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Compile Data Set for Download or QSAR

Found 566 hits with Last Name = 'chian' and Initial = 'd'   
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
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50575344
PNG
(CHEMBL4854822)
Show SMILES CC(=O)N1CCN(CC1)[C@H]1C[C@H](C1)n1cc(-c2cc(O)ccc2F)c2c(N)ncnc12 |r,wU:11.14,9.9,(5.38,-23.19,;6.89,-22.87,;7.92,-24.01,;7.36,-21.4,;6.33,-20.26,;6.8,-18.8,;8.31,-18.48,;9.35,-19.61,;8.87,-21.08,;8.78,-17.01,;8.08,-15.64,;9.45,-14.94,;10.15,-16.31,;9.91,-13.47,;9,-12.23,;9.9,-10.98,;9.42,-9.52,;10.45,-8.37,;9.97,-6.91,;11,-5.76,;8.46,-6.59,;7.43,-7.75,;7.92,-9.21,;6.9,-10.36,;11.37,-11.45,;12.7,-10.67,;12.7,-9.13,;14.04,-11.43,;14.05,-12.98,;12.71,-13.76,;11.37,-12.99,)|
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n/an/a 0.540n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of RET (658 to 1072) (unknown origin) by HTRF assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00450
BindingDB Entry DOI: 10.7270/Q23R0XP8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50575348
PNG
(CHEMBL4853155)
Show SMILES CC(=O)N1CCN(CC1)[C@H]1C[C@H](C1)n1cc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc12 |r,wU:11.14,9.9,(30.61,-31.29,;32.11,-30.97,;33.14,-32.11,;32.59,-29.5,;31.56,-28.36,;32.03,-26.9,;33.54,-26.58,;34.57,-27.71,;34.09,-29.18,;34.01,-25.11,;33.3,-23.74,;34.67,-23.04,;35.38,-24.41,;35.14,-21.56,;34.23,-20.32,;35.13,-19.07,;34.65,-17.62,;33.15,-17.31,;32.66,-15.85,;33.69,-14.69,;33.2,-13.23,;35.2,-15.01,;36.22,-13.86,;35.68,-16.47,;36.59,-19.54,;37.93,-18.77,;37.92,-17.23,;39.27,-19.53,;39.27,-21.08,;37.93,-21.85,;36.6,-21.08,)|
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n/an/a 0.730n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of RET (658 to 1072) (unknown origin) by HTRF assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00450
BindingDB Entry DOI: 10.7270/Q23R0XP8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50575350
PNG
(CHEMBL4877264)
Show SMILES CC(=O)N1CCN(CC1)[C@H]1C[C@H](C1)n1cc(-c2ccc(Cl)c(N)c2)c2c(N)ncnc12 |r,wU:11.14,9.9,(30.61,-31.29,;32.11,-30.97,;33.14,-32.11,;32.59,-29.5,;31.56,-28.36,;32.03,-26.9,;33.54,-26.58,;34.57,-27.71,;34.09,-29.18,;34.01,-25.11,;33.3,-23.74,;34.67,-23.04,;35.38,-24.41,;35.14,-21.56,;34.23,-20.32,;35.13,-19.07,;34.65,-17.62,;33.15,-17.31,;32.66,-15.85,;33.69,-14.69,;33.2,-13.23,;35.2,-15.01,;36.22,-13.86,;35.68,-16.47,;36.59,-19.54,;37.93,-18.77,;37.92,-17.23,;39.27,-19.53,;39.27,-21.08,;37.93,-21.85,;36.6,-21.08,)|
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n/an/a 0.850n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of RET (658 to 1072) (unknown origin) by HTRF assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00450
BindingDB Entry DOI: 10.7270/Q23R0XP8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Kinesin-1 heavy chain/Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50538514
PNG
(CHEMBL4644274)
Show SMILES COc1ccc(cc1OC)-c1cnn2c(N)c(c(NC3CC(C)(C)N(C)C(C)(C)C3)nc12)-c1ccccc1
Show InChI InChI=1S/C30H38N6O2/c1-29(2)16-21(17-30(3,4)35(29)5)33-27-25(19-11-9-8-10-12-19)26(31)36-28(34-27)22(18-32-36)20-13-14-23(37-6)24(15-20)38-7/h8-15,18,21H,16-17,31H2,1-7H3,(H,33,34)
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n/an/a 1.70n/an/an/an/an/an/a



The Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-l...

ACS Med Chem Lett 11: 558-565 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00015
BindingDB Entry DOI: 10.7270/Q29S1VJ7
More data for this
Ligand-Target Pair
Kinesin-1 heavy chain/Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50538516
PNG
(CHEMBL4643578)
Show SMILES COC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)-c1cnn2c(N)c(c(NC3CC(C)(C)N(C)C(C)(C)C3)nc12)-c1ccccc1
Show InChI InChI=1S/C35H44N8O3/c1-34(2)20-26(21-35(3,4)40(34)5)38-30-28(24-10-8-7-9-11-24)29(36)43-31(39-30)27(22-37-43)23-12-14-25(15-13-23)32(44)41-16-18-42(19-17-41)33(45)46-6/h7-15,22,26H,16-21,36H2,1-6H3,(H,38,39)
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n/an/a 3.30n/an/an/an/an/an/a



The Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-l...

