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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50049184   
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
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50235922
PNG
(CHEMBL4093614)
Show SMILES Cl.Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1NC(=O)[C@H]1CCCN1 |r|
Show InChI InChI=1S/C20H21FN4O2.ClH/c1-10-17(9-14-13-8-12(21)5-6-15(13)24-19(14)26)23-11(2)18(10)25-20(27)16-4-3-7-22-16;/h5-6,8-9,16,22-23H,3-4,7H2,1-2H3,(H,24,26)(H,25,27);1H/b14-9-;/t16-;/m1./s1
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n/an/a 5.30n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human FLT3


Eur J Med Chem 127: 72-86 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.038
BindingDB Entry DOI: 10.7270/Q2N58PMM
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 12n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human FLT3


Eur J Med Chem 127: 72-86 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.038
BindingDB Entry DOI: 10.7270/Q2N58PMM
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 130n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human PDGFRalpha


Eur J Med Chem 127: 72-86 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.038
BindingDB Entry DOI: 10.7270/Q2N58PMM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50388686
PNG
(CHEMBL74656)
Show SMILES CO[C@@H]1CN(CCCOc2ccc(F)cc2)CC[C@@H]1NC(=O)c1cc(Cl)c(N)cc1OC |r|
Show InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m0/s1
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n/an/a 150n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Qpatch assay


Eur J Med Chem 127: 72-86 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.038
BindingDB Entry DOI: 10.7270/Q2N58PMM
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50235922
PNG
(CHEMBL4093614)
Show SMILES Cl.Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1NC(=O)[C@H]1CCCN1 |r|
Show InChI InChI=1S/C20H21FN4O2.ClH/c1-10-17(9-14-13-8-12(21)5-6-15(13)24-19(14)26)23-11(2)18(10)25-20(27)16-4-3-7-22-16;/h5-6,8-9,16,22-23H,3-4,7H2,1-2H3,(H,24,26)(H,25,27);1H/b14-9-;/t16-;/m1./s1
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n/an/a 175n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human PDGFRalpha


Eur J Med Chem 127: 72-86 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.038
BindingDB Entry DOI: 10.7270/Q2N58PMM
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50235922
PNG
(CHEMBL4093614)
Show SMILES Cl.Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1NC(=O)[C@H]1CCCN1 |r|
Show InChI InChI=1S/C20H21FN4O2.ClH/c1-10-17(9-14-13-8-12(21)5-6-15(13)24-19(14)26)23-11(2)18(10)25-20(27)16-4-3-7-22-16;/h5-6,8-9,16,22-23H,3-4,7H2,1-2H3,(H,24,26)(H,25,27);1H/b14-9-;/t16-;/m1./s1
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n/an/a 227n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human KIT


Eur J Med Chem 127: 72-86 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.038
BindingDB Entry DOI: 10.7270/Q2N58PMM
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 350n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human KIT


Eur J Med Chem 127: 72-86 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.038
BindingDB Entry DOI: 10.7270/Q2N58PMM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 500n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Qpatch assay


Eur J Med Chem 127: 72-86 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.038
BindingDB Entry DOI: 10.7270/Q2N58PMM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50235922
PNG
(CHEMBL4093614)
Show SMILES Cl.Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1NC(=O)[C@H]1CCCN1 |r|
Show InChI InChI=1S/C20H21FN4O2.ClH/c1-10-17(9-14-13-8-12(21)5-6-15(13)24-19(14)26)23-11(2)18(10)25-20(27)16-4-3-7-22-16;/h5-6,8-9,16,22-23H,3-4,7H2,1-2H3,(H,24,26)(H,25,27);1H/b14-9-;/t16-;/m1./s1
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n/an/a 6.73E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Qpatch assay


Eur J Med Chem 127: 72-86 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.038
BindingDB Entry DOI: 10.7270/Q2N58PMM
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50235922
PNG
(CHEMBL4093614)
Show SMILES Cl.Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1NC(=O)[C@H]1CCCN1 |r|
Show InChI InChI=1S/C20H21FN4O2.ClH/c1-10-17(9-14-13-8-12(21)5-6-15(13)24-19(14)26)23-11(2)18(10)25-20(27)16-4-3-7-22-16;/h5-6,8-9,16,22-23H,3-4,7H2,1-2H3,(H,24,26)(H,25,27);1H/b14-9-;/t16-;/m1./s1
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n/an/a 1.77E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of microsomal CYP1A2 (unknown origin) using phenacetin as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysi...


Eur J Med Chem 127: 72-86 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.038
BindingDB Entry DOI: 10.7270/Q2N58PMM
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50235922
PNG
(CHEMBL4093614)
Show SMILES Cl.Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1NC(=O)[C@H]1CCCN1 |r|
Show InChI InChI=1S/C20H21FN4O2.ClH/c1-10-17(9-14-13-8-12(21)5-6-15(13)24-19(14)26)23-11(2)18(10)25-20(27)16-4-3-7-22-16;/h5-6,8-9,16,22-23H,3-4,7H2,1-2H3,(H,24,26)(H,25,27);1H/b14-9-;/t16-;/m1./s1
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n/an/a>3.30E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of microsomal CYP3A4 (unknown origin) using testosterone as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analy...


