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Compile Data Set for Download or QSAR

Found 112 hits with Last Name = 'zientek' and Initial = 'm'   
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))
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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0.110n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50428107
PNG
(CHEMBL2331664 | PF-04979064 | US8791131, 257)
Show SMILES C[C@H](O)C(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2ccc(C)nc2)n(C)c1=O |r|
Show InChI InChI=1S/C24H26N6O3/c1-14-4-5-16(12-25-14)18-6-7-19-21(27-18)22-20(13-26-19)28(3)24(33)30(22)17-8-10-29(11-9-17)23(32)15(2)31/h4-7,12-13,15,17,31H,8-11H2,1-3H3/t15-/m0/s1
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0.111n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50428107
PNG
(CHEMBL2331664 | PF-04979064 | US8791131, 257)
Show SMILES C[C@H](O)C(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2ccc(C)nc2)n(C)c1=O |r|
Show InChI InChI=1S/C24H26N6O3/c1-14-4-5-16(12-25-14)18-6-7-19-21(27-18)22-20(13-26-19)28(3)24(33)30(22)17-8-10-29(11-9-17)23(32)15(2)31/h4-7,12-13,15,17,31H,8-11H2,1-3H3/t15-/m0/s1
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0.122n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50428107
PNG
(CHEMBL2331664 | PF-04979064 | US8791131, 257)
Show SMILES C[C@H](O)C(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2ccc(C)nc2)n(C)c1=O |r|
Show InChI InChI=1S/C24H26N6O3/c1-14-4-5-16(12-25-14)18-6-7-19-21(27-18)22-20(13-26-19)28(3)24(33)30(22)17-8-10-29(11-9-17)23(32)15(2)31/h4-7,12-13,15,17,31H,8-11H2,1-3H3/t15-/m0/s1
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0.130n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50428109
PNG
(CHEMBL2331668 | US8791131, 259)
Show SMILES CC(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2cnc3[nH]ncc3c2)n(C)c1=O
Show InChI InChI=1S/C23H22N8O2/c1-13(32)30-7-5-16(6-8-30)31-21-19(29(2)23(31)33)12-24-18-4-3-17(27-20(18)21)14-9-15-11-26-28-22(15)25-10-14/h3-4,9-12,16H,5-8H2,1-2H3,(H,25,26,28)
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0.191n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428109
PNG
(CHEMBL2331668 | US8791131, 259)
Show SMILES CC(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2cnc3[nH]ncc3c2)n(C)c1=O
Show InChI InChI=1S/C23H22N8O2/c1-13(32)30-7-5-16(6-8-30)31-21-19(29(2)23(31)33)12-24-18-4-3-17(27-20(18)21)14-9-15-11-26-28-22(15)25-10-14/h3-4,9-12,16H,5-8H2,1-2H3,(H,25,26,28)
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0.243n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin)


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50428107
PNG
(CHEMBL2331664 | PF-04979064 | US8791131, 257)
Show SMILES C[C@H](O)C(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2ccc(C)nc2)n(C)c1=O |r|
Show InChI InChI=1S/C24H26N6O3/c1-14-4-5-16(12-25-14)18-6-7-19-21(27-18)22-20(13-26-19)28(3)24(33)30(22)17-8-10-29(11-9-17)23(32)15(2)31/h4-7,12-13,15,17,31H,8-11H2,1-3H3/t15-/m0/s1
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0.299n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428111
PNG
(CHEMBL2331666 | US8791131, 153)
Show SMILES COCC(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2ccc(C)nc2)n(C)c1=O
Show InChI InChI=1S/C24H26N6O3/c1-15-4-5-16(12-25-15)18-6-7-19-22(27-18)23-20(13-26-19)28(2)24(32)30(23)17-8-10-29(11-9-17)21(31)14-33-3/h4-7,12-13,17H,8-11,14H2,1-3H3
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0.377n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin)


