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Compile Data Set for Download or QSAR

Found 495 hits with Last Name = 'polak' and Initial = 's'   
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
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50381696
PNG
(CHEMBL2021941)
Show SMILES Cc1cccc(NC(=O)Nc2ccc(cc2)-c2csc3c(cnc(N)c23)-c2cc[nH]c2)c1
Show InChI InChI=1S/C25H21N5OS/c1-15-3-2-4-19(11-15)30-25(31)29-18-7-5-16(6-8-18)21-14-32-23-20(17-9-10-27-12-17)13-28-24(26)22(21)23/h2-14,27H,1H3,(H2,26,28)(H2,29,30,31)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50381719
PNG
(CHEMBL2022856)
Show SMILES C[C@@H](O)Cn1cc(cn1)-c1cnc(N)c2c(csc12)-c1ccc(NC(=O)Nc2cccc(F)c2)cc1 |r|
Show InChI InChI=1S/C26H23FN6O2S/c1-15(34)12-33-13-17(10-30-33)21-11-29-25(28)23-22(14-36-24(21)23)16-5-7-19(8-6-16)31-26(35)32-20-4-2-3-18(27)9-20/h2-11,13-15,34H,12H2,1H3,(H2,28,29)(H2,31,32,35)/t15-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Aurora B using 1 mM ATP by HTRF assay


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50381713
PNG
(CHEMBL2022853)
Show SMILES CS(=O)(=O)CCn1cc(cn1)-c1cnc(N)c2c(csc12)-c1ccc(NC(=O)Nc2cccc(F)c2)cc1
Show InChI InChI=1S/C26H23FN6O3S2/c1-38(35,36)10-9-33-14-17(12-30-33)21-13-29-25(28)23-22(15-37-24(21)23)16-5-7-19(8-6-16)31-26(34)32-20-4-2-3-18(27)11-20/h2-8,11-15H,9-10H2,1H3,(H2,28,29)(H2,31,32,34)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50381693
PNG
(CHEMBL2023221)
Show SMILES CNC(=O)c1cnc(N)c2c(csc12)-c1ccc(NC(=O)Nc2cccc(C)c2)cc1
Show InChI InChI=1S/C23H21N5O2S/c1-13-4-3-5-16(10-13)28-23(30)27-15-8-6-14(7-9-15)18-12-31-20-17(22(29)25-2)11-26-21(24)19(18)20/h3-12H,1-2H3,(H2,24,26)(H,25,29)(H2,27,28,30)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50162116
PNG
(2-(4-(benzyloxy)phenyl)-N-(1-(2-(pyrrolidin-1-yl)e...)
Show SMILES O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1
Show InChI InChI=1S/C28H30N4O2/c33-28(18-22-8-12-26(13-9-22)34-21-23-6-2-1-3-7-23)30-25-11-10-24-20-29-32(27(24)19-25)17-16-31-14-4-5-15-31/h1-3,6-13,19-20H,4-5,14-18,21H2,(H,30,33)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-MCH from MCHr1 expressed in IMR32 (I3.4.2) cells


J Med Chem 49: 2339-52 (2006)


Article DOI: 10.1021/jm0512286
BindingDB Entry DOI: 10.7270/Q24F1Q9F
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50185040
PNG
(CHEMBL204828 | N-[1-(1,3-benzodioxol-5-ylmethyl)pi...)
Show SMILES Clc1cc2oc(cc(=O)c2cc1Cl)C(=O)NC1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C23H20Cl2N2O5/c24-16-8-15-18(28)10-22(32-20(15)9-17(16)25)23(29)26-14-3-5-27(6-4-14)11-13-1-2-19-21(7-13)31-12-30-19/h1-2,7-10,14H,3-6,11-12H2,(H,26,29)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from hERG


J Med Chem 49: 6569-84 (2006)


