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Compile Data Set for Download or QSAR

Found 279 hits with Last Name = 'bader' and Initial = 'g'   
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
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50581660
PNG
(CHEMBL1714813)
Show SMILES COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1OC
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR (unknown origin)

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01949
BindingDB Entry DOI: 10.7270/Q2154MXQ
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519121
PNG
(CHEMBL4436264 | US11304929, Example 03-005)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)c(Cl)c(C)cc2n1C)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
Show InChI InChI=1S/C21H20Cl2N2O5S/c1-11-8-16-15(20(23)19(11)22)9-17(25(16)3)21(28)24-12(2)13-4-6-14(7-5-13)31(29,30)10-18(26)27/h4-9,12H,10H2,1-3H3,(H,24,28)(H,26,27)/t12-/m1/s1
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Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519122
PNG
(CHEMBL4467246 | US11304929, Example 03-009)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)cc(C)cc2n1C)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
Show InChI InChI=1S/C21H21ClN2O5S/c1-12-8-17(22)16-10-19(24(3)18(16)9-12)21(27)23-13(2)14-4-6-15(7-5-14)30(28,29)11-20(25)26/h4-10,13H,11H2,1-3H3,(H,23,27)(H,25,26)/t13-/m1/s1
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Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519130
PNG
(CHEMBL4520837 | US11304929, Example 03-006)
Show SMILES Cc1cc2n(C)c(cc2c(Cl)c1Cl)C(=O)N[C@H](CO)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
Show InChI InChI=1S/C21H20Cl2N2O6S/c1-11-7-16-14(20(23)19(11)22)8-17(25(16)2)21(29)24-15(9-26)12-3-5-13(6-4-12)32(30,31)10-18(27)28/h3-8,15,26H,9-10H2,1-2H3,(H,24,29)(H,27,28)/t15-/m1/s1
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Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519121
PNG
(CHEMBL4436264 | US11304929, Example 03-005)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)c(Cl)c(C)cc2n1C)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
Show InChI InChI=1S/C21H20Cl2N2O5S/c1-11-8-16-15(20(23)19(11)22)9-17(25(16)3)21(28)24-12(2)13-4-6-14(7-5-13)31(29,30)10-18(26)27/h4-9,12H,10H2,1-3H3,(H,24,28)(H,26,27)/t12-/m1/s1
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Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519122
PNG
(CHEMBL4467246 | US11304929, Example 03-009)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)cc(C)cc2n1C)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
Show InChI InChI=1S/C21H21ClN2O5S/c1-12-8-17(22)16-10-19(24(3)18(16)9-12)21(27)23-13(2)14-4-6-15(7-5-14)30(28,29)11-20(25)26/h4-10,13H,11H2,1-3H3,(H,23,27)(H,25,26)/t13-/m1/s1
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Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))		BDBM50183567
PNG
(CHEMBL3823177)
Show SMILES COc1cc(cc(OC)c1CN1CC(N)C1)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1S/C19H25N3O3/c1-12-5-14(8-21(2)19(12)23)13-6-17(24-3)16(18(7-13)25-4)11-22-9-15(20)10-22/h5-8,15H,9-11,20H2,1-4H3
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Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged BRD9 isoform 1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by Al...

J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519137
PNG
(CHEMBL4539932)
Show SMILES CC(=O)NS(=O)(=O)N1CCC(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)C(CC(O)=O)C1
Show InChI InChI=1S/C19H22Cl2N4O6S/c1-10(26)23-32(30,31)25-6-5-14(11(9-25)7-17(27)28)22-19(29)16-8-12-15(24(16)2)4-3-13(20)18(12)21/h3-4,8,11,14H,5-7,9H2,1-2H3,(H,22,29)(H,23,26)(H,27,28)
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Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged PHGDH (unknown origin) expressed in Escherichia coli BL21 assessed as effect on NADH fluorescence incubated for 60 mins usi...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50505841
PNG
(CHEMBL4532034 | US11174245, # I-018)
Show SMILES COc1ccncc1-c1cc(ccn1)C(=O)\N=c1/[nH]c2ccccc2n1CC(C)(C)O
Show InChI InChI=1S/C23H23N5O3/c1-23(2,30)14-28-19-7-5-4-6-17(19)26-22(28)27-21(29)15-8-11-25-18(12-15)16-13-24-10-9-20(16)31-3/h4-13,30H,14H2,1-3H3,(H,26,27,29)
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Boehringer Ingelheim RCV GmbH & Co KG

Curated by ChEMBL


Assay Description
Inhibition of GST-fusion tagged EGFR L858R/T790M/C797S triple mutant (unknown origin) (696 to 1022 residues) expressed in insect cells assessed as de...