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50428108
PNG
(CHEMBL2331669 | US8791131, 255)
Show SMILES C[C@H](O)C(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2cccc3[nH]ncc23)n(C)c1=O |r|
Show InChI InChI=1S/C25H25N7O3/c1-14(33)24(34)31-10-8-15(9-11-31)32-23-21(30(2)25(32)35)13-26-20-7-6-18(28-22(20)23)16-4-3-5-19-17(16)12-27-29-19/h3-7,12-15,33H,8-11H2,1-2H3,(H,27,29)/t14-/m0/s1
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0.395n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50428113
PNG
(CHEMBL2331663 | US8791131, 172)
Show SMILES Cc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCN(CC4)C(=O)CO)c3c2n1
Show InChI InChI=1S/C23H24N6O3/c1-14-3-4-15(11-24-14)17-5-6-18-21(26-17)22-19(12-25-18)27(2)23(32)29(22)16-7-9-28(10-8-16)20(31)13-30/h3-6,11-12,16,30H,7-10,13H2,1-2H3
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0.532n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50428115
PNG
(CHEMBL2331661 | US8791131, 136)
Show SMILES COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCN(CC4)C(C)=O)c3c2n1
Show InChI InChI=1S/C23H24N6O3/c1-14(30)28-10-8-16(9-11-28)29-22-19(27(2)23(29)31)13-24-18-6-5-17(26-21(18)22)15-4-7-20(32-3)25-12-15/h4-7,12-13,16H,8-11H2,1-3H3
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0.542n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50428110
PNG
(CHEMBL2331667 | US8791131, 254)
Show SMILES CC(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2cccc3[nH]ncc23)n(C)c1=O
Show InChI InChI=1S/C24H23N7O2/c1-14(32)30-10-8-15(9-11-30)31-23-21(29(2)24(31)33)13-25-20-7-6-18(27-22(20)23)16-4-3-5-19-17(16)12-26-28-19/h3-7,12-13,15H,8-11H2,1-2H3,(H,26,28)
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0.584n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428113
PNG
(CHEMBL2331663 | US8791131, 172)
Show SMILES Cc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCN(CC4)C(=O)CO)c3c2n1
Show InChI InChI=1S/C23H24N6O3/c1-14-3-4-15(11-24-14)17-5-6-18-21(26-17)22-19(12-25-18)27(2)23(32)29(22)16-7-9-28(10-8-16)20(31)13-30/h3-6,11-12,16,30H,7-10,13H2,1-2H3
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0.842n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin)


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50428111
PNG
(CHEMBL2331666 | US8791131, 153)
Show SMILES COCC(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2ccc(C)nc2)n(C)c1=O
Show InChI InChI=1S/C24H26N6O3/c1-15-4-5-16(12-25-15)18-6-7-19-22(27-18)23-20(13-26-19)28(2)24(32)30(23)17-8-10-29(11-9-17)21(31)14-33-3/h4-7,12-13,17H,8-11,14H2,1-3H3
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0.922n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428107
PNG
(CHEMBL2331664 | PF-04979064 | US8791131, 257)
Show SMILES C[C@H](O)C(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2ccc(C)nc2)n(C)c1=O |r|
Show InChI InChI=1S/C24H26N6O3/c1-14-4-5-16(12-25-14)18-6-7-19-21(27-18)22-20(13-26-19)28(3)24(33)30(22)17-8-10-29(11-9-17)23(32)15(2)31/h4-7,12-13,15,17,31H,8-11H2,1-3H3/t15-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin)


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50428117
PNG
(CHEMBL2331657)
Show SMILES COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(-c4ccc(cc4)C(C)(C)C#N)c3c2n1
Show InChI InChI=1S/C26H22N6O2/c1-26(2,15-27)17-6-8-18(9-7-17)32-24-21(31(3)25(32)33)14-28-20-11-10-19(30-23(20)24)16-5-12-22(34-4)29-13-16/h5-14H,1-4H3
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1.40n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428110
PNG
(CHEMBL2331667 | US8791131, 254)
Show SMILES CC(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2cccc3[nH]ncc23)n(C)c1=O
Show InChI InChI=1S/C24H23N7O2/c1-14(32)30-10-8-15(9-11-30)31-23-21(29(2)24(31)33)13-25-20-7-6-18(27-22(20)23)16-4-3-5-19-17(16)12-26-28-19/h3-7,12-13,15H,8-11H2,1-2H3,(H,26,28)
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1.60n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin)