Article DOI: 10.1021/jm060683e
BindingDB Entry DOI: 10.7270/Q2NG4Q7P
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50381717
PNG
(CHEMBL2022857)
Show SMILES Nc1ncc(-c2cnn(CCCN3CC[C@@H](O)C3)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12 |r|
Show InChI InChI=1S/C30H30FN7O2S/c31-21-3-1-4-23(13-21)36-30(40)35-22-7-5-19(6-8-22)26-18-41-28-25(15-33-29(32)27(26)28)20-14-34-38(16-20)11-2-10-37-12-9-24(39)17-37/h1,3-8,13-16,18,24,39H,2,9-12,17H2,(H2,32,33)(H2,35,36,40)/t24-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50381716
PNG
(ABT-348 | ILORASERTIB | US8722890, 1 | US8722890, ...)
Show SMILES Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
Show InChI InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50381693
PNG
(CHEMBL2023221)
Show SMILES CNC(=O)c1cnc(N)c2c(csc12)-c1ccc(NC(=O)Nc2cccc(C)c2)cc1
Show InChI InChI=1S/C23H21N5O2S/c1-13-4-3-5-16(10-13)28-23(30)27-15-8-6-14(7-9-15)18-12-31-20-17(22(29)25-2)11-26-21(24)19(18)20/h3-12H,1-2H3,(H2,24,26)(H,25,29)(H2,27,28,30)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50381709
PNG
(CHEMBL2022850)
Show SMILES Cn1cc(cn1)-c1cnc(N)c2c(csc12)-c1ccc(NC(=O)Nc2cccc(c2)C(N)=O)cc1
Show InChI InChI=1S/C25H21N7O2S/c1-32-12-16(10-29-32)19-11-28-23(26)21-20(13-35-22(19)21)14-5-7-17(8-6-14)30-25(34)31-18-4-2-3-15(9-18)24(27)33/h2-13H,1H3,(H2,26,28)(H2,27,33)(H2,30,31,34)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50381698
PNG
(CHEMBL1969102 | US8722890, 6)
Show SMILES Cc1cccc(NC(=O)Nc2ccc(cc2)-c2csc3c(cnc(N)c23)-c2cn[nH]c2)c1
Show InChI InChI=1S/C24H20N6OS/c1-14-3-2-4-18(9-14)30-24(31)29-17-7-5-15(6-8-17)20-13-32-22-19(16-10-27-28-11-16)12-26-23(25)21(20)22/h2-13H,1H3,(H2,25,26)(H,27,28)(H2,29,30,31)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KDR using 1 mM ATP by HTRF assay


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50381716
PNG
(ABT-348 | ILORASERTIB | US8722890, 1 | US8722890, ...)
Show SMILES Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
Show InChI InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Aurora B by TR-FRET assay


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM16016
PNG
(CHEMBL437747 | N-cyclohexyl-4-[4-(3,4-dichlorophen...)
Show SMILES CCCn1c(nc(c1-c1ccnc(NC2CCCCC2)n1)-c1ccc(Cl)c(Cl)c1)C1CCNCC1
Show InChI InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK1


Bioorg Med Chem Lett 17: 495-500 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.013
BindingDB Entry DOI: 10.7270/Q2JQ10NQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50197135
PNG
(CHEMBL217442 | N-[1-(1,3-benzodioxol-5-ylmethyl)pi...)
Show SMILES COc1cc2oc(cc(=O)c2cc1F)C(=O)NC1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C24H23FN2O6/c1-30-21-11-20-16(9-17(21)25)18(28)10-23(33-20)24(29)26-15-4-6-27(7-5-15)12-14-2-3-19-22(8-14)32-13-31-19/h2-3,8-11,15H,4-7,12-13H2,1H3,(H,26,29)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells


J Med Chem 49: 6569-84 (2006)


Article DOI: 10.1021/jm060683e
BindingDB Entry DOI: 10.7270/Q2NG4Q7P
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50173460
PNG
(4-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-y...)
Show SMILES COc1ccc2oc(=O)cc(NC3CCN(Cc4ccc5OCOc5c4)CC3)c2c1
Show InChI InChI=1S/C23H24N2O5/c1-27-17-3-5-20-18(11-17)19(12-23(26)30-20)24-16-6-8-25(9-7-16)13-15-2-4-21-22(10-15)29-14-28-21/h2-5,10-12,16,24H,6-9,13-14H2,1H3
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-MCH from MCHr1 expressed in IMR32 (I3.4.2) cells


