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Compile Data Set for Download or QSAR

Found 53 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A5 (CYP3A5)' AND taxid = 9606   
Target
(Institution)
LigandTarget
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 3A5 (CYP3A5)


(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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120n/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 3A5


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(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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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 3A5 measured by testosterone hydroxylation


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(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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570n/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 3A5 measured by testosterone hydroxylation


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(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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829n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A5 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 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50081468
PNG
(CHEMBL3422028)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C24H25NO3/c1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h3-14,26-27H,2,15-16,25H2,1H3/b24-23+
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855n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A5 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 3A5 (CYP3A5)


(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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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...


Citation and Details
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
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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50030448
PNG
(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Show SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
Show InChI InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
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2.69E+3n/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
Reversible competitive inhibition of human CYP3A5-mediated 1'-OH midazolam formation in human liver microsomes after 7.5 mins by nonlinear regression...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50121977
PNG
(2-(3,4-Dimethoxy-phenyl)-5-[2-(3,4-dimethoxy-pheny...)
Show SMILES COc1ccc(CCNCCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3
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4.53E+3n/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 3A5 measured by testosterone hydroxylation


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50310823
PNG
(CHEMBL1078442 | bergamottin)
Show SMILES CC(C)=CCC\C(C)=C\COc1c2ccoc2cc2oc(=O)ccc12
Show InChI InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
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2.00E+4n/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 3A5


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB | Lapatinib | N-{...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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3.76E+4n/an/an/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A5 using testosterone as substrate assessed as testosterone 6-beta-hydroxylation preincubated up to 30 mins with ...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C
Show InChI InChI=1/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/s2
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n/an/a>50n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A5 (unknown origin)


J Med Chem 58: 8200-15 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM151585
PNG
(US8987315, Ketoconazole | US9180183, Ketoconazole ...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1/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
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US Patent
n/an/a 120n/an/an/an/an/an/a



Telormedix SA

US Patent


Assay Description
The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds w...


US Patent US9173935 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A5


(Homo sapiens (Human))
BDBM151585
PNG
(US8987315, Ketoconazole | US9180183, Ketoconazole ...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1/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
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n/an/a 120n/an/an/an/an/an/a



Telormedix SA

US Patent


Assay Description
The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds w...


US Patent US9180183 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50030448
PNG
(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Show SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
Show InChI InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
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n/an/a 140n/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
Inhibition of human CYP3A5 expressed in supersomes assessed inhibition of 1'-OH midazolam formation preincubated with compound before substrate addit...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50081468
PNG
(CHEMBL3422028)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C24H25NO3/c1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h3-14,26-27H,2,15-16,25H2,1H3/b24-23+
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n/an/a 556n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A5 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 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50030448
PNG
(8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | CHEMBL269732 ...)
Show SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
Show InChI InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
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n/an/a 630n/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
Inhibition of human CYP3A5 expressed in supersomes assessed inhibition of 1'-OH midazolam formation by LC-MS method