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159358
PNG
(CHEMBL3787386)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCC#C)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C20H14ClFN4O2/c1-3-7-28-18-10-16-13(9-17(18)26-19(27)4-2)20(24-11-23-16)25-12-5-6-15(22)14(21)8-12/h1,4-6,8-11H,2,7H2,(H,26,27)(H,23,24,25)
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2n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50428114
PNG
(CHEMBL2331662 | US8791131, 173)
Show SMILES CC(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2ccc(C)nc2)n(C)c1=O
Show InChI InChI=1S/C23H24N6O2/c1-14-4-5-16(12-24-14)18-6-7-19-21(26-18)22-20(13-25-19)27(3)23(31)29(22)17-8-10-28(11-9-17)15(2)30/h4-7,12-13,17H,8-11H2,1-3H3
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2n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428118
PNG
(CHEMBL2331659 | US8791131, 134)
Show SMILES COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n([C@H]4CC[C@H](O)CC4)c3c2n1 |r,wU:20.20,wD:23.24,(32.03,-7.87,;33.36,-7.1,;34.69,-7.87,;34.69,-9.41,;36.03,-10.18,;37.36,-9.41,;37.36,-7.86,;36.02,-7.1,;38.7,-10.18,;38.69,-11.72,;40.02,-12.49,;41.35,-11.71,;42.69,-12.48,;44.03,-11.7,;44.01,-10.15,;45.14,-9.12,;46.65,-9.43,;44.51,-7.72,;45.28,-6.39,;42.99,-7.89,;42.18,-6.59,;40.64,-6.65,;39.83,-5.35,;40.55,-3.98,;39.73,-2.68,;42.09,-3.93,;42.9,-5.23,;42.68,-9.39,;41.35,-10.17,;40.02,-9.41,)|
Show InChI InChI=1S/C22H23N5O3/c1-26-18-12-23-17-9-8-16(13-3-10-19(30-2)24-11-13)25-20(17)21(18)27(22(26)29)14-4-6-15(28)7-5-14/h3,8-12,14-15,28H,4-7H2,1-2H3/t14-,15-
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2n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin)


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159347
PNG
(CHEMBL3787662 | US9586965, Cpd 1)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nc(Oc3cccc(NC(=O)C=C)c3)c3cc[nH]c3n2)cc1
Show InChI InChI=1S/C26H27N7O2/c1-3-23(34)28-19-5-4-6-21(17-19)35-25-22-11-12-27-24(22)30-26(31-25)29-18-7-9-20(10-8-18)33-15-13-32(2)14-16-33/h3-12,17H,1,13-16H2,2H3,(H,28,34)(H2,27,29,30,31)
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2n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428115
PNG
(CHEMBL2331661 | US8791131, 136)
Show SMILES COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCN(CC4)C(C)=O)c3c2n1
Show InChI InChI=1S/C23H24N6O3/c1-14(30)28-10-8-16(9-11-28)29-22-19(27(2)23(29)31)13-24-18-6-5-17(26-21(18)22)15-4-7-20(32-3)25-12-15/h4-7,12-13,16H,8-11H2,1-3H3
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2.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin)


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428114
PNG
(CHEMBL2331662 | US8791131, 173)
Show SMILES CC(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2ccc(C)nc2)n(C)c1=O
Show InChI InChI=1S/C23H24N6O2/c1-14-4-5-16(12-24-14)18-6-7-19-21(26-18)22-20(13-25-19)27(3)23(31)29(22)17-8-10-28(11-9-17)15(2)30/h4-7,12-13,17H,8-11H2,1-3H3
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2.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin)


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428108
PNG
(CHEMBL2331669 | US8791131, 255)
Show SMILES C[C@H](O)C(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2cccc3[nH]ncc23)n(C)c1=O |r|
Show InChI InChI=1S/C25H25N7O3/c1-14(33)24(34)31-10-8-15(9-11-31)32-23-21(30(2)25(32)35)13-26-20-7-6-18(28-22(20)23)16-4-3-5-19-17(16)12-27-29-19/h3-7,12-15,33H,8-11H2,1-2H3,(H,27,29)/t14-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin)