J Med Chem 62: 10272-10293 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01169
BindingDB Entry DOI: 10.7270/Q2XD14ZQ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 3


(Homo sapiens (Human))		BDBM50279080
PNG
((Z)-3-[(4-{Methyl-[2-(4-methylpiperazin-1-yl)acety...)
Show SMILES COC(=O)c1ccc2C(C(=Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1 |w:10.10|
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,28H,15-18,20H2,1-3H3,(H,33,38)
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n/an/a 13n/an/an/an/an/an/a



Boehringer Ingelheim Austria GmbH

Curated by ChEMBL


Assay Description
Inhibition of human VEGFR3

Cancer Res 68: 4774-82 (2008)


Article DOI: 10.1158/0008-5472.CAN-07-6307
BindingDB Entry DOI: 10.7270/Q26M3715
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Mus musculus)		BDBM50279080
PNG
((Z)-3-[(4-{Methyl-[2-(4-methylpiperazin-1-yl)acety...)
Show SMILES COC(=O)c1ccc2C(C(=Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1 |w:10.10|
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,28H,15-18,20H2,1-3H3,(H,33,38)
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Boehringer Ingelheim Austria GmbH

Curated by ChEMBL


Assay Description
Inhibition of mouse GST-fused VEGFR2 expressed in Sf9 insect cells after 20 mins by scintillation counting

Cancer Res 68: 4774-82 (2008)


Article DOI: 10.1158/0008-5472.CAN-07-6307
BindingDB Entry DOI: 10.7270/Q26M3715
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519120
PNG
(CHEMBL4438014)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)c(Cl)c(C)cc2n1C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C20H18Cl2N2O3/c1-10-8-15-14(18(22)17(10)21)9-16(24(15)3)19(25)23-11(2)12-4-6-13(7-5-12)20(26)27/h4-9,11H,1-3H3,(H,23,25)(H,26,27)/t11-/m1/s1
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Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))		BDBM50279080
PNG
((Z)-3-[(4-{Methyl-[2-(4-methylpiperazin-1-yl)acety...)
Show SMILES COC(=O)c1ccc2C(C(=Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1 |w:10.10|
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,28H,15-18,20H2,1-3H3,(H,33,38)
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Boehringer Ingelheim Austria GmbH

Curated by ChEMBL


Assay Description
Inhibition of human Lck

Cancer Res 68: 4774-82 (2008)


Article DOI: 10.1158/0008-5472.CAN-07-6307
BindingDB Entry DOI: 10.7270/Q26M3715
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM134019
PNG
(US8846689, 21)
Show SMILES COc1cc(ccc1Nc1ncc(c(Oc2cccc3CCC(=O)c23)n1)C(F)(F)F)C(=O)NC1CCN(C)CC1
Show InChI InChI=1S/C28H28F3N5O4/c1-36-12-10-18(11-13-36)33-25(38)17-6-8-20(23(14-17)39-2)34-27-32-15-19(28(29,30)31)26(35-27)40-22-5-3-4-16-7-9-21(37)24(16)22/h3-6,8,14-15,18H,7,9-13H2,1-2H3,(H,33,38)(H,32,34,35)
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TBA

Assay Description
Inhibition of human PTK2 (411-689 residues) expressed in Hi-5 cells

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01826
BindingDB Entry DOI: 10.7270/Q2MK6HH8
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM134019
PNG
(US8846689, 21)
Show SMILES COc1cc(ccc1Nc1ncc(c(Oc2cccc3CCC(=O)c23)n1)C(F)(F)F)C(=O)NC1CCN(C)CC1
Show InChI InChI=1S/C28H28F3N5O4/c1-36-12-10-18(11-13-36)33-25(38)17-6-8-20(23(14-17)39-2)34-27-32-15-19(28(29,30)31)26(35-27)40-22-5-3-4-16-7-9-21(37)24(16)22/h3-6,8,14-15,18H,7,9-13H2,1-2H3,(H,33,38)(H,32,34,35)
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TBA

