)11-15/h4,6,14-19,27H,5,7-13H2,1-3H3,(H,24,28)(H,25,31)(H,26,30)/b6-4+/t15-,16-,17-,18-,19+/m1/s1
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n/an/a 0.940n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 after 1 hr by luminescence assay

Medchemcomm 3: 976-981 (2012)


Article DOI: 10.1039/c2md20024d
BindingDB Entry DOI: 10.7270/Q21G0Q7K
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50354084
PNG
(CHEMBL1836145)
Show SMILES CCCC[C@H]1NC(=O)C[C@@H]2OC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](CSSCC\C=C\2)NC1=O)[C@@H](C)CC |r,t:26|
Show InChI InChI=1S/C24H39N3O6S2/c1-4-6-10-17-23(31)26-18-14-35-34-11-8-7-9-16(12-20(29)25-17)33-21(30)13-19(28)22(15(3)5-2)27-24(18)32/h7,9,15-19,22,28H,4-6,8,10-14H2,1-3H3,(H,25,29)(H,26,31)(H,27,32)/b9-7+/t15-,16+,17+,18+,19-,22+/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 after 1 hr by luminescence assay

Medchemcomm 3: 976-981 (2012)


Article DOI: 10.1039/c2md20024d
BindingDB Entry DOI: 10.7270/Q21G0Q7K
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 2.20n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of EML4-fused ALK (unknown origin) by cell-based assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50496769
PNG
(CHEMBL3218564)
Show SMILES [H][C@]12CC(=O)N[C@H](CCCC)C(=O)N[C@]([H])(CSSCC\C=C\1)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)O2 |r,t:21|
Show InChI InChI=1S/C24H39N3O6S2/c1-4-5-9-17-23(31)27-19-14-35-34-10-7-6-8-16(12-21(29)25-17)33-22(30)13-20(28)18(11-15(2)3)26-24(19)32/h6,8,15-20,28H,4-5,7,9-14H2,1-3H3,(H,25,29)(H,26,32)(H,27,31)/b8-6+/t16-,17-,18-,19-,20+/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 after 1 hr by luminescence assay

Medchemcomm 3: 976-981 (2012)


Article DOI: 10.1039/c2md20024d
BindingDB Entry DOI: 10.7270/Q21G0Q7K
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM482158
PNG
(BDBM50242742 | TAE684)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
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n/an/a 3.70n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))		BDBM50354089
PNG
(CHEMBL1836144)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCSC)NC(=O)C[C@H](OC(=O)C[C@@H]1O)\C=C\CCS |r|
Show InChI InChI=1S/C23H39N3O6S3/c1-4-14(2)21-18(27)12-20(29)32-15(7-5-6-9-33)11-19(28)24-16(8-10-35-3)22(30)25-17(13-34)23(31)26-21/h5,7,14-18,21,27,33-34H,4,6,8-13H2,1-3H3,(H,24,28)(H,25,30)(H,26,31)/b7-5+/t14-,15+,16+,17+,18-,21+/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay

J Nat Prod 74: 2031-8 (2011)


Article DOI: 10.1021/np200324x
BindingDB Entry DOI: 10.7270/Q2MW2HJ9
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))		BDBM50354087
PNG
(CHEMBL1836143)
Show SMILES C\C=C1\NC(=O)[C@@H](CS)NC(=O)[C@H](NC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C24H38N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15(9-7-8-10-35)11-18(29)27-19(13(2)3)23(32)26-17(12-36)22(31)25-16/h6-7,9,13-15,17,19-20,35-36H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6+/t15-,17-,19-,20+/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay

J Nat Prod 74: 2031-8 (2011)


Article DOI: 10.1021/np200324x
BindingDB Entry DOI: 10.7270/Q2MW2HJ9
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 7n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of insulin receptor (unknown origin) after 60 mins

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 8n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of IGF1 receptor (unknown origin) after 60 mins