ACS Med Chem Lett 11: 558-565 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00015
BindingDB Entry DOI: 10.7270/Q29S1VJ7
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50328778
PNG
(CHEMBL1270362 | N-((2S,3R)-4-(1-(3-(1,1-difluoro-2...)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CC1)c1cccc(c1)C(C)(C)C(F)F |r|
Show InChI InChI=1S/C25H30F4N2O2/c1-15(32)31-21(11-16-9-19(26)13-20(27)10-16)22(33)14-30-25(7-8-25)18-6-4-5-17(12-18)24(2,3)23(28)29/h4-6,9-10,12-13,21-23,30,33H,7-8,11,14H2,1-3H3,(H,31,32)/t21-,22+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in presence of NADPH

Bioorg Med Chem Lett 20: 6231-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.102
BindingDB Entry DOI: 10.7270/Q2NZ87V9
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50097956
PNG
(3-(4-Amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidi...)
Show SMILES Nc1ncnc2n(cc(-c3cccc(O)c3)c12)C1CCCC1
Show InChI InChI=1S/C17H18N4O/c18-16-15-14(11-4-3-7-13(22)8-11)9-21(12-5-1-2-6-12)17(15)20-10-19-16/h3-4,7-10,12,22H,1-2,5-6H2,(H2,18,19,20)
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TBA

Assay Description
Inhibition of RET (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferati...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00450
BindingDB Entry DOI: 10.7270/Q23R0XP8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50575345
PNG
(CHEMBL4848347)
Show SMILES CC(=O)N1CCN(CC1)[C@H]1C[C@H](C1)n1cc(-c2cccc(O)c2)c2c(N)ncnc12 |r,wU:11.14,9.9,(15.86,-22.2,;17.36,-21.88,;18.39,-23.03,;17.84,-20.42,;16.81,-19.27,;17.28,-17.81,;18.79,-17.49,;19.83,-18.62,;19.35,-20.09,;19.26,-16.03,;18.55,-14.66,;19.92,-13.95,;20.63,-15.32,;20.39,-12.48,;19.48,-11.24,;20.38,-9.99,;19.9,-8.53,;18.4,-8.22,;17.91,-6.76,;18.94,-5.61,;20.45,-5.92,;21.48,-4.77,;20.93,-7.38,;21.85,-10.46,;23.18,-9.68,;23.18,-8.14,;24.52,-10.45,;24.52,-12,;23.19,-12.77,;21.85,-12,)|
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TBA

Assay Description
Inhibition of RET (658 to 1072) (unknown origin) by HTRF assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00450
BindingDB Entry DOI: 10.7270/Q23R0XP8
More data for this
Ligand-Target Pair
Coiled-coil domain-containing protein 6


(Homo sapiens (Human))		BDBM50538514
PNG
(CHEMBL4644274)
Show SMILES COc1ccc(cc1OC)-c1cnn2c(N)c(c(NC3CC(C)(C)N(C)C(C)(C)C3)nc12)-c1ccccc1
Show InChI InChI=1S/C30H38N6O2/c1-29(2)16-21(17-30(3,4)35(29)5)33-27-25(19-11-9-8-10-12-19)26(31)36-28(34-27)22(18-32-36)20-13-14-23(37-6)24(15-20)38-7/h8-15,18,21H,16-17,31H2,1-7H3,(H,33,34)
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n/an/a 5.30n/an/an/an/an/an/a



The Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CCDC6/RET (unknown origin) transfected in human LC2/ad cells assessed as reduction in cell viability incubated for 6 days by CellTiter ...

ACS Med Chem Lett 11: 558-565 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00015
BindingDB Entry DOI: 10.7270/Q29S1VJ7
More data for this
Ligand-Target Pair
Kinesin-1 heavy chain/Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50538515
PNG
(CHEMBL4636056)
Show SMILES [H][C@]12CN(C(=O)c3ccc(cc3)-c3cnn4c(N)c(c(NC5CC(C)(C)N(C)C(C)(C)C5)nc34)-c3ccccc3)[C@]([H])(CO1)C2 |r|
Show InChI InChI=1S/C34H41N7O2/c1-33(2)16-24(17-34(3,4)39(33)5)37-30-28(22-9-7-6-8-10-22)29(35)41-31(38-30)27(18-36-41)21-11-13-23(14-12-21)32(42)40-19-26-15-25(40)20-43-26/h6-14,18,24-26H,15-17,19-20,35H2,1-5H3,(H,37,38)/t25-,26-/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



The Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-l...