J Med Chem 49: 2339-52 (2006)


Article DOI: 10.1021/jm0512286
BindingDB Entry DOI: 10.7270/Q24F1Q9F
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50171590
PNG
(CHEMBL194697 | N-(1-Benzo[1,3]dioxol-5-ylmethyl-pi...)
Show SMILES Clc1ccc(NCc2nccs2)c(c1)C(=O)NC1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C24H25ClN4O3S/c25-17-2-3-20(27-13-23-26-7-10-33-23)19(12-17)24(30)28-18-5-8-29(9-6-18)14-16-1-4-21-22(11-16)32-15-31-21/h1-4,7,10-12,18,27H,5-6,8-9,13-15H2,(H,28,30)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-MCH from MCHr1 expressed in IMR32 (I3.4.2) cells


J Med Chem 49: 2339-52 (2006)


Article DOI: 10.1021/jm0512286
BindingDB Entry DOI: 10.7270/Q24F1Q9F
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056351
PNG
(CHEMBL3326569)
Show SMILES CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2cc(F)ccc2O1 |r|
Show InChI InChI=1/C21H20FN3O2/c1-21(2)11-18(16-10-14(22)6-7-19(16)27-21)25-20(26)24-17-5-3-4-13-12-23-9-8-15(13)17/h3-10,12,18H,11H2,1-2H3,(H2,24,25,26)/t18-/s2
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AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50381699
PNG
(CHEMBL2023225)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1csc2c(cnc(N)c12)-c1cnn(C)c1
Show InChI InChI=1S/C25H22N6OS/c1-15-5-3-4-6-21(15)30-25(32)29-18-9-7-16(8-10-18)20-14-33-23-19(12-27-24(26)22(20)23)17-11-28-31(2)13-17/h3-14H,1-2H3,(H2,26,27)(H2,29,30,32)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50381717
PNG
(CHEMBL2022857)
Show SMILES Nc1ncc(-c2cnn(CCCN3CC[C@@H](O)C3)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12 |r|
Show InChI InChI=1S/C30H30FN7O2S/c31-21-3-1-4-23(13-21)36-30(40)35-22-7-5-19(6-8-22)26-18-41-28-25(15-33-29(32)27(26)28)20-14-34-38(16-20)11-2-10-37-12-9-24(39)17-37/h1,3-8,13-16,18,24,39H,2,9-12,17H2,(H2,32,33)(H2,35,36,40)/t24-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Aurora B using 1 mM ATP by HTRF assay


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50197143
PNG
(CHEMBL277531 | N-[1-(1,3-benzodioxol-5-ylmethyl)pi...)
Show SMILES Cc1c(oc2cc(Cl)ccc2c1=O)C(=O)NC1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C24H23ClN2O5/c1-14-22(28)18-4-3-16(25)11-20(18)32-23(14)24(29)26-17-6-8-27(9-7-17)12-15-2-5-19-21(10-15)31-13-30-19/h2-5,10-11,17H,6-9,12-13H2,1H3,(H,26,29)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells


J Med Chem 49: 6569-84 (2006)


Article DOI: 10.1021/jm060683e
BindingDB Entry DOI: 10.7270/Q2NG4Q7P
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM16016
PNG
(CHEMBL437747 | N-cyclohexyl-4-[4-(3,4-dichlorophen...)
Show SMILES CCCn1c(nc(c1-c1ccnc(NC2CCCCC2)n1)-c1ccc(Cl)c(Cl)c1)C1CCNCC1
Show InChI InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK3


Bioorg Med Chem Lett 17: 495-500 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.013
BindingDB Entry DOI: 10.7270/Q2JQ10NQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50197136
PNG
(CHEMBL387178 | N-[1-(1,3-benzodioxol-5-ylmethyl)pi...)
Show SMILES Fc1cc2oc(cc(=O)c2cc1F)C(=O)NC1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C23H20F2N2O5/c24-16-8-15-18(28)10-22(32-20(15)9-17(16)25)23(29)26-14-3-5-27(6-4-14)11-13-1-2-19-21(7-13)31-12-30-19/h1-2,7-10,14H,3-6,11-12H2,(H,26,29)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells


