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Compile Data Set for Download or QSAR

Found 100 hits with Last Name = 'brink' 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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50361983
PNG
(CHEMBL1939697)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ncccc2c(=O)n1-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C30H24F3N5O4/c1-19(28-36-27-25(5-3-15-35-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-2-14-34-17-21)26(40)16-20-6-12-24(13-7-20)42-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
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730n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate assessed as unbound inhibitor concentration required for half maximal enz...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50361983
PNG
(CHEMBL1939697)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ncccc2c(=O)n1-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C30H24F3N5O4/c1-19(28-36-27-25(5-3-15-35-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-2-14-34-17-21)26(40)16-20-6-12-24(13-7-20)42-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
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740n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate assessed as unbound inhibitor concentration required for half maximal ...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50361983
PNG
(CHEMBL1939697)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ncccc2c(=O)n1-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C30H24F3N5O4/c1-19(28-36-27-25(5-3-15-35-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-2-14-34-17-21)26(40)16-20-6-12-24(13-7-20)42-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate assessed as residual enzyme activity after 2 to 10 mins by LC-MS/MS an...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50361983
PNG
(CHEMBL1939697)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ncccc2c(=O)n1-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C30H24F3N5O4/c1-19(28-36-27-25(5-3-15-35-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-2-14-34-17-21)26(40)16-20-6-12-24(13-7-20)42-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate assessed as residual enzyme activity after 2 to 10 mins by LC-MS/MS analy...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50371232
PNG
(CARNOSIC ACID)
Show SMILES CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C(O)=O)c2c(O)c1O |r|
Show InChI InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1
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4.30E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human hepatocytes after 30 mins by liquid chromatography/tandem mass spectroscopy


Drug Metab Dispos 40: 1263-7 (2012)


Article DOI: 10.1124/dmd.112.044909
BindingDB Entry DOI: 10.7270/Q24Q7WQX
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50371232
PNG
(CARNOSIC ACID)
Show SMILES CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C(O)=O)c2c(O)c1O |r|
Show InChI InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1
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9.20E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 activity in human hepatocytes after 30 mins by liquid chromatography/tandem mass spectroscopy


Drug Metab Dispos 40: 1263-7 (2012)


Article DOI: 10.1124/dmd.112.044909
BindingDB Entry DOI: 10.7270/Q24Q7WQX
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008271
PNG
(CHEMBL3235132)
Show SMILES CCCn1cnc2C[C@@](CCCN)(CCc12)C(O)=O |r|
Show InChI InChI=1S/C14H23N3O2/c1-2-8-17-10-16-11-9-14(13(18)19,5-3-7-15)6-4-12(11)17/h10H,2-9,15H2,1H3,(H,18,19)/t14-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human TAF1a using hippuryl-L-arginine/hippuryl-L-lysine as substrate by liquid chromatographic analysis


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50361983
PNG
(CHEMBL1939697)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ncccc2c(=O)n1-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C30H24F3N5O4/c1-19(28-36-27-25(5-3-15-35-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-2-14-34-17-21)26(40)16-20-6-12-24(13-7-20)42-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
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n/an/a 27n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by 10-fold dilution and ...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008279
PNG
(CHEMBL3235140)
Show SMILES Cl.NCCC[C@]1(CCn2c(C1)ncc2-c1cccc(c1)-c1ccc(Cl)cc1Cl)C(O)=O |r|
Show InChI InChI=1S/C23H23Cl2N3O2.ClH/c24-17-5-6-18(19(25)12-17)15-3-1-4-16(11-15)20-14-27-21-13-23(22(29)30,7-2-9-26)8-10-28(20)21;/h1,3-6,11-12,14H,2,7-10,13,26H2,(H,29,30);1H/t23-;/m1./s1
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n/an/a<41n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human TAF1a


