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Compile Data Set for Download or QSAR

Found 21 hits with Last Name = 'gadwood' and Initial = 'rc'   
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
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50116067
PNG
((Linezolid)N-[3-(3-Fluoro-4-morpholin-4-yl-phenyl)...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCOCC2)c(F)c1
Show InChI InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
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PubMed
5.30E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA


J Med Chem 50: 5886-9 (2007)


Article DOI: 10.1021/jm070708p
BindingDB Entry DOI: 10.7270/Q22J6BM7
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50226485
PNG
((R)-3-(3-fluoro-4-(tetrahydro-2H-pyran-4-yl)phenyl...)
Show SMILES NC(=O)[C@H]1CN(C(=O)O1)c1ccc(C2CCOCC2)c(F)c1
Show InChI InChI=1S/C15H17FN2O4/c16-12-7-10(18-8-13(14(17)19)22-15(18)20)1-2-11(12)9-3-5-21-6-4-9/h1-2,7,9,13H,3-6,8H2,(H2,17,19)/t13-/m1/s1
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5.80E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA


J Med Chem 50: 5886-9 (2007)


Article DOI: 10.1021/jm070708p
BindingDB Entry DOI: 10.7270/Q22J6BM7
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50226479
PNG
((R)-3-(3,5-difluoro-4-morpholinophenyl)-2-oxooxazo...)
Show SMILES NC(=O)[C@H]1CN(C(=O)O1)c1cc(F)c(N2CCOCC2)c(F)c1
Show InChI InChI=1S/C14H15F2N3O4/c15-9-5-8(19-7-11(13(17)20)23-14(19)21)6-10(16)12(9)18-1-3-22-4-2-18/h5-6,11H,1-4,7H2,(H2,17,20)/t11-/m1/s1
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6.30E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA


J Med Chem 50: 5886-9 (2007)


Article DOI: 10.1021/jm070708p
BindingDB Entry DOI: 10.7270/Q22J6BM7
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50226484
PNG
((5R)-3-[4-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl...)
Show SMILES NC(=O)[C@H]1CN(C(=O)O1)c1ccc(C2CCS(=O)(=O)CC2)c(F)c1
Show InChI InChI=1S/C15H17FN2O5S/c16-12-7-10(18-8-13(14(17)19)23-15(18)20)1-2-11(12)9-3-5-24(21,22)6-4-9/h1-2,7,9,13H,3-6,8H2,(H2,17,19)/t13-/m1/s1
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1.05E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA


J Med Chem 50: 5886-9 (2007)


Article DOI: 10.1021/jm070708p
BindingDB Entry DOI: 10.7270/Q22J6BM7
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50226480
PNG
((R)-3-(3-fluoro-4-morpholinophenyl)-2-oxooxazolidi...)
Show SMILES NC(=O)[C@H]1CN(C(=O)O1)c1ccc(N2CCOCC2)c(F)c1
Show InChI InChI=1S/C14H16FN3O4/c15-10-7-9(18-8-12(13(16)19)22-14(18)20)1-2-11(10)17-3-5-21-6-4-17/h1-2,7,12H,3-6,8H2,(H2,16,19)/t12-/m1/s1
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1.46E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA


J Med Chem 50: 5886-9 (2007)


Article DOI: 10.1021/jm070708p
BindingDB Entry DOI: 10.7270/Q22J6BM7
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50226481
PNG
((5R)-3-[4-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl...)
Show SMILES NC(=O)[C@H]1CN(C(=O)O1)c1cc(F)c(C2CCS(=O)(=O)CC2)c(F)c1
Show InChI InChI=1S/C15H16F2N2O5S/c16-10-5-9(19-7-12(14(18)20)24-15(19)21)6-11(17)13(10)8-1-3-25(22,23)4-2-8/h5-6,8,12H,1-4,7H2,(H2,18,20)/t12-/m1/s1
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2.93E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA


J Med Chem 50: 5886-9 (2007)


Article DOI: 10.1021/jm070708p
BindingDB Entry DOI: 10.7270/Q22J6BM7
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50226482
PNG
((5R)-3-[3,5-difluoro-4-(1-oxidotetrahydro-2H-thiop...)
Show SMILES NC(=O)[C@H]1CN(C(=O)O1)c1cc(F)c(C2CCS(=O)CC2)c(F)c1
Show InChI InChI=1S/C15H16F2N2O4S/c16-10-5-9(19-7-12(14(18)20)23-15(19)21)6-11(17)13(10)8-1-3-24(22)4-2-8/h5-6,8,12H,1-4,7H2,(H2,18,20)/t8?,12-,24?/m1/s1
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3.55E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA