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159353
PNG
(CHEMBL3787220)
Show SMILES Cn1cc(Nc2nc(OC[C@H]3CN(C[C@@H]3F)C(=O)C=C)c3c(Cl)c[nH]c3n2)cn1 |r|
Show InChI InChI=1/C18H19ClFN7O2/c1-3-14(28)27-6-10(13(20)8-27)9-29-17-15-12(19)5-21-16(15)24-18(25-17)23-11-4-22-26(2)7-11/h3-5,7,10,13H,1,6,8-9H2,2H3,(H2,21,23,24,25)/t10-,13+/s2
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3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159352
PNG
(CHEMBL3786802)
Show SMILES Cn1cc(Nc2nc(OC[C@H]3CN(C[C@@H]3C(F)(F)F)C(=O)C=C)c3c(Cl)c[nH]c3n2)cn1 |r|
Show InChI InChI=1/C19H19ClF3N7O2/c1-3-14(31)30-6-10(12(8-30)19(21,22)23)9-32-17-15-13(20)5-24-16(15)27-18(28-17)26-11-4-25-29(2)7-11/h3-5,7,10,12H,1,6,8-9H2,2H3,(H2,24,26,27,28)/t10-,12+/s2
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3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159349
PNG
(CHEMBL3786962)
Show SMILES Cn1cc(Nc2nc(Oc3cccc(NC(=O)C=C)c3)c3cc[nH]c3n2)cn1
Show InChI InChI=1S/C19H17N7O2/c1-3-16(27)22-12-5-4-6-14(9-12)28-18-15-7-8-20-17(15)24-19(25-18)23-13-10-21-26(2)11-13/h3-11H,1H2,2H3,(H,22,27)(H2,20,23,24,25)
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3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50428112
PNG
(CHEMBL2331665 | US8791131, 162)
Show SMILES Cc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCN(CC4)C(=O)C(C)(C)O)c3c2n1
Show InChI InChI=1S/C25H28N6O3/c1-15-5-6-16(13-26-15)18-7-8-19-21(28-18)22-20(14-27-19)29(4)24(33)31(22)17-9-11-30(12-10-17)23(32)25(2,3)34/h5-8,13-14,17,34H,9-12H2,1-4H3
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3.90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159360
PNG
(CHEMBL3786098)
Show SMILES CO[C@H]1CN(C[C@@H]1COc1nc(Nc2cnn(C)c2)nc2[nH]cc(Cl)c12)C(=O)C=C |r|
Show InChI InChI=1/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/t11-,14+/s2
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4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159356
PNG
(CHEMBL3786523)
Show SMILES COC[C@H]1CN(C[C@@H]1COc1nc(Nc2cnn(C)c2)nc2[nH]cc(Cl)c12)C(=O)C=C |r|
Show InChI InChI=1/C20H24ClN7O3/c1-4-16(29)28-7-12(10-30-3)13(8-28)11-31-19-17-15(21)6-22-18(17)25-20(26-19)24-14-5-23-27(2)9-14/h4-6,9,12-13H,1,7-8,10-11H2,2-3H3,(H2,22,24,25,26)/t12-,13-/s2
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4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428117
PNG
(CHEMBL2331657)
Show SMILES COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(-c4ccc(cc4)C(C)(C)C#N)c3c2n1
Show InChI InChI=1S/C26H22N6O2/c1-26(2,15-27)17-6-8-18(9-7-17)32-24-21(31(3)25(32)33)14-28-20-11-10-19(30-23(20)24)16-5-12-22(34-4)29-13-16/h5-14H,1-4H3
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4.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin)