Assay Description
Inhibition of human PTK2 (411-689 residues) expressed in Hi-5 cells

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01826
BindingDB Entry DOI: 10.7270/Q2MK6HH8
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50548325
PNG
(CHEMBL4781145)
Show SMILES COc1cc(ccc1Nc1ncc(c(Oc2cccc3CCC(=O)c23)n1)C(F)(F)F)C(=O)NCCOCCOCCOCCC(=O)Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
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TBA

Assay Description
Inhibition of human PTK2 (411-689 residues) expressed in Hi-5 cells

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01826
BindingDB Entry DOI: 10.7270/Q2MK6HH8
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50548325
PNG
(CHEMBL4781145)
Show SMILES COc1cc(ccc1Nc1ncc(c(Oc2cccc3CCC(=O)c23)n1)C(F)(F)F)C(=O)NCCOCCOCCOCCC(=O)Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
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TBA

Assay Description
Inhibition of human PTK2 (411-689 residues) expressed in Hi-5 cells

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01826
BindingDB Entry DOI: 10.7270/Q2MK6HH8
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50548324
PNG
(CHEMBL4778548)
Show SMILES COc1cc(ccc1Nc1ncc(c(Oc2cccc3CCC(=O)c23)n1)C(F)(F)F)C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(cc1)-c1scnc1C)C(C)(C)C |r|
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TBA

Assay Description
Inhibition of human PTK2 (411-689 residues) expressed in Hi-5 cells

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01826
BindingDB Entry DOI: 10.7270/Q2MK6HH8
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))		BDBM50183448
PNG
(CHEMBL3823478 | US11773085, Compound B2)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
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Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged BRD9 isoform 1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by Al...

J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50548324
PNG
(CHEMBL4778548)
Show SMILES COc1cc(ccc1Nc1ncc(c(Oc2cccc3CCC(=O)c23)n1)C(F)(F)F)C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(cc1)-c1scnc1C)C(C)(C)C |r|
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n/an/a 20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PTK2 (411-689 residues) expressed in Hi-5 cells

Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01826
BindingDB Entry DOI: 10.7270/Q2MK6HH8
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50279080
PNG
((Z)-3-[(4-{Methyl-[2-(4-methylpiperazin-1-yl)acety...)
Show SMILES COC(=O)c1ccc2C(C(=Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1 |w:10.10|
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,28H,15-18,20H2,1-3H3,(H,33,38)
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n/an/a 21n/an/an/an/an/an/a



Boehringer Ingelheim Austria GmbH

Curated by ChEMBL


Assay Description
Inhibition of human GST-fused VEGFR2 expressed in Sf9 insect cells after 20 mins by scintillation counting

Cancer Res 68: 4774-82 (2008)


Article DOI: 10.1158/0008-5472.CAN-07-6307
BindingDB Entry DOI: 10.7270/Q26M3715
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bromodomain-containing protein 9


(Homo sapiens (Human))		BDBM50183568
PNG
(CHEMBL3823369)
Show SMILES COc1cc(cc(OC)c1CN1CC(O)C1)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1S/C19H24N2O4/c1-12-5-14(8-20(2)19(12)23)13-6-17(24-3)16(18(7-13)25-4)11-21-9-15(22)10-21/h5-8,15,22H,9-11H2,1-4H3
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n/an/a 21n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged BRD9 isoform 1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by Al...

J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519114
PNG
(CHEMBL4458393 | US11304929, Example 04-001)
Show SMILES C[C@@H](NC(=O)c1cc(nn1C)-c1ccccc1)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
Show InChI InChI=1S/C21H21N3O5S/c1-14(15-8-10-17(11-9-15)30(28,29)13-20(25)26)22-21(27)19-12-18(23-24(19)2)16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,22,27)(H,25,26)/t14-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50279080
PNG
((Z)-3-[(4-{Methyl-[2-(4-methylpiperazin-1-yl)acety...)
Show SMILES COC(=O)c1ccc2C(C(=Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1 |w:10.10|
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,28H,15-18,20H2,1-3H3,(H,33,38)
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n/an/a 26n/an/an/an/an/an/a



Boehringer Ingelheim Austria GmbH

Curated by ChEMBL


Assay Description
Inhibition of human Flt3

Cancer Res 68: 4774-82 (2008)