J Med Chem 50: 5886-9 (2007)


Article DOI: 10.1021/jm070708p
BindingDB Entry DOI: 10.7270/Q22J6BM7
More data for this
Ligand-Target Pair
CREB-binding protein/p53


(Homo sapiens (Human))
BDBM50025671
PNG
(CHEMBL583413)
Show SMILES CN1c2ncnn2C(C2=C1c1cc(C)ccc1OC2c1ccc(Br)cc1)c1ccc(Br)cc1
Show InChI InChI=1S/C26H20Br2N4O/c1-15-3-12-21-20(13-15)24-22(25(33-21)17-6-10-19(28)11-7-17)23(16-4-8-18(27)9-5-16)32-26(31(24)2)29-14-30-32/h3-14,23,25H,1-2H3
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n/an/a 1n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Induction of p53-Ser15 phosphorylation in human HCT116 cells after 24 hrs


J Med Chem 52: 7044-53 (2009)


Article DOI: 10.1021/jm900681h
BindingDB Entry DOI: 10.7270/Q2ZK5GRQ
More data for this
Ligand-Target Pair
CREB-binding protein/p53


(Homo sapiens (Human))
BDBM50229787
PNG
((4S,5R)-Nutlin-3 | (rac)-(4,5-bis(4-chlorophenyl)-...)
Show SMILES COc1ccc(C2=N[C@H]([C@H](N2C(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC(C)C)c1
Show InChI InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Induction of p53-Ser15 phosphorylation in human HCT116 cells after 24 hrs


J Med Chem 52: 7044-53 (2009)


Article DOI: 10.1021/jm900681h
BindingDB Entry DOI: 10.7270/Q2ZK5GRQ
More data for this
Ligand-Target Pair
CREB-binding protein/p53


(Homo sapiens (Human))
BDBM50229787
PNG
((4S,5R)-Nutlin-3 | (rac)-(4,5-bis(4-chlorophenyl)-...)
Show SMILES COc1ccc(C2=N[C@H]([C@H](N2C(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC(C)C)c1
Show InChI InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Induction of p53 in human HCT116 cells coexpressing pp53TA-luc assessed as inhibition of cell proliferation after 8 hrs by firefly/renilla luciferase...


J Med Chem 52: 7044-53 (2009)


Article DOI: 10.1021/jm900681h
BindingDB Entry DOI: 10.7270/Q2ZK5GRQ
More data for this
Ligand-Target Pair
CREB-binding protein/p53


(Homo sapiens (Human))
BDBM50025671
PNG
(CHEMBL583413)
Show SMILES CN1c2ncnn2C(C2=C1c1cc(C)ccc1OC2c1ccc(Br)cc1)c1ccc(Br)cc1
Show InChI InChI=1S/C26H20Br2N4O/c1-15-3-12-21-20(13-15)24-22(25(33-21)17-6-10-19(28)11-7-17)23(16-4-8-18(27)9-5-16)32-26(31(24)2)29-14-30-32/h3-14,23,25H,1-2H3
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n/an/a 3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Induction of p53 in human HCT116 cells coexpressing pp53TA-luc assessed as inhibition of cell proliferation after 8 hrs by firefly/renilla luciferase...


J Med Chem 52: 7044-53 (2009)


Article DOI: 10.1021/jm900681h
BindingDB Entry DOI: 10.7270/Q2ZK5GRQ
More data for this
Ligand-Target Pair
CREB-binding protein/p53


(Homo sapiens (Human))
BDBM50299820
PNG
((+/-)-syn-6,7-Bis(4-bromophenyl)-1-ethoxy-12-methy...)
Show SMILES CCOc1cccc2OC(C3=C(N(C)c4ncnn4C3c3ccc(Br)cc3)c12)c1ccc(Br)cc1
Show InChI InChI=1S/C27H22Br2N4O2/c1-3-34-20-5-4-6-21-22(20)25-23(26(35-21)17-9-13-19(29)14-10-17)24(16-7-11-18(28)12-8-16)33-27(32(25)2)30-15-31-33/h4-15,24,26H,3H2,1-2H3
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n/an/a 6.5n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Induction of p53 in human HCT116 cells coexpressing pp53TA-luc assessed as inhibition of cell proliferation after 8 hrs by firefly/renilla luciferase...