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428119
PNG
(CHEMBL2331658 | US8791131, 133)
Show SMILES COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n([C@H]4CC[C@@H](CC4)OCCO)c3c2n1 |r,wU:20.20,wD:23.27,(17.65,-10.2,;18.98,-9.43,;20.31,-10.2,;20.31,-11.74,;21.64,-12.51,;22.98,-11.74,;22.98,-10.19,;21.64,-9.43,;24.32,-12.51,;24.31,-14.05,;25.64,-14.81,;26.97,-14.04,;28.31,-14.81,;29.65,-14.03,;29.63,-12.48,;30.76,-11.45,;32.27,-11.76,;30.13,-10.05,;30.9,-8.71,;28.61,-10.22,;27.8,-8.92,;26.26,-8.97,;25.44,-7.67,;26.17,-6.31,;27.71,-6.25,;28.52,-7.56,;25.35,-5,;26.07,-3.64,;25.25,-2.34,;25.98,-.97,;28.3,-11.72,;26.97,-12.49,;25.63,-11.73,)|
Show InChI InChI=1S/C24H27N5O4/c1-28-20-14-25-19-9-8-18(15-3-10-21(32-2)26-13-15)27-22(19)23(20)29(24(28)31)16-4-6-17(7-5-16)33-12-11-30/h3,8-10,13-14,16-17,30H,4-7,11-12H2,1-2H3/t16-,17-
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4.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin)


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3K alpha)


(Mus musculus (Mouse))
BDBM50428116
PNG
(CHEMBL2331660)
Show SMILES COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCN(C)CC4)c3c2n1
Show InChI InChI=1S/C22H24N6O2/c1-26-10-8-15(9-11-26)28-21-18(27(2)22(28)29)13-23-17-6-5-16(25-20(17)21)14-4-7-19(30-3)24-12-14/h4-7,12-13,15H,8-11H2,1-3H3
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5.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse PI3Kalpha


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159351
PNG
(CHEMBL3786858)
Show SMILES Cn1cc(Nc2nc(OC[C@@H]3CCN(C3)C(=O)C=C)c3c(Cl)c[nH]c3n2)cn1 |r|
Show InChI InChI=1/C18H20ClN7O2/c1-3-14(27)26-5-4-11(8-26)10-28-17-15-13(19)7-20-16(15)23-18(24-17)22-12-6-21-25(2)9-12/h3,6-7,9,11H,1,4-5,8,10H2,2H3,(H2,20,22,23,24)/t11-/s2
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8n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159354
PNG
(CHEMBL3786220)
Show SMILES Cn1cc(Nc2nc(OC[C@H]3CN(C[C@@H]3O)C(=O)C=C)c3c(Cl)c[nH]c3n2)cn1 |r|
Show InChI InChI=1/C18H20ClN7O3/c1-3-14(28)26-6-10(13(27)8-26)9-29-17-15-12(19)5-20-16(15)23-18(24-17)22-11-4-21-25(2)7-11/h3-5,7,10,13,27H,1,6,8-9H2,2H3,(H2,20,22,23,24)/t10-,13+/s2
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8n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159359
PNG
(CHEMBL3786812)
Show SMILES CO[C@H]1CN(C[C@@H]1COc1nc(Nc2cnn(CCC#C)c2)nc2[nH]cc(Cl)c12)C(=O)C=C |r|
Show InChI InChI=1/C22H24ClN7O3/c1-4-6-7-30-11-15(8-25-30)26-22-27-20-19(16(23)9-24-20)21(28-22)33-13-14-10-29(18(31)5-2)12-17(14)32-3/h1,5,8-9,11,14,17H,2,6-7,10,12-13H2,3H3,(H2,24,26,27,28)/t14-,17+/s2
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10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159348
PNG
(CHEMBL3786453)
Show SMILES Cn1ccc(Nc2nc(Oc3cccc(NC(=O)C=C)c3)c3cc[nH]c3n2)n1
Show InChI InChI=1S/C19H17N7O2/c1-3-16(27)21-12-5-4-6-13(11-12)28-18-14-7-9-20-17(14)23-19(24-18)22-15-8-10-26(2)25-15/h3-11H,1H2,2H3,(H,21,27)(H2,20,22,23,24,25)
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14n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159355
PNG
(CHEMBL3786647)
Show SMILES Cn1cc(Nc2nc(OC[C@H]3CN(C[C@@H]3CO)C(=O)C=C)c3c(Cl)c[nH]c3n2)cn1 |r|
Show InChI InChI=1/C19H22ClN7O3/c1-3-15(29)27-6-11(9-28)12(7-27)10-30-18-16-14(20)5-21-17(16)24-19(25-18)23-13-4-22-26(2)8-13/h3-5,8,11-12,28H,1,6-7,9-10H2,2H3,(H2,21,23,24,25)/t11-,12-/s2
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15n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428112
PNG
(CHEMBL2331665 | US8791131, 162)
Show SMILES Cc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCN(CC4)C(=O)C(C)(C)O)c3c2n1
Show InChI InChI=1S/C25H28N6O3/c1-15-5-6-16(13-26-15)18-7-8-19-21(28-18)22-20(14-27-19)29(4)24(33)31(22)17-9-11-30(12-10-17)23(32)25(2,3)34/h5-8,13-14,17,34H,9-12H2,1-4H3
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19n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin)