J Med Chem 49: 6569-84 (2006)


Article DOI: 10.1021/jm060683e
BindingDB Entry DOI: 10.7270/Q2NG4Q7P
More data for this
Ligand-Target Pair
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50436176
PNG
(Dynacirc | Dynacirc Cr | ISRADIPINE | Isrodipine |...)
Show SMILES COC(=O)C1=C(C)NC(C)=C(C1c1cccc2nonc12)C(=O)OC(C)C |c:4,9|
Show InChI InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3
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Jagiellonian University

Curated by ChEMBL


Assay Description
Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in human embryonic kidney cells heterologically expressing alpha-1C sub...


J Appl Toxicol 32: 858-66 (2012)


Article DOI: 10.1002/jat.2784
BindingDB Entry DOI: 10.7270/Q2D79D5C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50197116
PNG
(CHEMBL217706 | N-[1-(1,3-benzodioxol-5-ylmethyl)pi...)
Show SMILES Brc1ccc2c(c1)oc(cc2=O)C(=O)NC1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C23H21BrN2O5/c24-15-2-3-17-18(27)11-22(31-20(17)10-15)23(28)25-16-5-7-26(8-6-16)12-14-1-4-19-21(9-14)30-13-29-19/h1-4,9-11,16H,5-8,12-13H2,(H,25,28)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from hERG


J Med Chem 49: 6569-84 (2006)


Article DOI: 10.1021/jm060683e
BindingDB Entry DOI: 10.7270/Q2NG4Q7P
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50185040
PNG
(CHEMBL204828 | N-[1-(1,3-benzodioxol-5-ylmethyl)pi...)
Show SMILES Clc1cc2oc(cc(=O)c2cc1Cl)C(=O)NC1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C23H20Cl2N2O5/c24-16-8-15-18(28)10-22(32-20(15)9-17(16)25)23(29)26-14-3-5-27(6-4-14)11-13-1-2-19-21(7-13)31-12-30-19/h1-2,7-10,14H,3-6,11-12H2,(H,26,29)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-MCH from MCHr1 expressed in IMR32 (I3.4.2) cells


J Med Chem 49: 2339-52 (2006)


Article DOI: 10.1021/jm0512286
BindingDB Entry DOI: 10.7270/Q24F1Q9F
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50381697
PNG
(CHEMBL2023224)
Show SMILES Cc1cccc(NC(=O)Nc2ccc(cc2)-c2csc3c(cnc(N)c23)-c2cc[nH]n2)c1
Show InChI InChI=1S/C24H20N6OS/c1-14-3-2-4-17(11-14)29-24(31)28-16-7-5-15(6-8-16)19-13-32-22-18(20-9-10-27-30-20)12-26-23(25)21(19)22/h2-13H,1H3,(H2,25,26)(H,27,30)(H2,28,29,31)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50101963
PNG
(BAY-K-5552 | CHEBI:76917 | NISOLDIPINE | Nisoldipi...)
Show SMILES COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C |c:4,9|
Show InChI InChI=1/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3
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Jagiellonian University

Curated by ChEMBL


Assay Description
Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in Chinese hamster ovary cells heterologically expressing alpha-1C subu...


J Appl Toxicol 32: 858-66 (2012)