J Med Chem 52: 7044-53 (2009)


Article DOI: 10.1021/jm900681h
BindingDB Entry DOI: 10.7270/Q2ZK5GRQ
More data for this
Ligand-Target Pair
CREB-binding protein/p53


(Homo sapiens (Human))
BDBM50299822
PNG
((+/-)-syn-6,7-Bis(4-chlorophenyl)-12-methyl-7,12-d...)
Show SMILES CN1c2ncnn2C(C2=C1c1ccccc1OC2c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H18Cl2N4O/c1-30-23-19-4-2-3-5-20(19)32-24(16-8-12-18(27)13-9-16)21(23)22(31-25(30)28-14-29-31)15-6-10-17(26)11-7-15/h2-14,22,24H,1H3
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n/an/a 9.40n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Induction of p53 in human HCT116 cells coexpressing pp53TA-luc assessed as inhibition of cell proliferation after 8 hrs by firefly/renilla luciferase...


J Med Chem 52: 7044-53 (2009)


Article DOI: 10.1021/jm900681h
BindingDB Entry DOI: 10.7270/Q2ZK5GRQ
More data for this
Ligand-Target Pair
CREB-binding protein/p53


(Homo sapiens (Human))
BDBM50299818
PNG
((+/-)-syn-6,7-Bis(4-bromophenyl)-3-fluoro-2,12-dim...)
Show SMILES CN1c2ncnn2C(C2=C1c1cc(C)c(F)cc1OC2c1ccc(Br)cc1)c1ccc(Br)cc1
Show InChI InChI=1S/C26H19Br2FN4O/c1-14-11-19-21(12-20(14)29)34-25(16-5-9-18(28)10-6-16)22-23(15-3-7-17(27)8-4-15)33-26(30-13-31-33)32(2)24(19)22/h3-13,23,25H,1-2H3
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n/an/a 11n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Induction of p53 in human HCT116 cells coexpressing pp53TA-luc assessed as inhibition of cell proliferation after 8 hrs by firefly/renilla luciferase...


J Med Chem 52: 7044-53 (2009)


Article DOI: 10.1021/jm900681h
BindingDB Entry DOI: 10.7270/Q2ZK5GRQ
More data for this
Ligand-Target Pair
CREB-binding protein/p53


(Homo sapiens (Human))
BDBM50299821
PNG
((+/-)-syn-7-(4-Bromophenyl)-6-(4-chlorophenyl)-12-...)
Show SMILES CN1c2ncnn2C(C2=C1c1ccccc1OC2c1ccc(Cl)cc1)c1ccc(Br)cc1
Show InChI InChI=1S/C25H18BrClN4O/c1-30-23-19-4-2-3-5-20(19)32-24(16-8-12-18(27)13-9-16)21(23)22(31-25(30)28-14-29-31)15-6-10-17(26)11-7-15/h2-14,22,24H,1H3
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n/an/a 15n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Induction of p53 in human HCT116 cells coexpressing pp53TA-luc assessed as inhibition of cell proliferation after 8 hrs by firefly/renilla luciferase...


J Med Chem 52: 7044-53 (2009)


Article DOI: 10.1021/jm900681h
BindingDB Entry DOI: 10.7270/Q2ZK5GRQ
More data for this
Ligand-Target Pair
CREB-binding protein/p53


(Homo sapiens (Human))
BDBM50299819
PNG
((+/-)-syn-6,7-Bis(4-bromophenyl)-2-fluoro-12-methy...)
Show SMILES CN1c2ncnn2C(C2=C1c1cc(F)ccc1OC2c1ccc(Br)cc1)c1ccc(Br)cc1
Show InChI InChI=1S/C25H17Br2FN4O/c1-31-23-19-12-18(28)10-11-20(19)33-24(15-4-8-17(27)9-5-15)21(23)22(32-25(31)29-13-30-32)14-2-6-16(26)7-3-14/h2-13,22,24H,1H3
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n/an/a 44n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Induction of p53 in human HCT116 cells coexpressing pp53TA-luc assessed as inhibition of cell proliferation after 8 hrs by firefly/renilla luciferase...