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159357
PNG
(CHEMBL3787132)
Show SMILES CO[C@@H]1CN(C[C@H]1COc1nc(Nc2cnn(C)c2)nc2[nH]cc(Cl)c12)C(=O)C=C |r|
Show InChI InChI=1/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/t11-,14+/s2
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32n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159350
PNG
(CHEMBL3785393)
Show SMILES Cn1cc(Nc2nc(OC[C@H]3CN(C[C@@H]3C(F)(F)F)C(=O)C=C)c3cc[nH]c3n2)cn1 |r|
Show InChI InChI=1/C19H20F3N7O2/c1-3-15(30)29-7-11(14(9-29)19(20,21)22)10-31-17-13-4-5-23-16(13)26-18(27-17)25-12-6-24-28(2)8-12/h3-6,8,11,14H,1,7,9-10H2,2H3,(H2,23,25,26,27)/t11-,14+/s2
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35n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428116
PNG
(CHEMBL2331660)
Show SMILES COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCN(C)CC4)c3c2n1
Show InChI InChI=1S/C22H24N6O2/c1-26-10-8-15(9-11-26)28-21-18(27(2)22(28)29)13-23-17-6-5-16(25-20(17)21)14-4-7-19(30-3)24-12-14/h4-7,12-13,15H,8-11H2,1-3H3
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47n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin)


ACS Med Chem Lett 4: 91-7 (2013)


Article DOI: 10.1021/ml300309h
BindingDB Entry DOI: 10.7270/Q2HX1F0B
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50088503
PNG
(CHEMBL3527048)
Show SMILES Cc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CC[C@@H](C3)N3CCCCC3)c12 |r|
Show InChI InChI=1/C26H32N8/c1-18-7-9-19(10-8-18)24-21(15-29-31(24)2)23-22-25(32(3)30-23)27-17-28-26(22)34-14-11-20(16-34)33-12-5-4-6-13-33/h7-10,15,17,20H,4-6,11-14,16H2,1-3H3/t20-/s2
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120n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of midazolam 1'-hydroxylase activity of human recombinant CYP3A4 harboring human P450 oxidoreductase and b5 assessed as decrease in enzyme...


Drug Metab Dispos 40: 1686-97 (2012)


Article DOI: 10.1124/dmd.112.045302
BindingDB Entry DOI: 10.7270/Q2GT5PW2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50088503
PNG
(CHEMBL3527048)
Show SMILES Cc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CC[C@@H](C3)N3CCCCC3)c12 |r|
Show InChI InChI=1/C26H32N8/c1-18-7-9-19(10-8-18)24-21(15-29-31(24)2)23-22-25(32(3)30-23)27-17-28-26(22)34-14-11-20(16-34)33-12-5-4-6-13-33/h7-10,15,17,20H,4-6,11-14,16H2,1-3H3/t20-/s2
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170n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of testosterone 6beta-hydroxylase activity of human recombinant CYP3A4 in presence of human P450 oxidoreductase and b5 assessed as decreas...


