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Compile Data Set for Download or QSAR

Found 177 hits of ki data for polymerid = 2127,50001079   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50351401
PNG
(CHEMBL1819091)
Show SMILES CC[C@@]1(N)CCCN(C1)c1cc2n(C)c(=O)n(C)c(=O)c2n1Cc1cc(F)ccc1C#N
Show InChI InChI=1S/C23H27FN6O2/c1-4-23(26)8-5-9-29(14-23)19-11-18-20(21(31)28(3)22(32)27(18)2)30(19)13-16-10-17(24)7-6-15(16)12-25/h6-7,10-11H,4-5,8-9,13-14,26H2,1-3H3/t23-/m1/s1
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0.0220n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes pre-incubated for 15 mins by LC/MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50351399
PNG
(CHEMBL1819089)
Show SMILES Cn1c2cc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C21H23FN6O2/c1-25-17-9-18(27-7-3-4-16(24)12-27)28(19(17)20(29)26(2)21(25)30)11-14-8-15(22)6-5-13(14)10-23/h5-6,8-9,16H,3-4,7,11-12,24H2,1-2H3/t16-/m1/s1
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0.0260n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes pre-incubated for 15 mins by LC/MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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7n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using midazolam as a substrate by LC/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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11n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using nifedipine as a substrate by LC/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50267297
PNG
(CHEMBL507731 | Methyl (S)-1-((2S,4S,5S)-5-((S)-2-(...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C
Show InChI InChI=1S/C47H60N6O6/c1-46(2,3)40(51-44(57)59-7)42(55)49-36(28-33-21-23-35(24-22-33)37-20-14-15-25-48-37)30-39(54)38(29-32-16-10-8-11-17-32)50-43(56)41(47(4,5)6)53-27-26-52(45(53)58)31-34-18-12-9-13-19-34/h8-25,36,38-41,54H,26-31H2,1-7H3,(H,49,55)(H,50,56)(H,51,57)/t36-,38-,39-,40+,41+/m0/s1
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18n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) assessed as midazolam 1'- hydroxylation


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50044424
PNG
(4-(((2S,4S)-2-((1H-imidazol-1-yl)methyl)-2-(4-chlo...)
Show SMILES Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m0/s1
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28n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for progesterone 6-beta-hydroxylase of hepatic microsomes


J Med Chem 36: 2235-7 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50300539
PNG
(CHEMBL573430 | N-((2R,3R)-2-(benzo[d][1,3]dioxol-5...)
Show SMILES COCO[C@H]([C@@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
Show InChI InChI=1S/C31H45NO8Si/c1-30(2,3)41(7,8)38-18-26-28(40-31(4,5)39-26)27(37-19-34-6)23(17-32-29(33)21-12-10-9-11-13-21)22-14-15-24-25(16-22)36-20-35-24/h9-16,23,26-28H,17-20H2,1-8H3,(H,32,33)/t23-,26-,27+,28+/m0/s1
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30n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluoresc...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50314498
PNG
(CHEMBL1089299 | N-((2S,3S)-2-(benzo[d][1,3]dioxol-...)
Show SMILES COCO[C@@H]([C@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
Show InChI InChI=1S/C31H45NO8Si/c1-30(2,3)41(7,8)38-18-26-28(40-31(4,5)39-26)27(37-19-34-6)23(17-32-29(33)21-12-10-9-11-13-21)22-14-15-24-25(16-22)36-20-35-24/h9-16,23,26-28H,17-20H2,1-8H3,(H,32,33)/t23-,26+,27+,28-/m1/s1
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30n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins ...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50044425
PNG
(4-{(2R,4R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-imidazo...)
Show SMILES Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m1/s1
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33n/an/an/an/an/an/an/an/a



Syntex Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity for progesterone 6-beta-hydroxylase of hepatic microsomes


J Med Chem 36: 2235-7 (1993)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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49n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using testosterone as a substrate by LC/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50259874
PNG
((-)-dihydroclusin | CHEMBL469916)
Show SMILES COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc3OCOc3c2)cc(OC)c1OC
Show InChI InChI=1S/C22H28O7/c1-25-20-9-15(10-21(26-2)22(20)27-3)7-17(12-24)16(11-23)6-14-4-5-18-19(8-14)29-13-28-18/h4-5,8-10,16-17,23-24H,6-7,11-13H2,1-3H3/t16-,17-/m0/s1
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54n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by (14C)formaldehyde production from (N-methyl-14C)-erythromycin