J Med Chem 52: 7044-53 (2009)


Article DOI: 10.1021/jm900681h
BindingDB Entry DOI: 10.7270/Q2ZK5GRQ
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50299823
PNG
((6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chr...)
Show SMILES Brc1ccc(cc1)[C@H]1Oc2ccccc2C2=Nc3ncnn3[C@H](C12)c1ccc(Br)cc1
Show InChI InChI=1S/C24H16Br2N4O/c25-16-9-5-14(6-10-16)22-20-21(29-24-27-13-28-30(22)24)18-3-1-2-4-19(18)31-23(20)15-7-11-17(26)12-8-15/h1-13,20,22-23H/t20?,22-,23+/m0/s1
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n/an/a>50n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ligase activity of human MDM2


J Med Chem 52: 7044-53 (2009)


Article DOI: 10.1021/jm900681h
BindingDB Entry DOI: 10.7270/Q2ZK5GRQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50226483
PNG
((5R)-3-[3-fluoro-4-(1-oxidotetrahydro-2H-thiopyran...)
Show SMILES NC(=O)[C@H]1CN(C(=O)O1)c1ccc(C2CCS(=O)CC2)c(F)c1
Show InChI InChI=1S/C15H17FN2O4S/c16-12-7-10(18-8-13(14(17)19)22-15(18)20)1-2-11(12)9-3-5-23(21)6-4-9/h1-2,7,9,13H,3-6,8H2,(H2,17,19)/t9?,13-,23?/m1/s1
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n/an/a>9.00E+5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome CYP2D6


J Med Chem 50: 5886-9 (2007)


Article DOI: 10.1021/jm070708p
BindingDB Entry DOI: 10.7270/Q22J6BM7
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50226483
PNG
((5R)-3-[3-fluoro-4-(1-oxidotetrahydro-2H-thiopyran...)
Show SMILES NC(=O)[C@H]1CN(C(=O)O1)c1ccc(C2CCS(=O)CC2)c(F)c1
Show InChI InChI=1S/C15H17FN2O4S/c16-12-7-10(18-8-13(14(17)19)22-15(18)20)1-2-11(12)9-3-5-23(21)6-4-9/h1-2,7,9,13H,3-6,8H2,(H2,17,19)/t9?,13-,23?/m1/s1
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n/an/a>9.00E+5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome CYP1A2


J Med Chem 50: 5886-9 (2007)


Article DOI: 10.1021/jm070708p
BindingDB Entry DOI: 10.7270/Q22J6BM7
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50226483
PNG
((5R)-3-[3-fluoro-4-(1-oxidotetrahydro-2H-thiopyran...)
Show SMILES NC(=O)[C@H]1CN(C(=O)O1)c1ccc(C2CCS(=O)CC2)c(F)c1
Show InChI InChI=1S/C15H17FN2O4S/c16-12-7-10(18-8-13(14(17)19)22-15(18)20)1-2-11(12)9-3-5-23(21)6-4-9/h1-2,7,9,13H,3-6,8H2,(H2,17,19)/t9?,13-,23?/m1/s1
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PubMed
n/an/a>9.00E+5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome CYP2C19


J Med Chem 50: 5886-9 (2007)


Article DOI: 10.1021/jm070708p
BindingDB Entry DOI: 10.7270/Q22J6BM7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50226483
PNG
((5R)-3-[3-fluoro-4-(1-oxidotetrahydro-2H-thiopyran...)
Show SMILES NC(=O)[C@H]1CN(C(=O)O1)c1ccc(C2CCS(=O)CC2)c(F)c1
Show InChI InChI=1S/C15H17FN2O4S/c16-12-7-10(18-8-13(14(17)19)22-15(18)20)1-2-11(12)9-3-5-23(21)6-4-9/h1-2,7,9,13H,3-6,8H2,(H2,17,19)/t9?,13-,23?/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a>9.00E+5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human liver microsome CYP2C9


J Med Chem 50: 5886-9 (2007)


Article DOI: 10.1021/jm070708p
BindingDB Entry DOI: 10.7270/Q22J6BM7
More data for this
Ligand-Target Pair