ACS Med Chem Lett 11: 558-565 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00015
BindingDB Entry DOI: 10.7270/Q29S1VJ7
More data for this
Ligand-Target Pair
Kinesin-1 heavy chain/Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50538508
PNG
(CHEMBL4634073)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c(OC2CCN(C)CC2)nc2c(cnn2c1N)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C28H32N6O5/c1-33-13-11-20(12-14-33)39-27-24(17-5-8-19(9-6-17)31-28(35)38-4)25(29)34-26(32-27)21(16-30-34)18-7-10-22(36-2)23(15-18)37-3/h5-10,15-16,20H,11-14,29H2,1-4H3,(H,31,35)
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The Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-l...

ACS Med Chem Lett 11: 558-565 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00015
BindingDB Entry DOI: 10.7270/Q29S1VJ7
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50538508
PNG
(CHEMBL4634073)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c(OC2CCN(C)CC2)nc2c(cnn2c1N)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C28H32N6O5/c1-33-13-11-20(12-14-33)39-27-24(17-5-8-19(9-6-17)31-28(35)38-4)25(29)34-26(32-27)21(16-30-34)18-7-10-22(36-2)23(15-18)37-3/h5-10,15-16,20H,11-14,29H2,1-4H3,(H,31,35)
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The Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-lucifer...

ACS Med Chem Lett 11: 558-565 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00015
BindingDB Entry DOI: 10.7270/Q29S1VJ7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50545768
PNG
(CHEMBL4641127)
Show SMILES C[C@H](c1ccc(Cl)cc1Cl)n1nc(C)c2ncc(nc12)N1CC(C1)[C@H]1CCCN(CCNC(C)=O)C1 |r|
Show InChI InChI=1S/C26H33Cl2N7O/c1-16-25-26(35(32-16)17(2)22-7-6-21(27)11-23(22)28)31-24(12-30-25)34-14-20(15-34)19-5-4-9-33(13-19)10-8-29-18(3)36/h6-7,11-12,17,19-20H,4-5,8-10,13-15H2,1-3H3,(H,29,36)/t17-,19+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



RAPT Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interv...

J Med Chem 63: 8584-8607 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00988
BindingDB Entry DOI: 10.7270/Q2DZ0CW6
More data for this
Ligand-Target Pair
Coiled-coil domain-containing protein 6


(Homo sapiens (Human))		BDBM50538517
PNG
(CHEMBL4639022)
Show SMILES CN1C(C)(C)CC(CC1(C)C)Nc1nc2c(cnn2c(N)c1-c1ccccc1)-c1ccc(cc1)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C34H44N8O3S/c1-33(2)20-26(21-34(3,4)39(33)5)37-30-28(24-10-8-7-9-11-24)29(35)42-31(38-30)27(22-36-42)23-12-14-25(15-13-23)32(43)40-16-18-41(19-17-40)46(6,44)45/h7-15,22,26H,16-21,35H2,1-6H3,(H,37,38)
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n/an/a 6.20n/an/an/an/an/an/a



The Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CCDC6/RET (unknown origin) transfected in human LC2/ad cells assessed as reduction in cell viability incubated for 6 days by CellTiter ...

ACS Med Chem Lett 11: 558-565 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00015
BindingDB Entry DOI: 10.7270/Q29S1VJ7
More data for this
Ligand-Target Pair
Kinesin-1 heavy chain/Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50538517
PNG
(CHEMBL4639022)
Show SMILES CN1C(C)(C)CC(CC1(C)C)Nc1nc2c(cnn2c(N)c1-c1ccccc1)-c1ccc(cc1)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C34H44N8O3S/c1-33(2)20-26(21-34(3,4)39(33)5)37-30-28(24-10-8-7-9-11-24)29(35)42-31(38-30)27(22-36-42)23-12-14-25(15-13-23)32(43)40-16-18-41(19-17-40)46(6,44)45/h7-15,22,26H,16-21,35H2,1-6H3,(H,37,38)
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The Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-l...

ACS Med Chem Lett 11: 558-565 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00015
BindingDB Entry DOI: 10.7270/Q29S1VJ7
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50431915
PNG
(CHEMBL2347824)
Show SMILES CC(C)Nc1c(cnc2cc(ccc12)-c1cnn(C)c1)C#N
Show InChI InChI=1S/C17H17N5/c1-11(2)21-17-13(7-18)8-19-16-6-12(4-5-15(16)17)14-9-20-22(3)10-14/h4-6,8-11H,1-3H3,(H,19,21)
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n/an/a 7n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay

Bioorg Med Chem Lett 23: 1974-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.041
BindingDB Entry DOI: 10.7270/Q2FQ9XZ1
More data for this
Ligand-Target Pair
Kinesin-1 heavy chain/Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50097956
PNG
(3-(4-Amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidi...)
Show SMILES Nc1ncnc2n(cc(-c3cccc(O)c3)c12)C1CCCC1
Show InChI InChI=1S/C17H18N4O/c18-16-15-14(11-4-3-7-13(22)8-11)9-21(12-5-1-2-6-12)17(15)20-10-19-16/h3-4,7-10,12,22H,1-2,5-6H2,(H2,18,19,20)
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hr...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00450
BindingDB Entry DOI: 10.7270/Q23R0XP8
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 2


(Homo sapiens (Human))		BDBM50538508
PNG
(CHEMBL4634073)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c(OC2CCN(C)CC2)nc2c(cnn2c1N)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C28H32N6O5/c1-33-13-11-20(12-14-33)39-27-24(17-5-8-19(9-6-17)31-28(35)38-4)25(29)34-26(32-27)21(16-30-34)18-7-10-22(36-2)23(15-18)37-3/h5-10,15-16,20H,11-14,29H2,1-4H3,(H,31,35)
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n/an/a 8n/an/an/an/an/an/a



The Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of FGFR2 (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-lucif...