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008272
PNG
(CHEMBL3235133)
Show SMILES Cl.CC(C)CCn1cnc2C[C@@](CCCN)(CCc12)C(O)=O |r|
Show InChI InChI=1S/C16H27N3O2.ClH/c1-12(2)5-9-19-11-18-13-10-16(15(20)21,6-3-8-17)7-4-14(13)19;/h11-12H,3-10,17H2,1-2H3,(H,20,21);1H/t16-;/m1./s1
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n/an/a<41n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human TAF1a


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008278
PNG
(CHEMBL3235139)
Show SMILES NCCC[C@]1(CCn2c(C1)ncc2-c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C17H21N3O2/c18-9-4-7-17(16(21)22)8-10-20-14(12-19-15(20)11-17)13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11,18H2,(H,21,22)/t17-/m1/s1
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n/an/a 66n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human TAF1a


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50361983
PNG
(CHEMBL1939697)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ncccc2c(=O)n1-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C30H24F3N5O4/c1-19(28-36-27-25(5-3-15-35-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-2-14-34-17-21)26(40)16-20-6-12-24(13-7-20)42-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
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n/an/a 68n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by 10-fold dilution a...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008271
PNG
(CHEMBL3235132)
Show SMILES CCCn1cnc2C[C@@](CCCN)(CCc12)C(O)=O |r|
Show InChI InChI=1S/C14H23N3O2/c1-2-8-17-10-16-11-9-14(13(18)19,5-3-7-15)6-4-12(11)17/h10H,2-9,15H2,1H3,(H,18,19)/t14-/m1/s1
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n/an/a 76n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human TAF1a


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008273
PNG
(CHEMBL3235134)
Show SMILES NCCC[C@]1(CCc2c(C1)ncn2C1CCCCC1)C(O)=O |r|
Show InChI InChI=1S/C17H27N3O2/c18-10-4-8-17(16(21)22)9-7-15-14(11-17)19-12-20(15)13-5-2-1-3-6-13/h12-13H,1-11,18H2,(H,21,22)/t17-/m1/s1
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n/an/a 80n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of TAF1a in human plasma assessed as clot lysis


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008269
PNG
(CHEMBL3235130)
Show SMILES C[C@@H](S)[C@@H](Cc1ccc(N)nc1)C(O)=O |r|
Show InChI InChI=1S/C10H14N2O2S/c1-6(15)8(10(13)14)4-7-2-3-9(11)12-5-7/h2-3,5-6,8,15H,4H2,1H3,(H2,11,12)(H,13,14)/t6-,8-/m1/s1
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n/an/a 87n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human TAF1a using hippuryl-L-arginine/hippuryl-L-lysine as substrate by liquid chromatographic analysis


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50004704
PNG
((+)-cis-Diltiazem | (2S,3S)-5-(2-(dimethylamino)et...)
Show SMILES COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O |r|
Show InChI InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 90 mins followed by 10-fold dilution and ...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50004704
PNG
((+)-cis-Diltiazem | (2S,3S)-5-(2-(dimethylamino)et...)
Show SMILES COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O |r|
Show InChI InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 90 mins followed by 10-fold dilution a...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008272
PNG
(CHEMBL3235133)
Show SMILES Cl.CC(C)CCn1cnc2C[C@@](CCCN)(CCc12)C(O)=O |r|
Show InChI InChI=1S/C16H27N3O2.ClH/c1-12(2)5-9-19-11-18-13-10-16(15(20)21,6-3-8-17)7-4-14(13)19;/h11-12H,3-10,17H2,1-2H3,(H,20,21);1H/t16-;/m1./s1
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n/an/a 100n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of TAF1a in human plasma assessed as clot lysis


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008274
PNG
(CHEMBL3235135)
Show SMILES NCCC[C@]1(CCc2c(C1)ncn2Cc1cccc(c1)-c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C24H27N3O2/c25-13-5-11-24(23(28)29)12-10-22-21(15-24)26-17-27(22)16-18-6-4-9-20(14-18)19-7-2-1-3-8-19/h1-4,6-9,14,17H,5,10-13,15-16,25H2,(H,28,29)/t24-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human TAF1a