Article DOI: 10.1002/jat.2784
BindingDB Entry DOI: 10.7270/Q2D79D5C
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056358
PNG
(CHEMBL3326581)
Show SMILES Cc1cc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(F)ccc34)cccc2cn1 |r|
Show InChI InChI=1/C22H22FN3O2/c1-13-9-17-14(12-24-13)5-4-6-18(17)25-21(27)26-19-11-22(2,3)28-20-10-15(23)7-8-16(19)20/h4-10,12,19H,11H2,1-3H3,(H2,25,26,27)/t19-/s2
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AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50381708
PNG
(CHEMBL2023232)
Show SMILES Cn1cc(cn1)-c1cnc(N)c2c(csc12)-c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C25H19F3N6O2S/c1-34-12-15(10-31-34)19-11-30-23(29)21-20(13-37-22(19)21)14-2-4-16(5-3-14)32-24(35)33-17-6-8-18(9-7-17)36-25(26,27)28/h2-13H,1H3,(H2,29,30)(H2,32,33,35)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50381701
PNG
(CHEMBL2023226)
Show SMILES Cn1cc(cn1)-c1cnc(N)c2c(csc12)-c1ccc(NC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C24H20N6OS/c1-30-13-16(11-27-30)19-12-26-23(25)21-20(14-32-22(19)21)15-7-9-18(10-8-15)29-24(31)28-17-5-3-2-4-6-17/h2-14H,1H3,(H2,25,26)(H2,28,29,31)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50381703
PNG
(CHEMBL1970317)
Show SMILES Cn1cc(cn1)-c1cnc(N)c2c(csc12)-c1ccc(NC(=O)Nc2cccc(F)c2)cc1
Show InChI InChI=1S/C24H19FN6OS/c1-31-12-15(10-28-31)19-11-27-23(26)21-20(13-33-22(19)21)14-5-7-17(8-6-14)29-24(32)30-18-4-2-3-16(25)9-18/h2-13H,1H3,(H2,26,27)(H2,29,30,32)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50381702
PNG
(CHEMBL2023227)
Show SMILES Cn1cc(cn1)-c1cnc(N)c2c(csc12)-c1ccc(NC(=O)Nc2ccccc2F)cc1
Show InChI InChI=1S/C24H19FN6OS/c1-31-12-15(10-28-31)17-11-27-23(26)21-18(13-33-22(17)21)14-6-8-16(9-7-14)29-24(32)30-20-5-3-2-4-19(20)25/h2-13H,1H3,(H2,26,27)(H2,29,30,32)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50197139
PNG
(CHEMBL214021 | N-(1-(benzo[d][1,3]dioxol-5-ylmethy...)
Show SMILES Fc1ccc2c(c1)oc(cc2=O)C(=O)NC1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C23H21FN2O5/c24-15-2-3-17-18(27)11-22(31-20(17)10-15)23(28)25-16-5-7-26(8-6-16)12-14-1-4-19-21(9-14)30-13-29-19/h1-4,9-11,16H,5-8,12-13H2,(H,25,28)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells


J Med Chem 49: 6569-84 (2006)


Article DOI: 10.1021/jm060683e
BindingDB Entry DOI: 10.7270/Q2NG4Q7P
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50197144
PNG
(CHEMBL387418 | N-[1-(1,3-benzodioxol-5-ylmethyl)pi...)
Show SMILES Fc1cc2c(cc1Cl)oc(cc2=O)C(=O)NC1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C23H20ClFN2O5/c24-16-9-20-15(8-17(16)25)18(28)10-22(32-20)23(29)26-14-3-5-27(6-4-14)11-13-1-2-19-21(7-13)31-12-30-19/h1-2,7-10,14H,3-6,11-12H2,(H,26,29)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells


J Med Chem 49: 6569-84 (2006)


Article DOI: 10.1021/jm060683e
BindingDB Entry DOI: 10.7270/Q2NG4Q7P
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50185040
PNG
(CHEMBL204828 | N-[1-(1,3-benzodioxol-5-ylmethyl)pi...)
Show SMILES Clc1cc2oc(cc(=O)c2cc1Cl)C(=O)NC1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C23H20Cl2N2O5/c24-16-8-15-18(28)10-22(32-20(15)9-17(16)25)23(29)26-14-3-5-27(6-4-14)11-13-1-2-19-21(7-13)31-12-30-19/h1-2,7-10,14H,3-6,11-12H2,(H,26,29)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells


J Med Chem 49: 6569-84 (2006)


Article DOI: 10.1021/jm060683e
BindingDB Entry DOI: 10.7270/Q2NG4Q7P
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50381716
PNG
(ABT-348 | ILORASERTIB | US8722890, 1 | US8722890, ...)
Show SMILES Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
Show InChI InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LCK by TR-FRET assay