ACS Med Chem Lett 11: 558-565 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00015
BindingDB Entry DOI: 10.7270/Q29S1VJ7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50545779
PNG
(CHEMBL4642563)
Show SMILES C[C@H](c1ccc(Cl)cc1Cl)n1nc(C(N)=O)c2ncc(nc12)N1CC(C1)[C@H]1CCCN(CCO)C1 |r|
Show InChI InChI=1S/C24H29Cl2N7O2/c1-14(18-5-4-17(25)9-19(18)26)33-24-22(21(30-33)23(27)35)28-10-20(29-24)32-12-16(13-32)15-3-2-6-31(11-15)7-8-34/h4-5,9-10,14-16,34H,2-3,6-8,11-13H2,1H3,(H2,27,35)/t14-,15+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



RAPT Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interv...

J Med Chem 63: 8584-8607 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00988
BindingDB Entry DOI: 10.7270/Q2DZ0CW6
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50538509
PNG
(CHEMBL4636995)
Show SMILES COc1ccc(cc1OC)-c1cnn2c(N)c(-c3nccs3)c(OC3CCN(C)CC3)nc12
Show InChI InChI=1S/C23H26N6O3S/c1-28-9-6-15(7-10-28)32-22-19(23-25-8-11-33-23)20(24)29-21(27-22)16(13-26-29)14-4-5-17(30-2)18(12-14)31-3/h4-5,8,11-13,15H,6-7,9-10,24H2,1-3H3
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n/an/a 9n/an/an/an/an/an/a



The Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-...

ACS Med Chem Lett 11: 558-565 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00015
BindingDB Entry DOI: 10.7270/Q29S1VJ7
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50431914
PNG
(CHEMBL2347825)
Show SMILES CNS(=O)(=O)c1ccc(cc1)-c1ccc2c(NC(C)C)c(cnc2c1)C#N
Show InChI InChI=1S/C20H20N4O2S/c1-13(2)24-20-16(11-21)12-23-19-10-15(6-9-18(19)20)14-4-7-17(8-5-14)27(25,26)22-3/h4-10,12-13,22H,1-3H3,(H,23,24)
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n/an/a 9n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay

Bioorg Med Chem Lett 23: 1974-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.041
BindingDB Entry DOI: 10.7270/Q2FQ9XZ1
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50575347
PNG
(CHEMBL4855562)
Show SMILES CC(=O)N1CCN(CC1)[C@H]1C[C@H](C1)n1cc(-c2ccc(O)cc2)c2c(N)ncnc12 |r,wU:11.14,9.9,(30.61,-31.29,;32.11,-30.97,;33.14,-32.11,;32.59,-29.5,;31.56,-28.36,;32.03,-26.9,;33.54,-26.58,;34.57,-27.71,;34.09,-29.18,;34.01,-25.11,;33.3,-23.74,;34.67,-23.04,;35.38,-24.41,;35.14,-21.56,;34.23,-20.32,;35.13,-19.07,;34.65,-17.62,;35.68,-16.47,;35.2,-15.01,;33.69,-14.69,;33.2,-13.23,;32.66,-15.85,;33.15,-17.31,;36.59,-19.54,;37.93,-18.77,;37.92,-17.23,;39.27,-19.53,;39.27,-21.08,;37.93,-21.85,;36.6,-21.08,)|
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n/an/a 9n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of RET (658 to 1072) (unknown origin) by HTRF assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00450
BindingDB Entry DOI: 10.7270/Q23R0XP8
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50545782
PNG
(CHEMBL4637695)
Show SMILES C[C@H](c1ccc(Cl)cc1Cl)n1nc(C(=O)N(C)C)c2ncc(nc12)N1CC(C1)[C@H]1CCCN(CCO)C1 |r|
Show InChI InChI=1S/C26H33Cl2N7O2/c1-16(20-7-6-19(27)11-21(20)28)35-25-23(24(31-35)26(37)32(2)3)29-12-22(30-25)34-14-18(15-34)17-5-4-8-33(13-17)9-10-36/h6-7,11-12,16-18,36H,4-5,8-10,13-15H2,1-3H3/t16-,17+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



RAPT Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interv...