Article DOI: 10.1158/0008-5472.CAN-07-6307
BindingDB Entry DOI: 10.7270/Q26M3715
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519150
PNG
(CHEMBL4594097)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)cc(C)cc2n1C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C20H19ClN2O3/c1-11-8-16(21)15-10-18(23(3)17(15)9-11)19(24)22-12(2)13-4-6-14(7-5-13)20(25)26/h4-10,12H,1-3H3,(H,22,24)(H,25,26)/t12-/m1/s1
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n/an/a 28n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519093
PNG
(CHEMBL4522467)
Show SMILES C[C@@H](NC(=O)c1cc2c(cc(C)c3ccccc23)n1C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C24H22N2O3/c1-14-12-21-20(19-7-5-4-6-18(14)19)13-22(26(21)3)23(27)25-15(2)16-8-10-17(11-9-16)24(28)29/h4-13,15H,1-3H3,(H,25,27)(H,28,29)/t15-/m1/s1
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Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519131
PNG
(CHEMBL4518579 | US11304929, Example 01-002)
Show SMILES CCOC(=O)CS(=O)(=O)c1ccc(cc1)[C@@H](CO)NC(=O)c1cc2c(Cl)c(Cl)c(C)cc2n1C |r|
Show InChI InChI=1S/C23H24Cl2N2O6S/c1-4-33-20(29)12-34(31,32)15-7-5-14(6-8-15)17(11-28)26-23(30)19-10-16-18(27(19)3)9-13(2)21(24)22(16)25/h5-10,17,28H,4,11-12H2,1-3H3,(H,26,30)/t17-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C]-serine incubated for 1 hr using [13C]glucose as substrate by LC-MS/MS an...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519090
PNG
(CHEMBL4469992)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C19H16Cl2N2O3/c1-10(11-3-5-12(6-4-11)19(25)26)22-18(24)16-9-13-15(23(16)2)8-7-14(20)17(13)21/h3-10H,1-2H3,(H,22,24)(H,25,26)/t10-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519118
PNG
(CHEMBL4473052)
Show SMILES CCc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(cc3)C(O)=O)n(C)c2c1 |r|
Show InChI InChI=1S/C21H21ClN2O3/c1-4-13-9-17(22)16-11-19(24(3)18(16)10-13)20(25)23-12(2)14-5-7-15(8-6-14)21(26)27/h5-12H,4H2,1-3H3,(H,23,25)(H,26,27)/t12-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))		BDBM50183561
PNG
(CHEMBL3824146)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2ccccc12
Show InChI InChI=1S/C21H24N2O3/c1-22(2)12-18-19(25-4)10-14(11-20(18)26-5)17-13-23(3)21(24)16-9-7-6-8-15(16)17/h6-11,13H,12H2,1-5H3
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n/an/a 30n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged BRD9 isoform 1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by Al...

J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))		BDBM50279080
PNG
((Z)-3-[(4-{Methyl-[2-(4-methylpiperazin-1-yl)acety...)
Show SMILES COC(=O)c1ccc2C(C(=Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1 |w:10.10|
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,28H,15-18,20H2,1-3H3,(H,33,38)
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n/an/a 34n/an/an/an/an/an/a



Boehringer Ingelheim Austria GmbH

Curated by ChEMBL


Assay Description
Inhibition of human VEGFR1

Cancer Res 68: 4774-82 (2008)


Article DOI: 10.1158/0008-5472.CAN-07-6307
BindingDB Entry DOI: 10.7270/Q26M3715
More data for this
Ligand-Target Pair
Son of sevenless homolog 1


(Homo sapiens (Human))		BDBM50581659
PNG
(CHEMBL4519023 | US20230339952, Comparative Compoun...)
Show SMILES COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(c3)C(F)(F)F)c2cc1O[C@H]1CCOC1 |r|
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n/an/a 36n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of SOS1-mediated proliferation of human DLD-1 cells assessed as proliferation incubated for 5 to 14 days by AlamarBlue based 3D proliferat...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01949
BindingDB Entry DOI: 10.7270/Q2154MXQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Fibroblast growth factor receptor 2


(Homo sapiens (Human))		BDBM50279080
PNG
((Z)-3-[(4-{Methyl-[2-(4-methylpiperazin-1-yl)acety...)
Show SMILES COC(=O)c1ccc2C(C(=Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1 |w:10.10|
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,28H,15-18,20H2,1-3H3,(H,33,38)
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n/an/a 37n/an/an/an/an/an/a