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008273
PNG
(CHEMBL3235134)
Show SMILES NCCC[C@]1(CCc2c(C1)ncn2C1CCCCC1)C(O)=O |r|
Show InChI InChI=1S/C17H27N3O2/c18-10-4-8-17(16(21)22)9-7-15-14(11-17)19-12-20(15)13-5-2-1-3-6-13/h12-13H,1-11,18H2,(H,21,22)/t17-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human TAF1a


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008275
PNG
(CHEMBL3235136)
Show SMILES NCCCC1(CCc2c(C1)ncn2CCC1CCC(CC1)C1CCCCC1)C(O)=O |(12.03,-18.01,;11.64,-19.5,;10.15,-19.91,;9.76,-21.4,;8.28,-21.8,;8.28,-20.26,;6.95,-19.48,;5.61,-20.25,;5.62,-21.8,;6.95,-22.56,;4.15,-22.29,;3.24,-21.04,;4.14,-19.78,;3.66,-18.32,;4.68,-17.17,;4.2,-15.71,;5.22,-14.56,;4.74,-13.1,;3.23,-12.78,;2.2,-13.93,;2.68,-15.4,;2.75,-11.32,;3.78,-10.18,;3.31,-8.72,;1.8,-8.39,;.77,-9.54,;1.25,-11.01,;9.04,-23.13,;8.26,-24.46,;10.58,-23.14,)|
Show InChI InChI=1S/C25H41N3O2/c26-15-4-13-25(24(29)30)14-11-23-22(17-25)27-18-28(23)16-12-19-7-9-21(10-8-19)20-5-2-1-3-6-20/h18-21H,1-17,26H2,(H,29,30)
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n/an/a 124n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human TAF1a


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008269
PNG
(CHEMBL3235130)
Show SMILES C[C@@H](S)[C@@H](Cc1ccc(N)nc1)C(O)=O |r|
Show InChI InChI=1S/C10H14N2O2S/c1-6(15)8(10(13)14)4-7-2-3-9(11)12-5-7/h2-3,5-6,8,15H,4H2,1H3,(H2,11,12)(H,13,14)/t6-,8-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of TAF1a in human plasma assessed as clot lysis


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50226610
PNG
((2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZOL-4-YL)METHYL]...)
Show SMILES CCCn1cnc(C[C@H](CCCN)C(O)=O)c1
Show InChI InChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human TAF1a using hippuryl-L-arginine/hippuryl-L-lysine as substrate by liquid chromatographic analysis


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008276
PNG
(CHEMBL3235137)
Show SMILES NCCCC1(CCc2c(C1)ncn2-c1ccccc1)C(O)=O
Show InChI InChI=1S/C17H21N3O2/c18-10-4-8-17(16(21)22)9-7-15-14(11-17)19-12-20(15)13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11,18H2,(H,21,22)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human TAF1a


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008270
PNG
(CHEMBL3235131)
Show SMILES CCCn1cnc(CC(NCCN)C(O)=O)c1
Show InChI InChI=1S/C11H20N4O2/c1-2-5-15-7-9(14-8-15)6-10(11(16)17)13-4-3-12/h7-8,10,13H,2-6,12H2,1H3,(H,16,17)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human TAF1a using hippuryl-L-arginine/hippuryl-L-lysine as substrate by liquid chromatographic analysis


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50361983
PNG
(CHEMBL1939697)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ncccc2c(=O)n1-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C30H24F3N5O4/c1-19(28-36-27-25(5-3-15-35-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-2-14-34-17-21)26(40)16-20-6-12-24(13-7-20)42-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by 10-fold dilution and ...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008271
PNG
(CHEMBL3235132)
Show SMILES CCCn1cnc2C[C@@](CCCN)(CCc12)C(O)=O |r|
Show InChI InChI=1S/C14H23N3O2/c1-2-8-17-10-16-11-9-14(13(18)19,5-3-7-15)6-4-12(11)17/h10H,2-9,15H2,1H3,(H,18,19)/t14-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of TAF1a in human plasma assessed as clot lysis