J Med Chem 63: 8584-8607 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00988
BindingDB Entry DOI: 10.7270/Q2DZ0CW6
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))		BDBM50538508
PNG
(CHEMBL4634073)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c(OC2CCN(C)CC2)nc2c(cnn2c1N)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C28H32N6O5/c1-33-13-11-20(12-14-33)39-27-24(17-5-8-19(9-6-17)31-28(35)38-4)25(29)34-26(32-27)21(16-30-34)18-7-10-22(36-2)23(15-18)37-3/h5-10,15-16,20H,11-14,29H2,1-4H3,(H,31,35)
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n/an/a 10n/an/an/an/an/an/a



The Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of FGFR1 (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-lucif...

ACS Med Chem Lett 11: 558-565 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00015
BindingDB Entry DOI: 10.7270/Q29S1VJ7
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50431906
PNG
(CHEMBL2347809)
Show SMILES Cn1cc(cn1)-c1ccc2c(N3CCC3)c(cnc2c1)C#N
Show InChI InChI=1S/C17H15N5/c1-21-11-14(10-20-21)12-3-4-15-16(7-12)19-9-13(8-18)17(15)22-5-2-6-22/h3-4,7,9-11H,2,5-6H2,1H3
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n/an/a 10n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay

Bioorg Med Chem Lett 23: 1974-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.041
BindingDB Entry DOI: 10.7270/Q2FQ9XZ1
More data for this
Ligand-Target Pair
Kinesin-1 heavy chain/Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50575343
PNG
(CHEMBL4858720)
Show SMILES Nc1ncnc2n(cc(-c3cccc(O)c3)c12)[C@@H]1C[C@H](CO)C1 |r,wU:17.19,19.22,(11.65,-9.07,;11.66,-10.61,;12.99,-11.37,;13,-12.92,;11.66,-13.69,;10.32,-12.92,;8.86,-13.4,;7.95,-12.16,;8.85,-10.91,;8.37,-9.46,;6.87,-9.15,;6.38,-7.69,;7.41,-6.53,;8.92,-6.85,;9.95,-5.7,;9.4,-8.31,;10.32,-11.38,;8.4,-14.88,;7.03,-15.58,;7.73,-16.95,;7.26,-18.42,;8.3,-19.56,;9.1,-16.25,)|
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n/an/a 11n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hr...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00450
BindingDB Entry DOI: 10.7270/Q23R0XP8
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50431911
PNG
(CHEMBL2347804)
Show SMILES CC(C)Nc1c(cnc2cc(ccc12)-c1ccc(cc1)S(=O)(=O)N1CCCC1)C#N
Show InChI InChI=1S/C23H24N4O2S/c1-16(2)26-23-19(14-24)15-25-22-13-18(7-10-21(22)23)17-5-8-20(9-6-17)30(28,29)27-11-3-4-12-27/h5-10,13,15-16H,3-4,11-12H2,1-2H3,(H,25,26)
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n/an/a 12n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay

Bioorg Med Chem Lett 23: 1974-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.041
BindingDB Entry DOI: 10.7270/Q2FQ9XZ1
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50431913
PNG
(CHEMBL2347826)
Show SMILES CC(C)Nc1c(cnc2cc(ccc12)-c1ccc(cc1)S(=O)(=O)N1CCOCC1)C#N
Show InChI InChI=1S/C23H24N4O3S/c1-16(2)26-23-19(14-24)15-25-22-13-18(5-8-21(22)23)17-3-6-20(7-4-17)31(28,29)27-9-11-30-12-10-27/h3-8,13,15-16H,9-12H2,1-2H3,(H,25,26)
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n/an/a 14n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay

Bioorg Med Chem Lett 23: 1974-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.041
BindingDB Entry DOI: 10.7270/Q2FQ9XZ1
More data for this
Ligand-Target Pair
Kinesin-1 heavy chain/Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50575351
PNG
(CHEMBL4874648)
Show SMILES COC(=O)N[C@H]1CC[C@H](CC1)n1cc(-c2ccc(Cl)c(N)c2)c2c(N)ncnc12 |r,wU:8.11,5.4,(7.07,-20.4,;8.57,-20.08,;9.05,-18.61,;10.56,-18.29,;8.02,-17.47,;8.49,-16,;7.46,-14.86,;7.94,-13.4,;9.44,-13.07,;10.48,-14.21,;10,-15.68,;9.91,-11.61,;9,-10.37,;9.9,-9.12,;9.42,-7.66,;7.91,-7.35,;7.43,-5.89,;8.45,-4.74,;7.97,-3.27,;9.96,-5.05,;10.99,-3.9,;10.44,-6.51,;11.36,-9.59,;12.7,-8.81,;12.69,-7.27,;14.03,-9.58,;14.04,-11.13,;12.7,-11.9,;11.37,-11.13,)|
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n/an/a 15n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hr...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00450
BindingDB Entry DOI: 10.7270/Q23R0XP8
More data for this
Ligand-Target Pair
Coiled-coil domain-containing protein 6


