Found 28 hits of ec50 data for polymerid = 2127 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50114574
(CHEMBL3608921)Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)cc3C(F)(F)c2c1)c1ccccc1 |r| Show InChI InChI=1S/C43H42F2N6O8/c1-58-41(56)48-35(25-11-5-3-6-12-25)39(54)50-21-9-15-33(50)37(52)46-27-17-19-29-30-20-18-28(24-32(30)43(44,45)31(29)23-27)47-38(53)34-16-10-22-51(34)40(55)36(49-42(57)59-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,46,52)(H,47,53)(H,48,56)(H,49,57)/t33-,34-,35+,36+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 976 | n/a | n/a | n/a | n/a |
Seoul National University
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 by luminometry |
Eur J Med Chem 101: 163-78 (2015)
Article DOI: 10.1016/j.ejmech.2015.06.033
BindingDB Entry DOI: 10.7270/Q28K7BWD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50114573
(CHEMBL3608920)Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)cc3C(C)(C)c2c1)c1ccccc1 |r| Show InChI InChI=1S/C45H48N6O8/c1-45(2)33-25-29(46-39(52)35-17-11-23-50(35)41(54)37(48-43(56)58-3)27-13-7-5-8-14-27)19-21-31(33)32-22-20-30(26-34(32)45)47-40(53)36-18-12-24-51(36)42(55)38(49-44(57)59-4)28-15-9-6-10-16-28/h5-10,13-16,19-22,25-26,35-38H,11-12,17-18,23-24H2,1-4H3,(H,46,52)(H,47,53)(H,48,56)(H,49,57)/t35-,36-,37+,38+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.03E+3 | n/a | n/a | n/a | n/a |
Seoul National University
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 by luminometry |
Eur J Med Chem 101: 163-78 (2015)
Article DOI: 10.1016/j.ejmech.2015.06.033
BindingDB Entry DOI: 10.7270/Q28K7BWD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50577263
(CHEMBL4850236)Show SMILES [H][C@@]12C[C@H](C[C@]1([H])CN(CC1CCOCC1)C2)Nc1ccc(nn1)-c1cc(F)cc(F)c1F |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.90E+3 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Induction of CYP3A4 in human hepatocytes |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.1c00363
BindingDB Entry DOI: 10.7270/Q22B92V4 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50198325
(CHEMBL3941014)Show SMILES [H][C@@]12C[C@]1([H])C[C@@H](C2)OC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C1CC1)C(=O)NS(=O)(=O)C1CC1)Oc1ncc(OC)c2ccc(Cl)cc12)C(C)(C)C |r| Show InChI InChI=1S/C38H48ClN5O9S/c1-37(2,3)31(41-36(48)53-23-12-20-11-21(20)13-23)34(46)44-18-24(52-33-27-14-22(39)7-10-26(27)30(51-4)17-40-33)15-29(44)32(45)42-38(16-28(38)19-5-6-19)35(47)43-54(49,50)25-8-9-25/h7,10,14,17,19-21,23-25,28-29,31H,5-6,8-9,11-13,15-16,18H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/t20-,21+,23+,24-,28+,29+,31-,38-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
J Med Chem 59: 8042-60 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00821
BindingDB Entry DOI: 10.7270/Q21J9CR8 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50575174
(Mavacamten) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.20E+3 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Induction of CYP3A4 in human hepatocytes assessed as mRNA expression incubated for 3 days by RT-RTPCR analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01290
BindingDB Entry DOI: 10.7270/Q2SF30ZX |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50114571
(CHEMBL3608915)Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(c(F)c1)-c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)OC)c2ccccc2)cc1F)c1ccccc1 |r| Show InChI InChI=1S/C42H42F2N6O8/c1-57-41(55)47-35(25-11-5-3-6-12-25)39(53)49-21-9-15-33(49)37(51)45-27-17-19-29(31(43)23-27)30-20-18-28(24-32(30)44)46-38(52)34-16-10-22-50(34)40(54)36(48-42(56)58-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t33-,34-,35+,36+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.46E+3 | n/a | n/a | n/a | n/a |
Seoul National University
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 by luminometry |
Eur J Med Chem 101: 163-78 (2015)
Article DOI: 10.1016/j.ejmech.2015.06.033
BindingDB Entry DOI: 10.7270/Q28K7BWD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM435739
(2-(2,6-dichlorophenyl)-1-((1S,3R)-3-(hydroxymethyl...)Show SMILES C[C@@H]1N([C@@H](CO)Cc2c1cccc2-c1cnn(C)c1)C(=O)Cc1c(Cl)cccc1Cl |r| Show InChI InChI=1S/C23H23Cl2N3O2/c1-14-17-5-3-6-18(15-11-26-27(2)12-15)19(17)9-16(13-29)28(14)23(30)10-20-21(24)7-4-8-22(20)25/h3-8,11-12,14,16,29H,9-10,13H2,1-2H3/t14-,16+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 3.20E+3 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01887