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008278
PNG
(CHEMBL3235139)
Show SMILES NCCC[C@]1(CCn2c(C1)ncc2-c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C17H21N3O2/c18-9-4-7-17(16(21)22)8-10-20-14(12-19-15(20)11-17)13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11,18H2,(H,21,22)/t17-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of TAF1a in human plasma assessed as clot lysis


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50135933
PNG
(3-(6-Amino-pyridin-3-yl)-2-(1H-imidazol-4-yl)-prop...)
Show SMILES Nc1ccc(CC(C(O)=O)c2cnc[nH]2)cn1
Show InChI InChI=1S/C11H12N4O2/c12-10-2-1-7(4-14-10)3-8(11(16)17)9-5-13-6-15-9/h1-2,4-6,8H,3H2,(H2,12,14)(H,13,15)(H,16,17)
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n/an/a 1.50E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human TAF1a using hippuryl-L-arginine/hippuryl-L-lysine as substrate by liquid chromatographic analysis


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50361983
PNG
(CHEMBL1939697)
Show SMILES C[C@@H](N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1)c1nc2ncccc2c(=O)n1-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C30H24F3N5O4/c1-19(28-36-27-25(5-3-15-35-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-2-14-34-17-21)26(40)16-20-6-12-24(13-7-20)42-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by 10-fold dilution a...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008277
PNG
(CHEMBL3235138)
Show SMILES CCc1cnc2CC(CCCN)(CCn12)C(O)=O
Show InChI InChI=1S/C13H21N3O2/c1-2-10-9-15-11-8-13(12(17)18,4-3-6-14)5-7-16(10)11/h9H,2-8,14H2,1H3,(H,17,18)
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n/an/a 2.27E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human TAF1a


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008274
PNG
(CHEMBL3235135)
Show SMILES NCCC[C@]1(CCc2c(C1)ncn2Cc1cccc(c1)-c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C24H27N3O2/c25-13-5-11-24(23(28)29)12-10-22-21(15-24)26-17-27(22)16-18-6-4-9-20(14-18)19-7-2-1-3-8-19/h1-4,6-9,14,17H,5,10-13,15-16,25H2,(H,28,29)/t24-/m1/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of TAF1a in human plasma assessed as clot lysis


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50211114
PNG
((-)-(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydro...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 90 mins followed by 10-fold dilution and ...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50211114
PNG
((-)-(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydro...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 90 mins followed by substrate addition by...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008279
PNG
(CHEMBL3235140)
Show SMILES Cl.NCCC[C@]1(CCn2c(C1)ncc2-c1cccc(c1)-c1ccc(Cl)cc1Cl)C(O)=O |r|
Show InChI InChI=1S/C23H23Cl2N3O2.ClH/c24-17-5-6-18(19(25)12-17)15-3-1-4-16(11-15)20-14-27-21-13-23(22(29)30,7-2-9-26)8-10-28(20)21;/h1,3-6,11-12,14H,2,7-10,13,26H2,(H,29,30);1H/t23-;/m1./s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of TAF1a in human plasma assessed as clot lysis


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50226610
PNG
((2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZOL-4-YL)METHYL]...)
Show SMILES CCCn1cnc(C[C@H](CCCN)C(O)=O)c1
Show InChI InChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of TAF1a in human plasma assessed as clot lysis


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50211114
PNG
((-)-(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydro...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1
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n/an/a 5.20E+3n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by 10-fold dilution and ...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50211114
PNG
((-)-(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydro...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by substrate addition by...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50211114
PNG
((-)-(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydro...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by 10-fold dilution and ...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008276
PNG
(CHEMBL3235137)
Show SMILES NCCCC1(CCc2c(C1)ncn2-c1ccccc1)C(O)=O
Show InChI InChI=1S/C17H21N3O2/c18-10-4-8-17(16(21)22)9-7-15-14(11-17)19-12-20(15)13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11,18H2,(H,21,22)
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n/an/a 7.10E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of TAF1a in human plasma assessed as clot lysis