(Homo sapiens (Human))		BDBM50538516
PNG
(CHEMBL4643578)
Show SMILES COC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)-c1cnn2c(N)c(c(NC3CC(C)(C)N(C)C(C)(C)C3)nc12)-c1ccccc1
Show InChI InChI=1S/C35H44N8O3/c1-34(2)20-26(21-35(3,4)40(34)5)38-30-28(24-10-8-7-9-11-24)29(36)43-31(39-30)27(22-37-43)23-12-14-25(15-13-23)32(44)41-16-18-42(19-17-41)33(45)46-6/h7-15,22,26H,16-21,36H2,1-6H3,(H,38,39)
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n/an/a 15n/an/an/an/an/an/a



The Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CCDC6/RET (unknown origin) transfected in human LC2/ad cells assessed as reduction in cell viability incubated for 6 days by CellTiter ...

ACS Med Chem Lett 11: 558-565 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00015
BindingDB Entry DOI: 10.7270/Q29S1VJ7
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50431905
PNG
(CHEMBL2347810)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc2c(N3CCC3)c(cnc2c1)C#N
Show InChI InChI=1S/C20H17N3O2S/c1-26(24,25)17-6-3-14(4-7-17)15-5-8-18-19(11-15)22-13-16(12-21)20(18)23-9-2-10-23/h3-8,11,13H,2,9-10H2,1H3
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n/an/a 16n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay

Bioorg Med Chem Lett 23: 1974-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.041
BindingDB Entry DOI: 10.7270/Q2FQ9XZ1
More data for this
Ligand-Target Pair
Coiled-coil domain-containing protein 6


(Homo sapiens (Human))		BDBM50538515
PNG
(CHEMBL4636056)
Show SMILES [H][C@]12CN(C(=O)c3ccc(cc3)-c3cnn4c(N)c(c(NC5CC(C)(C)N(C)C(C)(C)C5)nc34)-c3ccccc3)[C@]([H])(CO1)C2 |r|
Show InChI InChI=1S/C34H41N7O2/c1-33(2)16-24(17-34(3,4)39(33)5)37-30-28(22-9-7-6-8-10-22)29(35)41-31(38-30)27(18-36-41)21-11-13-23(14-12-21)32(42)40-19-26-15-25(40)20-43-26/h6-14,18,24-26H,15-17,19-20,35H2,1-5H3,(H,37,38)/t25-,26-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



The Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of CCDC6/RET (unknown origin) transfected in human LC2/ad cells assessed as reduction in cell viability incubated for 6 days by CellTiter ...

ACS Med Chem Lett 11: 558-565 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00015
BindingDB Entry DOI: 10.7270/Q29S1VJ7
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50538508
PNG
(CHEMBL4634073)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c(OC2CCN(C)CC2)nc2c(cnn2c1N)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C28H32N6O5/c1-33-13-11-20(12-14-33)39-27-24(17-5-8-19(9-6-17)31-28(35)38-4)25(29)34-26(32-27)21(16-30-34)18-7-10-22(36-2)23(15-18)37-3/h5-10,15-16,20H,11-14,29H2,1-4H3,(H,31,35)
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n/an/a 17n/an/an/an/an/an/a



The Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of PDGFRalpha (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-...

ACS Med Chem Lett 11: 558-565 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00015
BindingDB Entry DOI: 10.7270/Q29S1VJ7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50545769
PNG
(CHEMBL4645325)
Show SMILES CC(C)C(=O)NCCN1CCC[C@@H](C1)C1CN(C1)c1cnc2c(C)nn([C@H](C)c3ccc(Cl)cc3Cl)c2n1 |r|
Show InChI InChI=1S/C28H37Cl2N7O/c1-17(2)28(38)31-9-11-35-10-5-6-20(14-35)21-15-36(16-21)25-13-32-26-18(3)34-37(27(26)33-25)19(4)23-8-7-22(29)12-24(23)30/h7-8,12-13,17,19-21H,5-6,9-11,14-16H2,1-4H3,(H,31,38)/t19-,20+/m1/s1
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n/an/a 18n/an/an/an/an/an/a



RAPT Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interv...

J Med Chem 63: 8584-8607 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00988
BindingDB Entry DOI: 10.7270/Q2DZ0CW6
More data for this
Ligand-Target Pair
Kinesin-1 heavy chain/Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50538508
PNG
(CHEMBL4634073)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c(OC2CCN(C)CC2)nc2c(cnn2c1N)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C28H32N6O5/c1-33-13-11-20(12-14-33)39-27-24(17-5-8-19(9-6-17)31-28(35)38-4)25(29)34-26(32-27)21(16-30-34)18-7-10-22(36-2)23(15-18)37-3/h5-10,15-16,20H,11-14,29H2,1-4H3,(H,31,35)
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n/an/a 19n/an/an/an/an/an/a



The Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of KIF5B-RET V804M mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs b...