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(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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n/an/a 723n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A5 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 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50113995
PNG
(CHEMBL3605542)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1cccnc1
Show InChI InChI=1/C17H17F3N4O2S/c1-3-24-15-9-12(17(18,19)20)6-7-14(15)22-16(24)11(2)23-27(25,26)13-5-4-8-21-10-13/h4-11,23H,3H2,1-2H3/t11-/s2
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n/an/a 830n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A5 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364653
PNG
(CHEMBL1951443)
Show SMILES CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ccncc2)c1
Show InChI InChI=1S/C22H22N4O2/c1-15(2)24-21(27)18-4-3-5-20(14-18)26-22(28)25-19-8-6-16(7-9-19)17-10-12-23-13-11-17/h3-15H,1-2H3,(H,24,27)(H2,25,26,28)
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n/an/a 980n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364661
PNG
(CHEMBL1951339)
Show SMILES CC(C)N(C(C)C)C(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ccnc3nc[nH]c23)c1
Show InChI InChI=1S/C26H28N6O2/c1-16(2)32(17(3)4)25(33)19-6-5-7-21(14-19)31-26(34)30-20-10-8-18(9-11-20)22-12-13-27-24-23(22)28-15-29-24/h5-17H,1-4H3,(H,27,28,29)(H2,30,31,34)
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n/an/a 1.60E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364645
PNG
(CHEMBL1951342)
Show SMILES O=C(Nc1ccc(cc1)-c1ccnc2nc[nH]c12)Nc1cccc(c1)C(=O)N1CCCCC1
Show InChI InChI=1S/C25H24N6O2/c32-24(31-13-2-1-3-14-31)18-5-4-6-20(15-18)30-25(33)29-19-9-7-17(8-10-19)21-11-12-26-23-22(21)27-16-28-23/h4-12,15-16H,1-3,13-14H2,(H,26,27,28)(H2,29,30,33)
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n/an/a 5.50E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364627
PNG
(CHEMBL1951322)
Show SMILES Clc1ccccc1NC(=O)Nc1ccc(cc1)-c1ccnc2nc[nH]c12
Show InChI InChI=1S/C19H14ClN5O/c20-15-3-1-2-4-16(15)25-19(26)24-13-7-5-12(6-8-13)14-9-10-21-18-17(14)22-11-23-18/h1-11H,(H,21,22,23)(H2,24,25,26)
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n/an/a 6.10E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364657
PNG
(CHEMBL1951447)
Show SMILES COc1cccc(c1)-c1ccc(NC(=O)Nc2ccc(cc2)-c2ccnc3nc[nH]c23)cc1
Show InChI InChI=1S/C26H21N5O2/c1-33-22-4-2-3-19(15-22)17-5-9-20(10-6-17)30-26(32)31-21-11-7-18(8-12-21)23-13-14-27-25-24(23)28-16-29-25/h2-16H,1H3,(H,27,28,29)(H2,30,31,32)
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n/an/a 6.80E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364644
PNG
(CHEMBL1951341)
Show SMILES O=C(Nc1ccc(cc1)-c1ccnc2nc[nH]c12)Nc1cccc(c1)C(=O)NC1CCCC1
Show InChI InChI=1S/C25H24N6O2/c32-24(29-18-5-1-2-6-18)17-4-3-7-20(14-17)31-25(33)30-19-10-8-16(9-11-19)21-12-13-26-23-22(21)27-15-28-23/h3-4,7-15,18H,1-2,5-6H2,(H,29,32)(H,26,27,28)(H2,30,31,33)
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n/an/a 6.90E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364650
PNG
(CHEMBL1951347)
Show SMILES CCc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(c4)C(=O)NC(C)C)cc3)c12
Show InChI InChI=1S/C25H26N6O2/c1-4-16-13-26-23-21(16)22(27-14-28-23)17-8-10-19(11-9-17)30-25(33)31-20-7-5-6-18(12-20)24(32)29-15(2)3/h5-15H,4H2,1-3H3,(H,29,32)(H,26,27,28)(H2,30,31,33)
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n/an/a 8.10E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364642
PNG
(CHEMBL1951338)
Show SMILES CCN(CC)C(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ccnc3nc[nH]c23)c1
Show InChI InChI=1S/C24H24N6O2/c1-3-30(4-2)23(31)17-6-5-7-19(14-17)29-24(32)28-18-10-8-16(9-11-18)20-12-13-25-22-21(20)26-15-27-22/h5-15H,3-4H2,1-2H3,(H,25,26,27)(H2,28,29,32)
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n/an/a 8.60E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM189322
PNG
(US9173935, SC12)
Show SMILES CCCCCCCCCCCC(=O)OCC(CCP(O)(=O)OCCNC(=O)c1ccc(Cn2c3nc(OCCOC)nc(N)c3[nH]c2=O)cc1)OC(=O)CCCCCCCCCCC
Show InChI InChI=1/C46H74N6O11P/c1-4-6-8-10-12-14-16-18-20-22-39(53)61-35-38(63-40(54)23-21-19-17-15-13-11-9-7-5-2)28-33-64(57,58)62-30-29-48-44(55)37-26-24-36(25-27-37)34-52-43-41(49-46(52)56)42(47)50-45(51-43)60-32-31-59-3/h24-27,38H,4-23,28-35H2,1-3H3,(H,48,55)(H,49,56)(H2,47,50,51)
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n/an/a 1.05E+4n/an/an/an/an/an/a



Telormedix SA

US Patent


Assay Description
The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds w...


US Patent US9173935 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A5


(Homo sapiens (Human))
BDBM190404
PNG
(US9180183, SC12)
Show SMILES CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCNC(=O)c1ccc(Cn2c3nc(OCCOC)nc(N)c3[nH]c2=O)cc1)OC(=O)CCCCCCCCCCC
Show InChI InChI=1/C45H72N6O12P/c1-4-6-8-10-12-14-16-18-20-22-38(52)60-33-37(63-39(53)23-21-19-17-15-13-11-9-7-5-2)34-62-64(56,57)61-29-28-47-43(54)36-26-24-35(25-27-36)32-51-42-40(48-45(51)55)41(46)49-44(50-42)59-31-30-58-3/h24-27,37H,4-23,28-34H2,1-3H3,(H,47,54)(H,48,55)(H2,46,49,50)
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n/an/a 1.05E+4n/an/an/an/an/an/a



Telormedix SA

US Patent


Assay Description
The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds w...