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50211114
PNG
((-)-(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydro...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 90 mins followed by 10-fold dilution and ...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008270
PNG
(CHEMBL3235131)
Show SMILES CCCn1cnc(CC(NCCN)C(O)=O)c1
Show InChI InChI=1S/C11H20N4O2/c1-2-5-15-7-9(14-8-15)6-10(11(16)17)13-4-3-12/h7-8,10,13H,2-6,12H2,1H3,(H,16,17)
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n/an/a 8.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of TAF1a in human plasma assessed as clot lysis


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50004704
PNG
((+)-cis-Diltiazem | (2S,3S)-5-(2-(dimethylamino)et...)
Show SMILES COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O |r|
Show InChI InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
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n/an/a 8.10E+3n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by 10-fold dilution a...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50211114
PNG
((-)-(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydro...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1
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n/an/a 8.30E+3n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by substrate addition by...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50211114
PNG
((-)-(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydro...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1
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n/an/a 9.20E+3n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 90 mins followed by substrate addition by...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50004704
PNG
((+)-cis-Diltiazem | (2S,3S)-5-(2-(dimethylamino)et...)
Show SMILES COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O |r|
Show InChI InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
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n/an/a 9.60E+3n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 90 mins followed by substrate addition...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50004704
PNG
((+)-cis-Diltiazem | (2S,3S)-5-(2-(dimethylamino)et...)
Show SMILES COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O |r|
Show InChI InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by 10-fold dilution and ...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50008275
PNG
(CHEMBL3235136)
Show SMILES NCCCC1(CCc2c(C1)ncn2CCC1CCC(CC1)C1CCCCC1)C(O)=O |(12.03,-18.01,;11.64,-19.5,;10.15,-19.91,;9.76,-21.4,;8.28,-21.8,;8.28,-20.26,;6.95,-19.48,;5.61,-20.25,;5.62,-21.8,;6.95,-22.56,;4.15,-22.29,;3.24,-21.04,;4.14,-19.78,;3.66,-18.32,;4.68,-17.17,;4.2,-15.71,;5.22,-14.56,;4.74,-13.1,;3.23,-12.78,;2.2,-13.93,;2.68,-15.4,;2.75,-11.32,;3.78,-10.18,;3.31,-8.72,;1.8,-8.39,;.77,-9.54,;1.25,-11.01,;9.04,-23.13,;8.26,-24.46,;10.58,-23.14,)|
Show InChI InChI=1S/C25H41N3O2/c26-15-4-13-25(24(29)30)14-11-23-22(17-25)27-18-28(23)16-12-19-7-9-21(10-8-19)20-5-2-1-3-6-20/h18-21H,1-17,26H2,(H,29,30)
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n/an/a 1.60E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of TAF1a in human plasma assessed as clot lysis


Bioorg Med Chem 22: 2261-8 (2014)


Article DOI: 10.1016/j.bmc.2014.02.010
BindingDB Entry DOI: 10.7270/Q2DZ09TG
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50004704
PNG
((+)-cis-Diltiazem | (2S,3S)-5-(2-(dimethylamino)et...)
Show SMILES COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O |r|
Show InChI InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 90 mins followed by substrate addition by...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50211114
PNG
((-)-(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydro...)
Show SMILES CCOc1ccc(cc1)-n1c(nc2ncccc2c1=O)[C@@H](C)N(Cc1cccnc1)C(=O)Cc1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by substrate addition...


Drug Metab Dispos 40: 1429-40 (2012)


Article DOI: 10.1124/dmd.112.045708
BindingDB Entry DOI: 10.7270/Q23N254Q
More data for this
Ligand-Target Pair
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