ACS Med Chem Lett 11: 558-565 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00015
BindingDB Entry DOI: 10.7270/Q29S1VJ7
More data for this
Ligand-Target Pair
Kinesin-1 heavy chain/Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50575352
PNG
(CHEMBL4857808)
Show SMILES COC(=O)NC12CCC(CC1)(CC2)n1cc(-c2ccc(Cl)c(N)c2)c2c(N)ncnc12
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TBA

Assay Description
Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hr...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00450
BindingDB Entry DOI: 10.7270/Q23R0XP8
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))		BDBM50538508
PNG
(CHEMBL4634073)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c(OC2CCN(C)CC2)nc2c(cnn2c1N)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C28H32N6O5/c1-33-13-11-20(12-14-33)39-27-24(17-5-8-19(9-6-17)31-28(35)38-4)25(29)34-26(32-27)21(16-30-34)18-7-10-22(36-2)23(15-18)37-3/h5-10,15-16,20H,11-14,29H2,1-4H3,(H,31,35)
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n/an/a 20n/an/an/an/an/an/a



The Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of KIT (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-lucifer...

ACS Med Chem Lett 11: 558-565 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00015
BindingDB Entry DOI: 10.7270/Q29S1VJ7
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50431904
PNG
(CHEMBL2347811)
Show SMILES CN(C)c1c(cnc2cc(ccc12)-c1ccc(cc1)S(C)(=O)=O)C#N
Show InChI InChI=1S/C19H17N3O2S/c1-22(2)19-15(11-20)12-21-18-10-14(6-9-17(18)19)13-4-7-16(8-5-13)25(3,23)24/h4-10,12H,1-3H3
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n/an/a 20n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay

Bioorg Med Chem Lett 23: 1974-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.041
BindingDB Entry DOI: 10.7270/Q2FQ9XZ1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50545771
PNG
(CHEMBL4639600)
Show SMILES C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(nc12)N1CC(C1)[C@H]1CCCN(Cc2cnc[nH]2)C1 |r|
Show InChI InChI=1S/C26H27Cl2N9/c1-16(21-5-4-19(27)7-22(21)28)37-26-25(23(8-29)34-37)31-10-24(33-26)36-12-18(13-36)17-3-2-6-35(11-17)14-20-9-30-15-32-20/h4-5,7,9-10,15-18H,2-3,6,11-14H2,1H3,(H,30,32)/t16-,17+/m1/s1
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n/an/a 21n/an/an/an/an/an/a



RAPT Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interv...

J Med Chem 63: 8584-8607 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00988
BindingDB Entry DOI: 10.7270/Q2DZ0CW6
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50538508
PNG
(CHEMBL4634073)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c(OC2CCN(C)CC2)nc2c(cnn2c1N)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C28H32N6O5/c1-33-13-11-20(12-14-33)39-27-24(17-5-8-19(9-6-17)31-28(35)38-4)25(29)34-26(32-27)21(16-30-34)18-7-10-22(36-2)23(15-18)37-3/h5-10,15-16,20H,11-14,29H2,1-4H3,(H,31,35)
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n/an/a 22n/an/an/an/an/an/a



The Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-l...

ACS Med Chem Lett 11: 558-565 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00015
BindingDB Entry DOI: 10.7270/Q29S1VJ7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50545762
PNG
(CHEMBL4647117)
Show SMILES C[C@H](c1ccc(Cl)cc1Cl)n1nc(C)c2ncc(nc12)N1CC(C1)[C@H]1CCCN(CCCS(C)(=O)=O)C1 |r|
Show InChI InChI=1S/C26H34Cl2N6O2S/c1-17-25-26(34(31-17)18(2)22-8-7-21(27)12-23(22)28)30-24(13-29-25)33-15-20(16-33)19-6-4-9-32(14-19)10-5-11-37(3,35)36/h7-8,12-13,18-20H,4-6,9-11,14-16H2,1-3H3/t18-,19+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



RAPT Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interv...

J Med Chem 63: 8584-8607 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00988
BindingDB Entry DOI: 10.7270/Q2DZ0CW6
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM50302838
PNG
(CHEMBL572081 | N-((2S,3R)-4-(1-(3-(1H-pyrazol-1-yl...)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)-n1cccn1 |r|
Show InChI InChI=1S/C27H32F2N4O2/c1-19(34)32-25(15-20-13-22(28)17-23(29)14-20)26(35)18-30-27(9-3-2-4-10-27)21-7-5-8-24(16-21)33-12-6-11-31-33/h5-8,11-14,16-17,25-26,30,35H,2-4,9-10,15,18H2,1H3,(H,32,34)/t25-,26+/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin-D

Bioorg Med Chem Lett 20: 6231-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.102
BindingDB Entry DOI: 10.7270/Q2NZ87V9
More data for this
Ligand-Target Pair
Kinesin-1 heavy chain/Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50575353
PNG
(CHEMBL4859681)
Show SMILES COC(=O)NC12CCC(CC1)(CC2)n1cc(-c2cc(N)c(Cl)cc2F)c2c(N)ncnc12
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n/an/a 22n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hr...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00450
BindingDB Entry DOI: 10.7270/Q23R0XP8
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50545778
PNG
(CHEMBL4637143)
Show SMILES C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(nc12)N1CC(C1)[C@H]1CCCN(CCO)C1 |r|
Show InChI InChI=1S/C24H27Cl2N7O/c1-15(19-5-4-18(25)9-20(19)26)33-24-23(21(10-27)30-33)28-11-22(29-24)32-13-17(14-32)16-3-2-6-31(12-16)7-8-34/h4-5,9,11,15-17,34H,2-3,6-8,12-14H2,1H3/t15-,16+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



RAPT Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interv...