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436863
PNG
(CHEMBL2403836)
Show SMILES CC(C)Oc1cc(C2CCN(CCO)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C30H40ClN5O4S/c1-19(2)40-27-17-23(22-10-12-36(13-11-22)14-15-37)21(5)16-26(27)34-30-32-18-24(31)29(35-30)33-25-8-6-7-9-28(25)41(38,39)20(3)4/h6-9,16-20,22,37H,10-15H2,1-5H3,(H2,32,33,34,35)
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n/an/a 8.10n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))		BDBM50354085
PNG
(CHEMBL1836042)
Show SMILES CCCC[C@H]1NC(=O)C[C@H](OC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](CS)NC1=O)[C@@H](C)CC)\C=C\CCS |r|
Show InChI InChI=1S/C24H41N3O6S2/c1-4-6-10-17-23(31)26-18(14-35)24(32)27-22(15(3)5-2)19(28)13-21(30)33-16(9-7-8-11-34)12-20(29)25-17/h7,9,15-19,22,28,34-35H,4-6,8,10-14H2,1-3H3,(H,25,29)(H,26,31)(H,27,32)/b9-7+/t15-,16+,17+,18+,19-,22+/m0/s1
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n/an/a 9.40n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay

J Nat Prod 74: 2031-8 (2011)


Article DOI: 10.1021/np200324x
BindingDB Entry DOI: 10.7270/Q2MW2HJ9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436862
PNG
(CHEMBL2403845)
Show SMILES CC(C)Oc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C1CCNCC1
Show InChI InChI=1S/C27H34ClN5O3S/c1-17(2)36-24-15-20(19-11-13-29-14-12-19)9-10-22(24)32-27-30-16-21(28)26(33-27)31-23-7-5-6-8-25(23)37(34,35)18(3)4/h5-10,15-19,29H,11-14H2,1-4H3,(H2,30,31,32,33)
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n/an/a 11n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
Succinate dehydrogenase cytochrome b560 subunit, mitochondrial


(Sus scrofa)		BDBM50079610
PNG
(CHEMBL3417782)
Show SMILES Cn1cc(C(=O)Nc2ccc3oc(SCc4ccc(OC(F)(F)F)cc4)nc3c2)c(n1)C(F)F
Show InChI InChI=1S/C21H15F5N4O3S/c1-30-9-14(17(29-30)18(22)23)19(31)27-12-4-7-16-15(8-12)28-20(32-16)34-10-11-2-5-13(6-3-11)33-21(24,25)26/h2-9,18H,10H2,1H3,(H,27,31)
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n/an/a 11n/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of porcine heart SQR in SCR complex assessed as reduction in ubiquinol-cytochrome c reductase (complex 3) activity by measuring cytochrome...

Eur J Med Chem 95: 424-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.060
BindingDB Entry DOI: 10.7270/Q27946D8
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436861
PNG
(CHEMBL2403849)
Show SMILES CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C29H38ClN5O3S/c1-18(2)38-26-16-22(21-11-13-35(6)14-12-21)20(5)15-25(26)33-29-31-17-23(30)28(34-29)32-24-9-7-8-10-27(24)39(36,37)19(3)4/h7-10,15-19,21H,11-14H2,1-6H3,(H2,31,32,33,34)
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n/an/a 12n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436860
PNG
(CHEMBL2403843)
Show SMILES CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc(C)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C30H41N5O3S/c1-19(2)38-27-17-24(23-12-14-35(7)15-13-23)21(5)16-26(27)33-30-31-18-22(6)29(34-30)32-25-10-8-9-11-28(25)39(36,37)20(3)4/h8-11,16-20,23H,12-15H2,1-7H3,(H2,31,32,33,34)
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n/an/a 15n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436858
PNG
(CHEMBL2403848)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C)c(cc2OC2CCC2)C2CCNCC2)ncc1Cl
Show InChI InChI=1S/C29H36ClN5O3S/c1-18(2)39(36,37)27-10-5-4-9-24(27)33-28-23(30)17-32-29(35-28)34-25-15-19(3)22(20-11-13-31-14-12-20)16-26(25)38-21-7-6-8-21/h4-5,9-10,15-18,20-21,31H,6-8,11-14H2,1-3H3,(H2,32,33,34,35)
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n/an/a 17n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436859
PNG
(CHEMBL2403841)
Show SMILES CC(C)Oc1cc(C2CCN(CC(N)=O)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C30H39ClN6O4S/c1-18(2)41-26-15-22(21-10-12-37(13-11-21)17-28(32)38)20(5)14-25(26)35-30-33-16-23(31)29(36-30)34-24-8-6-7-9-27(24)42(39,40)19(3)4/h6-9,14-16,18-19,21H,10-13,17H2,1-5H3,(H2,32,38)(H2,33,34,35,36)
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n/an/a 17n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))		BDBM50354086
PNG
(FK-228 | Istodax | ROMIDEPSIN)
Show SMILES C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
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n/an/a 18n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay

J Nat Prod 74: 2031-8 (2011)


Article DOI: 10.1021/np200324x
BindingDB Entry DOI: 10.7270/Q2MW2HJ9
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))		BDBM50354086
PNG
(FK-228 | Istodax | ROMIDEPSIN)
Show SMILES C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC3/N-CoR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay in presence of 0...

J Nat Prod 74: 2031-8 (2011)


Article DOI: 10.1021/np200324x
BindingDB Entry DOI: 10.7270/Q2MW2HJ9
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))		BDBM50354084
PNG
(CHEMBL1836145)
Show SMILES CCCC[C@H]1NC(=O)C[C@@H]2OC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](CSSCC\C=C\2)NC1=O)[C@@H](C)CC |r,t:26|
Show InChI InChI=1S/C24H39N3O6S2/c1-4-6-10-17-23(31)26-18-14-35-34-11-8-7-9-16(12-20(29)25-17)33-21(30)13-19(28)22(15(3)5-2)27-24(18)32/h7,9,15-19,22,28H,4-6,8,10-14H2,1-3H3,(H,25,29)(H,26,31)(H,27,32)/b9-7+/t15-,16+,17+,18+,19-,22+/m0/s1
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n/an/a 23n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay

J Nat Prod 74: 2031-8 (2011)


Article DOI: 10.1021/np200324x
BindingDB Entry DOI: 10.7270/Q2MW2HJ9
More data for this
Ligand-Target Pair
Testis-specific serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 23n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of STK22D (unknown origin) after 60 mins

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436857
PNG
(CHEMBL2403844)
Show SMILES CC(C)Oc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C32H44ClN7O3S/c1-22(2)43-29-20-25(39-14-12-24(13-15-39)40-18-16-38(5)17-19-40)10-11-27(29)36-32-34-21-26(33)31(37-32)35-28-8-6-7-9-30(28)44(41,42)23(3)4/h6-11,20-24H,12-19H2,1-5H3,(H2,34,35,36,37)
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n/an/a 25n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436856
PNG
(CHEMBL2403833)
Show SMILES CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
Show InChI InChI=1S/C28H37ClN6O3S/c1-18(2)38-25-16-21(20-11-13-35(6)14-12-20)19(3)15-24(25)32-28-30-17-22(29)27(33-28)31-23-9-7-8-10-26(23)39(36,37)34(4)5/h7-10,15-18,20H,11-14H2,1-6H3,(H2,30,31,32,33)
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n/an/a 25n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436855
PNG
(CHEMBL2403842 | US8592432, 1)
Show SMILES CC(C)Oc1cc(C2CCN(CC2)C(=O)CN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C32H43ClN6O4S/c1-20(2)43-28-17-24(23-12-14-39(15-13-23)30(40)19-38(6)7)22(5)16-27(28)36-32-34-18-25(33)31(37-32)35-26-10-8-9-11-29(26)44(41,42)21(3)4/h8-11,16-18,20-21,23H,12-15,19H2,1-7H3,(H2,34,35,36,37)
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n/an/a 26n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 26n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50354087
PNG
(CHEMBL1836143)
Show SMILES C\C=C1\NC(=O)[C@@H](CS)NC(=O)[C@H](NC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C24H38N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15(9-7-8-10-35)11-18(29)27-19(13(2)3)23(32)26-17(12-36)22(31)25-16/h6-7,9,13-15,17,19-20,35-36H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6+/t15-,17-,19-,20+/m1/s1
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n/an/a 26n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC8 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay

J Nat Prod 74: 2031-8 (2011)


Article DOI: 10.1021/np200324x
BindingDB Entry DOI: 10.7270/Q2MW2HJ9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436854
PNG
(CHEMBL2403827)
Show SMILES CCN1CCC(CC1)c1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C31H43N5O3S/c1-8-36-15-13-24(14-16-36)25-18-28(39-20(2)3)27(17-22(25)6)34-31-32-19-23(7)30(35-31)33-26-11-9-10-12-29(26)40(37,38)21(4)5/h9-12,17-21,24H,8,13-16H2,1-7H3,(H2,32,33,34,35)
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n/an/a 29n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436853
PNG
(CHEMBL2403835)
Show SMILES CC(C)Oc1cc(C2CCN(CC2)C(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C31H42ClN5O3S/c1-19(2)37-14-12-23(13-15-37)24-17-28(40-20(3)4)27(16-22(24)7)35-31-33-18-25(32)30(36-31)34-26-10-8-9-11-29(26)41(38,39)21(5)6/h8-11,16-21,23H,12-15H2,1-7H3,(H2,33,34,35,36)
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n/an/a 30n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436852
PNG
(CHEMBL2403834)
Show SMILES CCN1CCC(CC1)c1cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C30H40ClN5O3S/c1-7-36-14-12-22(13-15-36)23-17-27(39-19(2)3)26(16-21(23)6)34-30-32-18-24(31)29(35-30)33-25-10-8-9-11-28(25)40(37,38)20(4)5/h8-11,16-20,22H,7,12-15H2,1-6H3,(H2,32,33,34,35)
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n/an/a 32n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436851
PNG
(CHEMBL2403831)
Show SMILES CC(C)Oc1nc(ncc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C1CCNCC1
Show InChI InChI=1S/C25H32ClN7O3S/c1-15(2)36-24-20(14-28-22(32-24)17-9-11-27-12-10-17)31-25-29-13-18(26)23(33-25)30-19-7-5-6-8-21(19)37(34,35)16(3)4/h5-8,13-17,27H,9-12H2,1-4H3,(H2,29,30,31,33)
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n/an/a 36n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436873
PNG
(CHEMBL2403847)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C2CCC2)n1
Show InChI InChI=1S/C29H36ClN5O3S/c1-18(2)38-26-16-22(20-11-13-31-14-12-20)19(3)15-25(26)34-29-32-17-23(30)28(35-29)33-24-9-4-5-10-27(24)39(36,37)21-7-6-8-21/h4-5,9-10,15-18,20-21,31H,6-8,11-14H2,1-3H3,(H2,32,33,34,35)
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n/an/a 38n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))		BDBM50354086
PNG
(FK-228 | Istodax | ROMIDEPSIN)
Show SMILES C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
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n/an/a 39n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC3/N-CoR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay in presence of 0...

J Nat Prod 74: 2031-8 (2011)


Article DOI: 10.1021/np200324x
BindingDB Entry DOI: 10.7270/Q2MW2HJ9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436869
PNG
(CHEMBL2403846)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(C)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C29H39N5O3S/c1-18(2)37-26-16-23(22-11-13-30-14-12-22)20(5)15-25(26)33-29-31-17-21(6)28(34-29)32-24-9-7-8-10-27(24)38(35,36)19(3)4/h7-10,15-19,22,30H,11-14H2,1-6H3,(H2,31,32,33,34)
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n/an/a 41n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 41n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of TEL-fused ALK (unknown origin) by cell-based assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))		BDBM50354086
PNG
(FK-228 | Istodax | ROMIDEPSIN)
Show SMILES C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
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n/an/a 41n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC3/N-CoR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay in presence of 1...