BindingDB Entry DOI: 10.7270/Q2862MDR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50114572
(CHEMBL3608916)Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(c(Cl)c1)-c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)OC)c2ccccc2)cc1Cl)c1ccccc1 |r| Show InChI InChI=1S/C42H42Cl2N6O8/c1-57-41(55)47-35(25-11-5-3-6-12-25)39(53)49-21-9-15-33(49)37(51)45-27-17-19-29(31(43)23-27)30-20-18-28(24-32(30)44)46-38(52)34-16-10-22-50(34)40(54)36(48-42(56)58-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t33-,34-,35+,36+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 3.99E+3 | n/a | n/a | n/a | n/a |
Seoul National University
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 by luminometry |
Eur J Med Chem 101: 163-78 (2015)
Article DOI: 10.1016/j.ejmech.2015.06.033
BindingDB Entry DOI: 10.7270/Q28K7BWD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50114568
(CHEMBL3608913)Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc2C(F)(F)F)c(c1)C(F)(F)F)c1ccccc1 |r| Show InChI InChI=1S/C44H42F6N6O8/c1-63-41(61)53-35(25-11-5-3-6-12-25)39(59)55-21-9-15-33(55)37(57)51-27-17-19-29(31(23-27)43(45,46)47)30-20-18-28(24-32(30)44(48,49)50)52-38(58)34-16-10-22-56(34)40(60)36(54-42(62)64-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,51,57)(H,52,58)(H,53,61)(H,54,62)/t33-,34-,35+,36+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 4.64E+3 | n/a | n/a | n/a | n/a |
Seoul National University
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 by luminometry |
Eur J Med Chem 101: 163-78 (2015)
Article DOI: 10.1016/j.ejmech.2015.06.033
BindingDB Entry DOI: 10.7270/Q28K7BWD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM372346
(Method A: (R)-4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13a...)Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCS(=O)(=O)CC1 |r,t:18,20| Show InChI InChI=1S/C43H67FN2O4S/c1-29(2)31-12-19-43(45-22-23-46-24-26-51(49,50)27-25-46)21-20-40(6)33(36(31)43)8-9-35-39(5)15-13-32(38(3,4)34(39)14-16-41(35,40)7)30-10-17-42(28-44,18-11-30)37(47)48/h10,13,31,33-36,45H,1,8-9,11-12,14-28H2,2-7H3,(H,47,48)/t31-,33+,34-,35+,36+,39-,40+,41+,42+,43-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00879
BindingDB Entry DOI: 10.7270/Q26W9G2J |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50509150
(LY-3154207 | Ly3154207 | Mevidalen)Show SMILES C[C@@H]1N([C@@H](CO)Cc2c(CCC(C)(C)O)cccc12)C(=O)Cc1c(Cl)cccc1Cl |r| Show InChI InChI=1S/C24H29Cl2NO3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26/h4-9,15,17,28,30H,10-14H2,1-3H3/t15-,17+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 5.50E+3 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01887
BindingDB Entry DOI: 10.7270/Q2862MDR |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50088447
((+)-Artemisinin | CHEBI:223316)Show SMILES [H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(OC(=O)[C@@H]2C)O4 |r| Show InChI InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 5.90E+3 | n/a | n/a | n/a | n/a |
University of Washington
Curated by ChEMBL
| Assay Description
Induction of CYP3A4 in human hepatocytes after 72 hrs relative to vehicle-treated control |
Drug Metab Dispos 40: 1757-64 (2012)
Article DOI: 10.1124/dmd.112.045765
BindingDB Entry DOI: 10.7270/Q2QJ7K0B |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50466069
(CHEMBL4284306)Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@@H]3CO[C@](Cn4cnnn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O |r| Show InChI InChI=1S/C34H37Cl2N9O4/c1-3-24(2)45-33(46)44(23-38-45)28-7-5-26(6-8-28)41-14-16-42(17-15-41)27-9-11-29(12-10-27)47-19-30-20-48-34(49-30,21-43-22-37-39-40-43)31-13-4-25(35)18-32(31)36/h4-13,18,22-24,30H,3,14-17,19-21H2,1-2H3/t24?,30-,34-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of human liver microsome CYP3A4 expressed in baculosomes using fluorogenic-DBOMF as substrate preincubated for 10 mins followed by substra... |
J Med Chem 61: 11158-11168 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01252
BindingDB Entry DOI: 10.7270/Q2ZG6VXV |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50348709
(CHEMBL1801062)Show SMILES Fc1cccc2c(Cn3c(nc4nccnc34)C3CC(F)(F)C3)cc(=O)[nH]c12 Show InChI InChI=1S/C19H14F3N5O/c20-13-3-1-2-12-10(6-14(28)25-15(12)13)9-27-17(11-7-19(21,22)8-11)26-16-18(27)24-5-4-23-16/h1-6,11H,7-9H2,(H,25,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.30E+4 | n/a | n/a | n/a | n/a |