Boehringer Ingelheim Austria GmbH

Curated by ChEMBL


Assay Description
Inhibition of human FGFR2

Cancer Res 68: 4774-82 (2008)


Article DOI: 10.1158/0008-5472.CAN-07-6307
BindingDB Entry DOI: 10.7270/Q26M3715
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))		BDBM50183453
PNG
(CHEMBL3824312)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c2cncnc12
Show InChI InChI=1S/C19H22N4O3/c1-22(2)9-15-16(25-4)6-12(7-17(15)26-5)14-10-23(3)19(24)13-8-20-11-21-18(13)14/h6-8,10-11H,9H2,1-5H3
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n/an/a 37n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged BRD9 isoform 1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by Al...

J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))		BDBM50183562
PNG
(CHEMBL3823599)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c(C)c1C
Show InChI InChI=1S/C19H26N2O3/c1-12-13(2)19(22)21(5)11-15(12)14-8-17(23-6)16(10-20(3)4)18(9-14)24-7/h8-9,11H,10H2,1-7H3
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n/an/a 37n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged BRD9 isoform 1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by Al...

J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 7


(Homo sapiens (Human))		BDBM50183562
PNG
(CHEMBL3823599)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cn(C)c(=O)c(C)c1C
Show InChI InChI=1S/C19H26N2O3/c1-12-13(2)19(22)21(5)11-15(12)14-8-17(23-6)16(10-20(3)4)18(9-14)24-7/h8-9,11H,10H2,1-7H3
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Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged BRD7 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen ...

J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519117
PNG
(CHEMBL4474620)
Show SMILES C[C@@H](NC(=O)c1cc2cc(Cl)c(C)cc2n1C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C20H19ClN2O3/c1-11-8-17-15(9-16(11)21)10-18(23(17)3)19(24)22-12(2)13-4-6-14(7-5-13)20(25)26/h4-10,12H,1-3H3,(H,22,24)(H,25,26)/t12-/m1/s1
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Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))		BDBM50183564
PNG
(CHEMBL3822990)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cc(C)c(=O)n(C)c1
Show InChI InChI=1S/C18H24N2O3/c1-12-7-14(10-20(4)18(12)21)13-8-16(22-5)15(11-19(2)3)17(9-13)23-6/h7-10H,11H2,1-6H3
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Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged BRD9 isoform 1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by Al...

J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))		BDBM50183563
PNG
(CHEMBL3823697)
Show SMILES COc1cc(cc(OC)c1CN(C)C)-c1cc(C)c(=O)n(C)c1C
Show InChI InChI=1S/C19H26N2O3/c1-12-8-15(13(2)21(5)19(12)22)14-9-17(23-6)16(11-20(3)4)18(10-14)24-7/h8-10H,11H2,1-7H3
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n/an/a 57n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged BRD9 isoform 1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by Al...

J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519116
PNG
(CHEMBL4457646)
Show SMILES C[C@@H](NC(=O)c1cc2c(ccc3ccccc23)n1C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C23H20N2O3/c1-14(15-7-9-17(10-8-15)23(27)28)24-22(26)21-13-19-18-6-4-3-5-16(18)11-12-20(19)25(21)2/h3-14H,1-2H3,(H,24,26)(H,27,28)/t14-/m1/s1
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n/an/a 58n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50279080
PNG
((Z)-3-[(4-{Methyl-[2-(4-methylpiperazin-1-yl)acety...)
Show SMILES COC(=O)c1ccc2C(C(=Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1 |w:10.10|
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,28H,15-18,20H2,1-3H3,(H,33,38)
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n/an/a 59n/an/an/an/an/an/a



Boehringer Ingelheim Austria GmbH

Curated by ChEMBL


Assay Description
Inhibition of human PDGFRalpha

Cancer Res 68: 4774-82 (2008)


Article DOI: 10.1158/0008-5472.CAN-07-6307
BindingDB Entry DOI: 10.7270/Q26M3715
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519129
PNG
(CHEMBL4560125)
Show SMILES C[C@@H](NC(=O)c1cc2cc(Cl)c(Br)cc2n1C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C19H16BrClN2O3/c1-10(11-3-5-12(6-4-11)19(25)26)22-18(24)17-8-13-7-15(21)14(20)9-16(13)23(17)2/h3-10H,1-2H3,(H,22,24)(H,25,26)/t10-/m1/s1
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n/an/a 61n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50279080
PNG
((Z)-3-[(4-{Methyl-[2-(4-methylpiperazin-1-yl)acety...)
Show SMILES COC(=O)c1ccc2C(C(=Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1 |w:10.10|
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,28H,15-18,20H2,1-3H3,(H,33,38)
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n/an/a 65n/an/an/an/an/an/a