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50267295
PNG
(CHEMBL470508 | Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C
Show InChI InChI=1S/C49H65N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-25,36,38-39,41-42,57,62H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1
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66n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) assessed as midazolam 1'- hydroxylation


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50314501
PNG
(((4S,5S)-5-((1S,2S)-3-benzamido-2-(benzo[d][1,3]di...)
Show SMILES COCO[C@@H]([C@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1COS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C32H37NO10S/c1-21-10-13-24(14-11-21)44(35,36)41-18-28-30(43-32(2,3)42-28)29(40-19-37-4)25(17-33-31(34)22-8-6-5-7-9-22)23-12-15-26-27(16-23)39-20-38-26/h5-16,25,28-30H,17-20H2,1-4H3,(H,33,34)/t25-,28+,29+,30-/m1/s1
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70n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins ...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50300543
PNG
(((4S,5S)-5-((1R,2R)-3-benzamido-2-(benzo[d][1,3]di...)
Show SMILES COCO[C@H]([C@@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1COS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C32H37NO10S/c1-21-10-13-24(14-11-21)44(35,36)41-18-28-30(43-32(2,3)42-28)29(40-19-37-4)25(17-33-31(34)22-8-6-5-7-9-22)23-12-15-26-27(16-23)39-20-38-26/h5-16,25,28-30H,17-20H2,1-4H3,(H,33,34)/t25-,28-,29+,30+/m0/s1
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70n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluoresc...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50106864
PNG
((1-((1-(benzo[d][1,3]dioxol-5-ylmethyl)-1H-imidazo...)
Show SMILES CN1CCN(CC1)C(=O)c1cn(Cc2cncn2Cc2ccc3OCOc3c2)cc1-c1cccc2ccccc12
Show InChI InChI=1S/C32H31N5O3/c1-34-11-13-36(14-12-34)32(38)29-20-35(19-28(29)27-8-4-6-24-5-2-3-7-26(24)27)18-25-16-33-21-37(25)17-23-9-10-30-31(15-23)40-22-39-30/h2-10,15-16,19-21H,11-14,17-18,22H2,1H3
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80n/an/an/an/an/an/an/an/a



LG Life Sciences R&D Center

Curated by ChEMBL


Assay Description
Reversible inhibition of human CYP3A4 in liver microsomes by Dixon and Cornish-Bowden plot analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50259867
PNG
((-)-clusin | CHEMBL479701)
Show SMILES COc1cc(C[C@@H]2[C@@H](Cc3ccc4OCOc4c3)COC2O)cc(OC)c1OC
Show InChI InChI=1S/C22H26O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16,22-23H,6-7,11-12H2,1-3H3/t15-,16+,22?/m0/s1
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82n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by (14C)formaldehyde production from (N-methyl-14C)-erythromycin


Curr Drug Metab 6: 413-54 (2005)

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
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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100n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4-mediated N-demethylation in human liver microsomes


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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100n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50088503
PNG
(CHEMBL3527048)
Show SMILES Cc1ccc(cc1)-c1c(cnn1C)-c1nn(C)c2ncnc(N3CC[C@@H](C3)N3CCCCC3)c12
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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50418094
PNG
(CHEMBL1743357)
Show SMILES C\C(CCC(O)C(C)(C)OC(CC\C(C)=C\COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O)=C/COc1c2ccoc2cc2oc(=O)ccc12
Show InChI InChI=1S/C42H46O11/c1-25(15-19-49-39-27-9-13-37(44)51-33(27)23-31-29(39)17-21-47-31)7-11-35(43)42(5,6)53-36(41(3,4)46)12-8-26(2)16-20-50-40-28-10-14-38(45)52-34(28)24-32-30(40)18-22-48-32/h9-10,13-18,21-24,35-36,43,46H,7-8,11-12,19-20H2,1-6H3/b25-15+,26-16+
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130n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by nifedipine oxidation, omeprazole 3-hydroxylation and omeprazole sulfoxydation


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50241937
PNG
((-)-dihydrocubebin | CHEMBL486597 | dihydrocubebin)
Show SMILES OC[C@H](Cc1ccc2OCOc2c1)[C@H](CO)Cc1ccc2OCOc2c1
Show InChI InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1
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142n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by (14C)formaldehyde production from (N-methyl-14C)-erythromycin