US Patent US9180183 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364628
PNG
(CHEMBL1951323)
Show SMILES Fc1cccc(NC(=O)Nc2ccc(cc2)-c2ccnc3nc[nH]c23)c1
Show InChI InChI=1S/C19H14FN5O/c20-13-2-1-3-15(10-13)25-19(26)24-14-6-4-12(5-7-14)16-8-9-21-18-17(16)22-11-23-18/h1-11H,(H,21,22,23)(H2,24,25,26)
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n/an/a 1.14E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364630
PNG
(CHEMBL1951325)
Show SMILES Brc1cccc(NC(=O)Nc2ccc(cc2)-c2ccnc3nc[nH]c23)c1
Show InChI InChI=1S/C19H14BrN5O/c20-13-2-1-3-15(10-13)25-19(26)24-14-6-4-12(5-7-14)16-8-9-21-18-17(16)22-11-23-18/h1-11H,(H,21,22,23)(H2,24,25,26)
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n/an/a 1.14E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364658
PNG
(CHEMBL1951448)
Show SMILES O=C(Nc1ccc(cc1)-c1ccnc2nc[nH]c12)Nc1ccc(cc1)-c1cccc2ccccc12
Show InChI InChI=1S/C29H21N5O/c35-29(34-23-14-10-21(11-15-23)26-16-17-30-28-27(26)31-18-32-28)33-22-12-8-20(9-13-22)25-7-3-5-19-4-1-2-6-24(19)25/h1-18H,(H,30,31,32)(H2,33,34,35)
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n/an/a 1.30E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
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
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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n/an/a 1.70E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible inhibition of midazolam 1'-hydroxylase activity of human recombinant CYP3A5 harboring human P450 oxidoreductase and b5


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50113980
PNG
(CHEMBL3605557)
Show SMILES CCn1c(nc2cnc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N
Show InChI InChI=1/C17H15F3N6O2S/c1-3-26-14-6-15(17(18,19)20)23-9-13(14)24-16(26)10(2)25-29(27,28)12-5-4-11(7-21)22-8-12/h4-6,8-10,25H,3H2,1-2H3/t10-/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A5 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50113979
PNG
(CHEMBL3605558)
Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N
Show InChI InChI=1/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A5 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364639
PNG
(CHEMBL1951335)
Show SMILES CCNC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ccnc3nc[nH]c23)c1
Show InChI InChI=1S/C22H20N6O2/c1-2-23-21(29)15-4-3-5-17(12-15)28-22(30)27-16-8-6-14(7-9-16)18-10-11-24-20-19(18)25-13-26-20/h3-13H,2H2,1H3,(H,23,29)(H,24,25,26)(H2,27,28,30)
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n/an/a 2.03E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364655
PNG
(CHEMBL1951445)
Show SMILES Oc1ccc(cc1)-c1ccc(NC(=O)Nc2ccc(cc2)-c2ccnc3nc[nH]c23)cc1
Show InChI InChI=1S/C25H19N5O2/c31-21-11-5-17(6-12-21)16-1-7-19(8-2-16)29-25(32)30-20-9-3-18(4-10-20)22-13-14-26-24-23(22)27-15-28-24/h1-15,31H,(H,26,27,28)(H2,29,30,32)
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n/an/a 2.10E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364633
PNG
(CHEMBL1951328)
Show SMILES [O-][N+](=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ccnc3nc[nH]c23)c1
Show InChI InChI=1S/C19H14N6O3/c26-19(24-14-2-1-3-15(10-14)25(27)28)23-13-6-4-12(5-7-13)16-8-9-20-18-17(16)21-11-22-18/h1-11H,(H,20,21,22)(H2,23,24,26)
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n/an/a 3.15E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50386200
PNG
(CHEMBL2043240)
Show SMILES NC(=O)CS(=O)Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H13Cl2NO3S/c16-12-6-5-11(7-13(12)17)21-14-4-2-1-3-10(14)8-22(20)9-15(18)19/h1-7H,8-9H2,(H2,18,19)
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n/an/a 3.20E+4n/an/an/an/an/an/a



Cephalon (France)