Boehringer Ingelheim Austria GmbH

Curated by ChEMBL


Assay Description
Inhibition of human PDGFRbeta

Cancer Res 68: 4774-82 (2008)


Article DOI: 10.1158/0008-5472.CAN-07-6307
BindingDB Entry DOI: 10.7270/Q26M3715
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))		BDBM50279080
PNG
((Z)-3-[(4-{Methyl-[2-(4-methylpiperazin-1-yl)acety...)
Show SMILES COC(=O)c1ccc2C(C(=Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1 |w:10.10|
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,28H,15-18,20H2,1-3H3,(H,33,38)
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n/an/a 69n/an/an/an/an/an/a



Boehringer Ingelheim Austria GmbH

Curated by ChEMBL


Assay Description
Inhibition of human FGFR1

Cancer Res 68: 4774-82 (2008)


Article DOI: 10.1158/0008-5472.CAN-07-6307
BindingDB Entry DOI: 10.7270/Q26M3715
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519136
PNG
(CHEMBL4565713)
Show SMILES CC(NC(=O)c1cc(nn1C)-c1ccccc1)c1ccc(cc1)S(=O)(=O)NC(C)=O
Show InChI InChI=1S/C21H22N4O4S/c1-14(16-9-11-18(12-10-16)30(28,29)24-15(2)26)22-21(27)20-13-19(23-25(20)3)17-7-5-4-6-8-17/h4-14H,1-3H3,(H,22,27)(H,24,26)
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n/an/a 70n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519092
PNG
(CHEMBL4437057)
Show SMILES COc1cc(Cl)cc2cc(C(=O)N[C@H](C)c3ccc(cc3)C(O)=O)n(C)c12 |r|
Show InChI InChI=1S/C20H19ClN2O4/c1-11(12-4-6-13(7-5-12)20(25)26)22-19(24)16-9-14-8-15(21)10-17(27-3)18(14)23(16)2/h4-11H,1-3H3,(H,22,24)(H,25,26)/t11-/m1/s1
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n/an/a 72n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))		BDBM50183449
PNG
(CHEMBL3823101 | US11773085, Compound B23)
Show SMILES COc1cc(c(OC)cc1CN(C)C)-c1cn(C)c(=O)c2cnccc12
Show InChI InChI=1S/C20H23N3O3/c1-22(2)11-13-8-19(26-5)15(9-18(13)25-4)17-12-23(3)20(24)16-10-21-7-6-14(16)17/h6-10,12H,11H2,1-5H3
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n/an/a 75n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged BRD9 isoform 1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by Al...

J Med Chem 59: 4462-75 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01865
BindingDB Entry DOI: 10.7270/Q27H1MJZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519119
PNG
(CHEMBL4444192)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)cc(cc2n1C)C(F)F)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C20H17ClF2N2O3/c1-10(11-3-5-12(6-4-11)20(27)28)24-19(26)17-9-14-15(21)7-13(18(22)23)8-16(14)25(17)2/h3-10,18H,1-2H3,(H,24,26)(H,27,28)/t10-/m1/s1
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n/an/a 81n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Mus musculus)		BDBM50029668
PNG
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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n/an/a 81n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co KG

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR in mouse BAF3 cells assessed as reduction in cell proliferation incubated for 72 hrs by Celltiter-Glo luminescent cell v...

J Med Chem 62: 10272-10293 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01169
BindingDB Entry DOI: 10.7270/Q2XD14ZQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519120
PNG
(CHEMBL4438014)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)c(Cl)c(C)cc2n1C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C20H18Cl2N2O3/c1-10-8-15-14(18(22)17(10)21)9-16(24(15)3)19(25)23-11(2)12-4-6-13(7-5-12)20(26)27/h4-9,11H,1-3H3,(H,23,25)(H,26,27)/t11-/m1/s1
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n/an/a 95n/an/an/an/an/an/a



Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
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