J Nat Prod 74: 2031-8 (2011)


Article DOI: 10.1021/np200324x
BindingDB Entry DOI: 10.7270/Q2MW2HJ9
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))		BDBM482158
PNG
(BDBM50242742 | TAE684)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
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n/an/a 44n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436870
PNG
(CHEMBL2403829)
Show SMILES COCCN1CCC(CC1)c1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C32H45N5O4S/c1-21(2)41-29-19-26(25-12-14-37(15-13-25)16-17-40-7)23(5)18-28(29)35-32-33-20-24(6)31(36-32)34-27-10-8-9-11-30(27)42(38,39)22(3)4/h8-11,18-22,25H,12-17H2,1-7H3,(H2,33,34,35,36)
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n/an/a 44n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436871
PNG
(CHEMBL2403837)
Show SMILES COCCN1CCC(CC1)c1cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C31H42ClN5O4S/c1-20(2)41-28-18-24(23-11-13-37(14-12-23)15-16-40-6)22(5)17-27(28)35-31-33-19-25(32)30(36-31)34-26-9-7-8-10-29(26)42(38,39)21(3)4/h7-10,17-21,23H,11-16H2,1-6H3,(H2,33,34,35,36)
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n/an/a 44n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436868
PNG
(CHEMBL2403830)
Show SMILES CC(C)Oc1cc(C2CCNC(=O)C2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H34ClN5O4S/c1-16(2)38-24-14-20(19-10-11-30-26(35)13-19)18(5)12-23(24)33-28-31-15-21(29)27(34-28)32-22-8-6-7-9-25(22)39(36,37)17(3)4/h6-9,12,14-17,19H,10-11,13H2,1-5H3,(H,30,35)(H2,31,32,33,34)
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n/an/a 48n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 60n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of FLT3 (unknown origin) after 60 mins

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436865
PNG
(CHEMBL2403828)
Show SMILES CC(C)Oc1cc(C2CCN(CCO)CC2)c(C)cc1Nc1ncc(C)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C31H43N5O4S/c1-20(2)40-28-18-25(24-11-13-36(14-12-24)15-16-37)22(5)17-27(28)34-31-32-19-23(6)30(35-31)33-26-9-7-8-10-29(26)41(38,39)21(3)4/h7-10,17-21,24,37H,11-16H2,1-6H3,(H2,32,33,34,35)
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n/an/a 64n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))		BDBM50354088
PNG
(CHEMBL1836142)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O |r,t:14|
Show InChI InChI=1S/C23H37N3O6S3/c1-4-14(2)21-18(27)12-20(29)32-15-7-5-6-9-34-35-13-17(23(31)26-21)25-22(30)16(8-10-33-3)24-19(28)11-15/h5,7,14-18,21,27H,4,6,8-13H2,1-3H3,(H,24,28)(H,25,30)(H,26,31)/b7-5+/t14-,15+,16+,17+,18-,21+/m0/s1
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n/an/a 87n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay

J Nat Prod 74: 2031-8 (2011)


Article DOI: 10.1021/np200324x
BindingDB Entry DOI: 10.7270/Q2MW2HJ9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436867
PNG
(CHEMBL2403840)
Show SMILES CC(C)Oc1cc(C2CCN(CC(O)=O)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C30H38ClN5O5S/c1-18(2)41-26-15-22(21-10-12-36(13-11-21)17-28(37)38)20(5)14-25(26)34-30-32-16-23(31)29(35-30)33-24-8-6-7-9-27(24)42(39,40)19(3)4/h6-9,14-16,18-19,21H,10-13,17H2,1-5H3,(H,37,38)(H2,32,33,34,35)
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n/an/a 89n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay

J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
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