Eur J Med Chem 127: 72-86 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.038
BindingDB Entry DOI: 10.7270/Q2N58PMM
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50235922
PNG
(CHEMBL4093614)
Show SMILES Cl.Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1NC(=O)[C@H]1CCCN1 |r|
Show InChI InChI=1S/C20H21FN4O2.ClH/c1-10-17(9-14-13-8-12(21)5-6-15(13)24-19(14)26)23-11(2)18(10)25-20(27)16-4-3-7-22-16;/h5-6,8-9,16,22-23H,3-4,7H2,1-2H3,(H,24,26)(H,25,27);1H/b14-9-;/t16-;/m1./s1
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n/an/a>3.30E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of microsomal CYP3A4 (unknown origin) using midazolam as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis


Eur J Med Chem 127: 72-86 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.038
BindingDB Entry DOI: 10.7270/Q2N58PMM
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50235922
PNG
(CHEMBL4093614)
Show SMILES Cl.Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1NC(=O)[C@H]1CCCN1 |r|
Show InChI InChI=1S/C20H21FN4O2.ClH/c1-10-17(9-14-13-8-12(21)5-6-15(13)24-19(14)26)23-11(2)18(10)25-20(27)16-4-3-7-22-16;/h5-6,8-9,16,22-23H,3-4,7H2,1-2H3,(H,24,26)(H,25,27);1H/b14-9-;/t16-;/m1./s1
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n/an/a>3.30E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of microsomal CYP2C19 (unknown origin) using S-mephenytoin as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS ana...


Eur J Med Chem 127: 72-86 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.038
BindingDB Entry DOI: 10.7270/Q2N58PMM
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50235922
PNG
(CHEMBL4093614)
Show SMILES Cl.Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1NC(=O)[C@H]1CCCN1 |r|
Show InChI InChI=1S/C20H21FN4O2.ClH/c1-10-17(9-14-13-8-12(21)5-6-15(13)24-19(14)26)23-11(2)18(10)25-20(27)16-4-3-7-22-16;/h5-6,8-9,16,22-23H,3-4,7H2,1-2H3,(H,24,26)(H,25,27);1H/b14-9-;/t16-;/m1./s1
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n/an/a>3.30E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of microsomal CYP2C9 (unknown origin) using diclofenac as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysi...


Eur J Med Chem 127: 72-86 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.038
BindingDB Entry DOI: 10.7270/Q2N58PMM
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50235922
PNG
(CHEMBL4093614)
Show SMILES Cl.Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1NC(=O)[C@H]1CCCN1 |r|
Show InChI InChI=1S/C20H21FN4O2.ClH/c1-10-17(9-14-13-8-12(21)5-6-15(13)24-19(14)26)23-11(2)18(10)25-20(27)16-4-3-7-22-16;/h5-6,8-9,16,22-23H,3-4,7H2,1-2H3,(H,24,26)(H,25,27);1H/b14-9-;/t16-;/m1./s1
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n/an/a>3.30E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of microsomal CYP2C8 (unknown origin) using amodiaquine as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analys...


Eur J Med Chem 127: 72-86 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.038
BindingDB Entry DOI: 10.7270/Q2N58PMM
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50235922
PNG
(CHEMBL4093614)
Show SMILES Cl.Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1NC(=O)[C@H]1CCCN1 |r|
Show InChI InChI=1S/C20H21FN4O2.ClH/c1-10-17(9-14-13-8-12(21)5-6-15(13)24-19(14)26)23-11(2)18(10)25-20(27)16-4-3-7-22-16;/h5-6,8-9,16,22-23H,3-4,7H2,1-2H3,(H,24,26)(H,25,27);1H/b14-9-;/t16-;/m1./s1
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n/an/a>3.30E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of microsomal CYP2B6 (unknown origin) using bupropion as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis


Eur J Med Chem 127: 72-86 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.038
BindingDB Entry DOI: 10.7270/Q2N58PMM
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50235922
PNG
(CHEMBL4093614)
Show SMILES Cl.Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1NC(=O)[C@H]1CCCN1 |r|
Show InChI InChI=1S/C20H21FN4O2.ClH/c1-10-17(9-14-13-8-12(21)5-6-15(13)24-19(14)26)23-11(2)18(10)25-20(27)16-4-3-7-22-16;/h5-6,8-9,16,22-23H,3-4,7H2,1-2H3,(H,24,26)(H,25,27);1H/b14-9-;/t16-;/m1./s1
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n/an/a>3.30E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of microsomal CYP2D6 (unknown origin) using dextromethorphan as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS a...


Eur J Med Chem 127: 72-86 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.038
BindingDB Entry DOI: 10.7270/Q2N58PMM
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Ligand-Target Pair