J Med Chem 63: 8584-8607 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00988
BindingDB Entry DOI: 10.7270/Q2DZ0CW6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50545770
PNG
(CHEMBL4641595)
Show SMILES COC(=O)NCCN1CCC[C@@H](C1)C1CN(C1)c1cnc2c(C)nn([C@H](C)c3ccc(Cl)cc3Cl)c2n1 |r|
Show InChI InChI=1S/C26H33Cl2N7O2/c1-16-24-25(35(32-16)17(2)21-7-6-20(27)11-22(21)28)31-23(12-30-24)34-14-19(15-34)18-5-4-9-33(13-18)10-8-29-26(36)37-3/h6-7,11-12,17-19H,4-5,8-10,13-15H2,1-3H3,(H,29,36)/t17-,18+/m1/s1
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n/an/a 23n/an/an/an/an/an/a



RAPT Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interv...

J Med Chem 63: 8584-8607 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00988
BindingDB Entry DOI: 10.7270/Q2DZ0CW6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM374633
PNG
(6-((3R,4S)-4-(Azepan-1-yl)-3-methylpiperidin-1-yl)...)
Show SMILES C[C@H](c1ccc(Cl)cc1Cl)n1nc(C)c2ncc(nc12)N1CC[C@@H]([C@H](C)C1)N1CCCCCC1 |r|
Show InChI InChI=1S/C26H34Cl2N6/c1-17-16-33(13-10-23(17)32-11-6-4-5-7-12-32)24-15-29-25-18(2)31-34(26(25)30-24)19(3)21-9-8-20(27)14-22(21)28/h8-9,14-15,17,19,23H,4-7,10-13,16H2,1-3H3/t17-,19-,23+/m1/s1
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n/an/a 23n/an/an/an/an/an/a



RAPT Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interv...

J Med Chem 62: 6190-6213 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00506
BindingDB Entry DOI: 10.7270/Q2571GCP
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50431912
PNG
(CHEMBL2347827)
Show SMILES CC(C)Nc1c(cnc2cc(ccc12)-c1cnc(C)s1)C#N
Show InChI InChI=1S/C17H16N4S/c1-10(2)21-17-13(7-18)8-20-15-6-12(4-5-14(15)17)16-9-19-11(3)22-16/h4-6,8-10H,1-3H3,(H,20,21)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay

Bioorg Med Chem Lett 23: 1974-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.041
BindingDB Entry DOI: 10.7270/Q2FQ9XZ1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50545777
PNG
(CHEMBL4634054)
Show SMILES C[C@H](c1ccc(Cl)cc1Cl)n1nc(C)c2ncc(nc12)N1CC(C1)[C@H]1CCCN(CCO)C1 |r|
Show InChI InChI=1S/C24H30Cl2N6O/c1-15-23-24(32(29-15)16(2)20-6-5-19(25)10-21(20)26)28-22(11-27-23)31-13-18(14-31)17-4-3-7-30(12-17)8-9-33/h5-6,10-11,16-18,33H,3-4,7-9,12-14H2,1-2H3/t16-,17+/m1/s1
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n/an/a 24n/an/an/an/an/an/a



RAPT Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interv...

J Med Chem 63: 8584-8607 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00988
BindingDB Entry DOI: 10.7270/Q2DZ0CW6
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM50302841
PNG
(CHEMBL571860 | N-((2S,3R)-4-(1-(3-tert-butylphenyl...)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C |r|
Show InChI InChI=1S/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin-D

Bioorg Med Chem Lett 20: 6231-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.102
BindingDB Entry DOI: 10.7270/Q2NZ87V9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50545781
PNG
(CHEMBL4633133)
Show SMILES CNC(=O)c1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(cnc12)N1CC(C1)[C@H]1CCCN(CCO)C1 |r|
Show InChI InChI=1S/C25H31Cl2N7O2/c1-15(19-6-5-18(26)10-20(19)27)34-24-22(23(31-34)25(36)28-2)29-11-21(30-24)33-13-17(14-33)16-4-3-7-32(12-16)8-9-35/h5-6,10-11,15-17,35H,3-4,7-9,12-14H2,1-2H3,(H,28,36)/t15-,16+/m1/s1
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RAPT Therapeutics

Curated by ChEMBL


Assay Description
Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interv...

J Med Chem 63: 8584-8607 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00988
BindingDB Entry DOI: 10.7270/Q2DZ0CW6
More data for this
Ligand-Target Pair
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