Drug Metab Dispos 40: 1686-97 (2012)


Article DOI: 10.1124/dmd.112.045302
BindingDB Entry DOI: 10.7270/Q2GT5PW2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159361
PNG
(CHEMBL3787327)
Show SMILES Cn1cc(Nc2nc(OC[C@@H]3CCN(C3)C(=O)C=C)c3cc[nH]c3n2)cn1 |r|
Show InChI InChI=1/C18H21N7O2/c1-3-15(26)25-7-5-12(9-25)11-27-17-14-4-6-19-16(14)22-18(23-17)21-13-8-20-24(2)10-13/h3-4,6,8,10,12H,1,5,7,9,11H2,2H3,(H2,19,21,22,23)/t12-/s2
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590n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50088503
PNG
(CHEMBL3527048)
Show SMILES Cc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CC[C@@H](C3)N3CCCCC3)c12 |r|
Show InChI InChI=1/C26H32N8/c1-18-7-9-19(10-8-18)24-21(15-29-31(24)2)23-22-25(32(3)30-23)27-17-28-26(22)34-14-11-20(16-34)33-12-5-4-6-13-33/h7-10,15,17,20H,4-6,11-14,16H2,1-3H3/t20-/s2
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1.20E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of testosterone 6beta-hydroxylase activity of human recombinant CYP3A5 in presence of human P450 oxidoreductase and b5 assessed as decreas...


Drug Metab Dispos 40: 1686-97 (2012)


Article DOI: 10.1124/dmd.112.045302
BindingDB Entry DOI: 10.7270/Q2GT5PW2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159360
PNG
(CHEMBL3786098)
Show SMILES CO[C@H]1CN(C[C@@H]1COc1nc(Nc2cnn(C)c2)nc2[nH]cc(Cl)c12)C(=O)C=C |r|
Show InChI InChI=1/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/t11-,14+/s2
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1.60E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human wild type EGFR expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50088503
PNG
(CHEMBL3527048)
Show SMILES Cc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CC[C@@H](C3)N3CCCCC3)c12 |r|
Show InChI InChI=1/C26H32N8/c1-18-7-9-19(10-8-18)24-21(15-29-31(24)2)23-22-25(32(3)30-23)27-17-28-26(22)34-14-11-20(16-34)33-12-5-4-6-13-33/h7-10,15,17,20H,4-6,11-14,16H2,1-3H3/t20-/s2
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2.00E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of midazolam 1'-hydroxylase activity of human recombinant CYP3A5 harboring human P450 oxidoreductase and b5 assessed as decrease in enzyme...


Drug Metab Dispos 40: 1686-97 (2012)


Article DOI: 10.1124/dmd.112.045302
BindingDB Entry DOI: 10.7270/Q2GT5PW2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159347
PNG
(CHEMBL3787662 | US9586965, Cpd 1)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nc(Oc3cccc(NC(=O)C=C)c3)c3cc[nH]c3n2)cc1
Show InChI InChI=1S/C26H27N7O2/c1-3-23(34)28-19-5-4-6-21(17-19)35-25-22-11-12-27-24(22)30-26(31-25)29-18-7-9-20(10-8-18)33-15-13-32(2)14-16-33/h3-12,17H,1,13-16H2,2H3,(H,28,34)(H2,27,29,30,31)
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n/an/a 0.790n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGF-stimulated wild type EGFR autophosphorylation expressed in human A549 cells by sandwich ELISA


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159349
PNG
(CHEMBL3786962)
Show SMILES Cn1cc(Nc2nc(Oc3cccc(NC(=O)C=C)c3)c3cc[nH]c3n2)cn1
Show InChI InChI=1S/C19H17N7O2/c1-3-16(27)22-12-5-4-6-14(9-12)28-18-15-7-8-20-17(15)24-19(25-18)23-13-10-21-26(2)11-13/h3-11H,1H2,2H3,(H,22,27)(H2,20,23,24,25)
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n/an/a 1.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGF-stimulated wild type EGFR autophosphorylation expressed in human A549 cells by sandwich ELISA


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
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