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50381716
PNG
(ABT-348 | ILORASERTIB | US8722890, 1 | US8722890, ...)
Show SMILES Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
Show InChI InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta by TR-FRET assay


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50381719
PNG
(CHEMBL2022856)
Show SMILES C[C@@H](O)Cn1cc(cn1)-c1cnc(N)c2c(csc12)-c1ccc(NC(=O)Nc2cccc(F)c2)cc1 |r|
Show InChI InChI=1S/C26H23FN6O2S/c1-15(34)12-33-13-17(10-30-33)21-11-29-25(28)23-22(14-36-24(21)23)16-5-7-19(8-6-16)31-26(35)32-20-4-2-3-18(27)9-20/h2-11,13-15,34H,12H2,1H3,(H2,28,29)(H2,31,32,35)/t15-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50381718
PNG
(CHEMBL1967116)
Show SMILES Cc1cccc(NC(=O)Nc2ccc(cc2)-c2csc3c(cnc(N)c23)-c2cnn(C)c2)c1
Show InChI InChI=1S/C25H22N6OS/c1-15-4-3-5-19(10-15)30-25(32)29-18-8-6-16(7-9-18)21-14-33-23-20(12-27-24(26)22(21)23)17-11-28-31(2)13-17/h3-14H,1-2H3,(H2,26,27)(H2,29,30,32)
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n/an/a 3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50197111
PNG
(CHEMBL213715 | N-[1-(1,3-benzodioxol-5-ylmethyl)pi...)
Show SMILES FC(F)Oc1ccc2c(c1)oc(cc2=O)C(=O)NC1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C24H22F2N2O6/c25-24(26)33-16-2-3-17-18(29)11-22(34-20(17)10-16)23(30)27-15-5-7-28(8-6-15)12-14-1-4-19-21(9-14)32-13-31-19/h1-4,9-11,15,24H,5-8,12-13H2,(H,27,30)
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n/an/a 3.60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from hERG


J Med Chem 49: 6569-84 (2006)


Article DOI: 10.1021/jm060683e
BindingDB Entry DOI: 10.7270/Q2NG4Q7P
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50197124
PNG
(CHEMBL217789 | N-[1-(1,3-benzodioxol-5-ylmethyl)pi...)
Show SMILES Clc1ccc2c(c1)oc(cc2=O)C(=O)NC1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C23H21ClN2O5/c24-15-2-3-17-18(27)11-22(31-20(17)10-15)23(28)25-16-5-7-26(8-6-16)12-14-1-4-19-21(9-14)30-13-29-19/h1-4,9-11,16H,5-8,12-13H2,(H,25,28)
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n/an/a 3.60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from hERG


J Med Chem 49: 6569-84 (2006)


Article DOI: 10.1021/jm060683e
BindingDB Entry DOI: 10.7270/Q2NG4Q7P
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50381716
PNG
(ABT-348 | ILORASERTIB | US8722890, 1 | US8722890, ...)
Show SMILES Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
Show InChI InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)
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n/an/a 4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KDR by TR-FRET assay


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50185041
PNG
(CHEMBL380429 | N-(4-phenoxyphenyl)-N'-[1-(2-azepan...)
Show SMILES O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2n(CCN3CCCCCC3)ncc2c1
Show InChI InChI=1S/C28H31N5O2/c34-28(30-23-10-13-26(14-11-23)35-25-8-4-3-5-9-25)31-24-12-15-27-22(20-24)21-29-33(27)19-18-32-16-6-1-2-7-17-32/h3-5,8-15,20-21H,1-2,6-7,16-19H2,(H2,30,31,34)
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n/an/a 4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-MCH from MCHr1 expressed in IMR32 (I3.4.2) cells


J Med Chem 49: 2339-52 (2006)