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50300538
PNG
(CHEMBL574914 | N-((2R,3R)-2-(benzo[d][1,3]dioxol-5...)
Show SMILES CC(C)(C)[Si](C)(C)OC[C@@H]1OC(C)(C)O[C@H]1[C@H](O)[C@@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H41NO7Si/c1-28(2,3)38(6,7)35-17-24-26(37-29(4,5)36-24)25(31)21(16-30-27(32)19-11-9-8-10-12-19)20-13-14-22-23(15-20)34-18-33-22/h8-15,21,24-26,31H,16-18H2,1-7H3,(H,30,32)/t21-,24-,25+,26+/m0/s1
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170n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluoresc...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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170n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4-mediated testosterone-6-beta hydroxylation in human liver microsome


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (human))
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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170n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone hydroxylation


Curr Drug Metab 6: 413-54 (2005)

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
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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50241524
PNG
((-)-deoxypodorhizone | (-)-yatein | CHEMBL471067)
Show SMILES COc1cc(C[C@@H]2[C@@H](Cc3ccc4OCOc4c3)COC2=O)cc(OC)c1OC
Show InChI InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1
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177n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by (14C)formaldehyde production from (N-methyl-14C)-erythromycin


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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200n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50293601
PNG
((1S,2S,3a1S,12bS)-2-(tert-butyldimethylsilyloxy)-2...)
Show SMILES CC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C2CCN3Cc4cc5OCOc5cc4[C@H]1[C@@H]23
Show InChI InChI=1S/C24H33NO5Si/c1-14(26)29-23-20(30-31(5,6)24(2,3)4)9-15-7-8-25-12-16-10-18-19(28-13-27-18)11-17(16)21(23)22(15)25/h9-11,20-23H,7-8,12-13H2,1-6H3/t20-,21-,22+,23+/m0/s1
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210n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50314499
PNG
(CHEMBL1089300 | tert-butyl(2S,3S)-2-(benzo[d][1,3]...)
Show SMILES COCO[C@@H]([C@H](CNC(=O)OC(C)(C)C)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
Show InChI InChI=1S/C29H49NO9Si/c1-27(2,3)39-26(31)30-15-20(19-12-13-21-22(14-19)34-18-33-21)24(35-17-32-9)25-23(37-29(7,8)38-25)16-36-40(10,11)28(4,5)6/h12-14,20,23-25H,15-18H2,1-11H3,(H,30,31)/t20-,23+,24+,25-/m1/s1
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240n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins ...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50418095
PNG
(CHEMBL1743352)
Show SMILES CC(C)CN(CC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNCc1cccc(F)c1)S(=O)(=O)c1cccc(N)c1
Show InChI InChI=1S/C31H38FN5O5S/c1-22(2)20-37(43(41,42)27-13-7-12-26(33)16-27)21-29(38)28(15-23-8-4-3-5-9-23)36-31(40)19-35-30(39)18-34-17-24-10-6-11-25(32)14-24/h3-14,16,22,28,34H,15,17-21,33H2,1-2H3,(H,35,39)(H,36,40)/t28-/m1/s1
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240n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50418096
PNG
(CHEMBL1743364)
Show SMILES COc1ccc(OCCCN(C)CCOc2ccc3OCOc3c2)c(c1)C1Sc2ccccc2N1C(C)=C
Show InChI InChI=1S/C30H34N2O5S/c1-21(2)32-25-8-5-6-9-29(25)38-30(32)24-18-22(33-4)10-12-26(24)35-16-7-14-31(3)15-17-34-23-11-13-27-28(19-23)37-20-36-27/h5-6,8-13,18-19,30H,1,7,14-17,20H2,2-4H3
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250n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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260n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone hydroxylation


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50293600
PNG
((1S,2S,3a1S,12bS)-2-(tert-butyldimethylsilyloxy)-2...)
Show SMILES CC(C)(C)[Si](C)(C)O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@@H]([C@@H]23)[C@@H]1O
Show InChI InChI=1S/C22H31NO4Si/c1-22(2,3)28(4,5)27-18-8-13-6-7-23-11-14-9-16-17(26-12-25-16)10-15(14)19(20(13)23)21(18)24/h8-10,18-21,24H,6-7,11-12H2,1-5H3/t18-,19-,20+,21+/m0/s1
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260n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50117922
PNG
((1S,2S)-2-(2-((3-(1H-benzo[d]imidazol-2-yl)propyl)...)
Show SMILES COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
Show InChI InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1
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280n/an/an/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculosomes in presence of 1 mM NADPH


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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300n/an/an/an/an/an/an/an/a



University of Oslo, School of Pharmacy, P.O. Box 1068 Blindern, 0316 Oslo, Norway. rune.amundsen@farmasi.uio.no

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP3A4 in human liver microsomes