Curated by ChEMBL


Assay Description
Inhibition of CYP3A5


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364654
PNG
(CHEMBL1951444)
Show SMILES O=C(Nc1ccc(cc1)-c1ccc(cc1)C#N)Nc1ccc(cc1)-c1ccnc2nc[nH]c12
Show InChI InChI=1S/C26H18N6O/c27-15-17-1-3-18(4-2-17)19-5-9-21(10-6-19)31-26(33)32-22-11-7-20(8-12-22)23-13-14-28-25-24(23)29-16-30-25/h1-14,16H,(H,28,29,30)(H2,31,32,33)
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n/an/a 3.30E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364647
PNG
(CHEMBL1951344)
Show SMILES CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ncnc3[nH]ccc23)c1
Show InChI InChI=1S/C23H22N6O2/c1-14(2)27-22(30)16-4-3-5-18(12-16)29-23(31)28-17-8-6-15(7-9-17)20-19-10-11-24-21(19)26-13-25-20/h3-14H,1-2H3,(H,27,30)(H,24,25,26)(H2,28,29,31)
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n/an/a 3.40E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50386200
PNG
(CHEMBL2043240)
Show SMILES NC(=O)CS(=O)Cc1ccccc1Oc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H13Cl2NO3S/c16-12-6-5-11(7-13(12)17)21-14-4-2-1-3-10(14)8-22(20)9-15(18)19/h1-7H,8-9H2,(H2,18,19)
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n/an/a 4.00E+4n/an/an/an/an/an/a



Cephalon (France)

Curated by ChEMBL


Assay Description
Inhibition of CYP3A5


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364651
PNG
(CHEMBL1951348)
Show SMILES CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ncnc3[nH]cc(Cl)c23)c1
Show InChI InChI=1S/C23H21ClN6O2/c1-13(2)28-22(31)15-4-3-5-17(10-15)30-23(32)29-16-8-6-14(7-9-16)20-19-18(24)11-25-21(19)27-12-26-20/h3-13H,1-2H3,(H,28,31)(H,25,26,27)(H2,29,30,32)
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n/an/a 4.40E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364631
PNG
(CHEMBL1951326)
Show SMILES O=C(Nc1ccccc1)Nc1ccc(cc1)-c1ccnc2nc[nH]c12
Show InChI InChI=1S/C19H15N5O/c25-19(23-14-4-2-1-3-5-14)24-15-8-6-13(7-9-15)16-10-11-20-18-17(16)21-12-22-18/h1-12H,(H,20,21,22)(H2,23,24,25)
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n/an/a 4.40E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50012905
PNG
(CHEMBL3261331 | USRE46024, 8)
Show SMILES CC(C)c1cc(Oc2c(Cl)cc(cc2Cl)-n2nc(C#N)c(=O)[nH]c2=O)n[nH]c1=O
Show InChI InChI=1S/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Madrigal Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A5 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364629
PNG
(CHEMBL1951324)
Show SMILES Clc1cccc(NC(=O)Nc2ccc(cc2)-c2ccnc3nc[nH]c23)c1
Show InChI InChI=1S/C19H14ClN5O/c20-13-2-1-3-15(10-13)25-19(26)24-14-6-4-12(5-7-14)16-8-9-21-18-17(16)22-11-23-18/h1-11H,(H,21,22,23)(H2,24,25,26)
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n/an/a 5.20E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364641
PNG
(CHEMBL1951337)
Show SMILES CN(C)C(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ccnc3nc[nH]c23)c1
Show InChI InChI=1S/C22H20N6O2/c1-28(2)21(29)15-4-3-5-17(12-15)27-22(30)26-16-8-6-14(7-9-16)18-10-11-23-20-19(18)24-13-25-20/h3-13H,1-2H3,(H,23,24,25)(H2,26,27,30)
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n/an/a 6.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364646
PNG
(CHEMBL1951343)
Show SMILES O=C(Nc1ccc(cc1)-c1ccnc2nc[nH]c12)Nc1cccc(c1)C(=O)N1CCOCC1
Show InChI InChI=1S/C24H22N6O3/c31-23(30-10-12-33-13-11-30)17-2-1-3-19(14-17)29-24(32)28-18-6-4-16(5-7-18)20-8-9-25-22-21(20)26-15-27-22/h1-9,14-15H,10-13H2,(H,25,26,27)(H2,28,29,32)
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n/an/a 6.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364649
PNG
(CHEMBL1951346)
Show SMILES CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)-c2ncnc3[nH]cc(C)c23)c1
Show InChI InChI=1S/C24H24N6O2/c1-14(2)28-23(31)17-5-4-6-19(11-17)30-24(32)29-18-9-7-16(8-10-18)21-20-15(3)12-25-22(20)27-13-26-21/h4-14H,1-3H3,(H,28,31)(H,25,26,27)(H2,29,30,32)
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n/an/a 6.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50364626
PNG
(CHEMBL1951321)
Show SMILES Brc1ccc(NC(=O)Nc2ccc(cc2)-c2ccnc3nc[nH]c23)cc1
Show InChI InChI=1S/C19H14BrN5O/c20-13-3-7-15(8-4-13)25-19(26)24-14-5-1-12(2-6-14)16-9-10-21-18-17(16)22-11-23-18/h1-11H,(H,21,22,23)(H2,24,25,26)
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n/an/a 6.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A5 in supersomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
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