Article DOI: 10.1021/jm0512286
BindingDB Entry DOI: 10.7270/Q24F1Q9F
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50232114
PNG
((R)-1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-(...)
Show SMILES CC(C)(C)c1ccc2[C@@H](CCc2c1)NC(=O)Nc1cccc2[nH]ncc12
Show InChI InChI=1S/C21H24N4O/c1-21(2,3)14-8-9-15-13(11-14)7-10-18(15)24-20(26)23-17-5-4-6-19-16(17)12-22-25-19/h4-6,8-9,11-12,18H,7,10H2,1-3H3,(H,22,25)(H2,23,24,26)/t18-/m1/s1
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AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056352
PNG
(CHEMBL3326570)
Show SMILES CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccc(F)cc2O1 |r|
Show InChI InChI=1/C21H20FN3O2/c1-21(2)11-18(16-7-6-14(22)10-19(16)27-21)25-20(26)24-17-5-3-4-13-12-23-9-8-15(13)17/h3-10,12,18H,11H2,1-2H3,(H2,24,25,26)/t18-/s2
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n/an/a 4n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50056434
PNG
(CHEMBL3326575)
Show SMILES CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccccc2O1 |r|
Show InChI InChI=1/C21H21N3O2/c1-21(2)12-18(16-7-3-4-9-19(16)26-21)24-20(25)23-17-8-5-6-14-13-22-11-10-15(14)17/h3-11,13,18H,12H2,1-2H3,(H2,23,24,25)/t18-/s2
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AbbVie Inc.

Curated by ChEMBL


Assay Description
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay


J Med Chem 57: 7412-24 (2014)


Article DOI: 10.1021/jm500916t
BindingDB Entry DOI: 10.7270/Q2Z3219J
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50197113
PNG
(CHEMBL214731 | N-(1-(benzo[d][1,3]dioxol-5-ylmethy...)
Show SMILES Fc1ccc2oc(cc(=O)c2c1)C(=O)NC1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C23H21FN2O5/c24-15-2-4-19-17(10-15)18(27)11-22(31-19)23(28)25-16-5-7-26(8-6-16)12-14-1-3-20-21(9-14)30-13-29-20/h1-4,9-11,16H,5-8,12-13H2,(H,25,28)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from hERG


J Med Chem 49: 6569-84 (2006)


Article DOI: 10.1021/jm060683e
BindingDB Entry DOI: 10.7270/Q2NG4Q7P
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50381714
PNG
(CHEMBL2022854)
Show SMILES Nc1ncc(-c2cnn(CCN3CCCCC3)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
Show InChI InChI=1S/C30H30FN7OS/c31-22-5-4-6-24(15-22)36-30(39)35-23-9-7-20(8-10-23)26-19-40-28-25(17-33-29(32)27(26)28)21-16-34-38(18-21)14-13-37-11-2-1-3-12-37/h4-10,15-19H,1-3,11-14H2,(H2,32,33)(H2,35,36,39)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50381696
PNG
(CHEMBL2021941)
Show SMILES Cc1cccc(NC(=O)Nc2ccc(cc2)-c2csc3c(cnc(N)c23)-c2cc[nH]c2)c1
Show InChI InChI=1S/C25H21N5OS/c1-15-3-2-4-19(11-15)30-25(31)29-18-7-5-16(6-8-18)21-14-32-23-20(17-9-10-27-12-17)13-28-24(26)22(21)23/h2-14,27H,1H3,(H2,26,28)(H2,29,30,31)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells


Bioorg Med Chem Lett 22: 3208-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.035
BindingDB Entry DOI: 10.7270/Q2000336
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50197109
PNG
(CHEMBL387417 | N-[1-(1,3-benzodioxol-5-ylmethyl)pi...)
Show SMILES O=C(NC1CCN(Cc2ccc3OCOc3c2)CC1)c1cc(=O)c2ccc(cc2o1)C#N
Show InChI InChI=1S/C24H21N3O5/c25-12-15-1-3-18-19(28)11-23(32-21(18)9-15)24(29)26-17-5-7-27(8-6-17)13-16-2-4-20-22(10-16)31-14-30-20/h1-4,9-11,17H,5-8,13-14H2,(H,26,29)
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from hERG


J Med Chem 49: 6569-84 (2006)


Article DOI: 10.1021/jm060683e
BindingDB Entry DOI: 10.7270/Q2NG4Q7P
More data for this
Ligand-Target Pair
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