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50418093
PNG
(CHEMBL1743356)
Show SMILES C\C(CCC(OC(C)(C)C(O)CC\C(C)=C\COc1c2ccoc2cc2oc(=O)ccc12)C(C)=C)=C/COc1c2ccoc2cc2oc(=O)ccc12
Show InChI InChI=1S/C42H44O10/c1-25(2)32(11-7-26(3)15-19-48-40-28-9-13-38(44)50-35(28)23-33-30(40)17-21-46-33)52-42(5,6)37(43)12-8-27(4)16-20-49-41-29-10-14-39(45)51-36(29)24-34-31(41)18-22-47-34/h9-10,13-18,21-24,32,37,43H,1,7-8,11-12,19-20H2,2-6H3/b26-15+,27-16+
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310n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by nifedipine oxidation, omeprazole 3-hydroxylation and omeprazole sulfoxydation


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50300541
PNG
(CHEMBL583953 | tert-butyl(2R,3R)-2-(benzo[d][1,3]d...)
Show SMILES COCO[C@H]([C@@H](CNC(=O)OC(C)(C)C)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C
Show InChI InChI=1S/C29H49NO9Si/c1-27(2,3)39-26(31)30-15-20(19-12-13-21-22(14-19)34-18-33-21)24(35-17-32-9)25-23(37-29(7,8)38-25)16-36-40(10,11)28(4,5)6/h12-14,20,23-25H,15-18H2,1-11H3,(H,30,31)/t20-,23-,24+,25+/m0/s1
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320n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluoresc...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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370n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4-mediated testosterone-6-beta hydroxylation in human liver microsome


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50218812
PNG
((3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydro...)
Show SMILES O=C1OC[C@H](Cc2ccc3OCOc3c2)[C@H]1Cc1ccc2OCOc2c1
Show InChI InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1
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373n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by (14C)formaldehyde production from (N-methyl-14C)-erythromycin


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50435005
PNG
(CHEMBL2386285)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
Show InChI InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23+
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375n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as metabolism of 7-benzyloxy-4-trifluoromethylcoumarin to HFC after 30 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50418091
PNG
(CHEMBL404875)
Show SMILES COc1cc2[C@H](OC(=O)c3ccccc3)[C@@](C)(O)[C@@H](C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Show InChI InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1
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399n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by N-demethylation of erythromycin


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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480n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone hydroxylation


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50061306
PNG
((3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-m...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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480n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone hydroxylation


Curr Drug Metab 6: 413-54 (2005)

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
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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500n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50393265
PNG
(CHEMBL2152016)
Show SMILES Cc1ccc(NC(=O)c2cc(nc3ccccc23)-c2ccncc2)cc1
Show InChI InChI=1S/C22H17N3O/c1-15-6-8-17(9-7-15)24-22(26)19-14-21(16-10-12-23-13-11-16)25-20-5-3-2-4-18(19)20/h2-14H,1H3,(H,24,26)
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540n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50393263
PNG
(CHEMBL2152014)
Show SMILES COc1ccc(NC(=O)c2cc(nc3ccccc23)-c2ccncc2)cc1
Show InChI InChI=1S/C22H17N3O2/c1-27-17-8-6-16(7-9-17)24-22(26)19-14-21(15-10-12-23-13-11-15)25-20-5-3-2-4-18(19)20/h2-14H,1H3,(H,24,26)
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540n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substr...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50300542
PNG
(CHEMBL583954 | N-((2R,3R)-2-(benzo[d][1,3]dioxol-5...)
Show SMILES COCO[C@H]([C@@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C41H49NO8Si/c1-40(2,3)51(31-18-12-8-13-19-31,32-20-14-9-15-21-32)48-26-36-38(50-41(4,5)49-36)37(47-27-44-6)33(25-42-39(43)29-16-10-7-11-17-29)30-22-23-34-35(24-30)46-28-45-34/h7-24,33,36-38H,25-28H2,1-6H3,(H,42,43)/t33-,36-,37+,38+/m0/s1
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580n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline to 7-hydroxyquinoline measured every 15 mins by fluoresc...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50293603
PNG
((2S,3R,4S,4aR)-2,3,4,7-Tetrahydroxy-3,4,4a,5-tetra...)
Show SMILES O[C@H]1C=C2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1
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630n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50293603
PNG
((2S,3R,4S,4aR)-2,3,4,7-Tetrahydroxy-3,4,4a,5-tetra...)
Show SMILES O[C@H]1C=C2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1
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630n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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650n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4-mediated testosterone-6-beta hydroxylation in human liver microsome


Citation and Details
More data for this
Ligand-Target Pair
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