Kalypsys, Inc
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 |
J Med Chem 53: 7739-55 (2010)
Article DOI: 10.1021/jm100828n
BindingDB Entry DOI: 10.7270/Q29Z9584 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM135112
(US8846657, 3.2)Show SMILES C[C@H]1CC[C@H](Cn2c(nc3cc(nc(-c4cncc(Cl)c4)c23)-c2noc(=O)[nH]2)N2CCO[C@@H]3CCC[C@@H]23)CC1 |r,wU:4.4,32.36,wD:1.0,36.39,(7.09,-3.69,;5.6,-3.29,;5.21,-1.81,;3.72,-1.41,;2.63,-2.5,;1.14,-2.1,;.74,-.61,;1.65,.64,;.74,1.88,;-.72,1.41,;-2.05,2.18,;-3.39,1.41,;-3.39,-.13,;-2.05,-.9,;-2.05,-2.44,;-.72,-3.21,;-.72,-4.75,;-2.05,-5.52,;-3.39,-4.75,;-4.72,-5.52,;-3.39,-3.21,;-.72,-.13,;-4.72,2.18,;-6.19,1.7,;-7.09,2.95,;-6.19,4.19,;-6.96,5.52,;-4.72,3.72,;3.19,.64,;3.96,-.7,;5.5,-.7,;6.27,.64,;5.5,1.97,;5.97,3.43,;4.73,4.34,;3.48,3.43,;3.96,1.97,;3.03,-3.98,;4.52,-4.38,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Activation of CYP3A4 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01524
BindingDB Entry DOI: 10.7270/Q2Z03D1V |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50507816
(Bms-986165 | Deucravacitinib)Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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MCE
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PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Induction of CYP3A4 (unknown origin) by PXR-transactivation assay |
J Med Chem 62: 8973-8995 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00444
BindingDB Entry DOI: 10.7270/Q2930XJS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50249403
(CHEMBL4091821)Show SMILES Cc1nnc2sc(C(=O)NCc3ccc(cc3)-c3cccnc3F)c(N)c2c1C Show InChI InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Induction of CYP3A4 in cryopreserved human hepatocytes measured after 48 hrs |
Bioorg Med Chem Lett 27: 2296-2301 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.043
BindingDB Entry DOI: 10.7270/Q23B62J8 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50538669
(CHEMBL4646408)Show SMILES Nc1ncnc2n(nc(Oc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCCC[C@H]1O |r| Show InChI InChI=1S/C17H17F3N6O2/c18-17(19,20)9-5-6-22-12(7-9)28-16-13-14(21)23-8-24-15(13)26(25-16)10-3-1-2-4-11(10)27/h5-8,10-11,27H,1-4H2,(H2,21,23,24)/t10-,11-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 5.00E+4 | n/a | n/a | n/a | n/a |
Washington University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 10 mins by LC-MS/MS analysis |
J Med Chem 63: 6144-6163 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00419
BindingDB Entry DOI: 10.7270/Q21C21CT |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50275377
(CHEMBL520237 | S-2-(6-(4-(3-(dimethylamino)propoxy...)Show SMILES CN(C)CCCOc1ccc(cc1)S(=O)(=O)Nc1ccc(cn1)C(=O)CSC(C)=O Show InChI InChI=1S/C20H25N3O5S2/c1-15(24)29-14-19(25)16-5-10-20(21-13-16)22-30(26,27)18-8-6-17(7-9-18)28-12-4-11-23(2)3/h5-10,13H,4,11-12,14H2,1-3H3,(H,21,22) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a |
Kalypsys, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem Lett 18: 6093-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.029
BindingDB Entry DOI: 10.7270/Q2F18ZJS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50275432
(CHEMBL487965 | S-2-(6-(1,4-dihydrobenzo[d][1,2]dio...)Show SMILES CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3COOCc3c2)nc1 Show InChI InChI=1S/C17H16N2O6S2/c1-11(20)26-10-16(21)12-3-5-17(18-7-12)19-27(22,23)15-4-2-13-8-24-25-9-14(13)6-15/h2-7H,8-10H2,1H3,(H,18,19) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a |
Kalypsys, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem Lett 18: 6093-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.10.029
BindingDB Entry DOI: 10.7270/Q2F18ZJS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50538670
(CHEMBL4642579)Show SMILES Nc1ncnc2n(nc(Oc3cc(ccn3)C#N)c12)[C@H]1C[C@H](F)C1 |r,wU:19.21,wD:21.24,(4.07,-26.23,;4.07,-27.77,;2.74,-28.54,;2.74,-30.08,;4.08,-30.85,;5.42,-30.07,;6.89,-30.54,;7.79,-29.29,;6.87,-28.04,;7.34,-26.58,;8.84,-26.25,;9.3,-24.78,;10.8,-24.45,;11.85,-25.59,;11.38,-27.06,;9.87,-27.39,;11.25,-22.99,;11.72,-21.52,;5.41,-28.53,;7.38,-32,;8.75,-32.69,;8.06,-34.07,;8.55,-35.53,;6.68,-33.38,)| Show InChI InChI=1S/C15H12FN7O/c16-9-4-10(5-9)23-14-12(13(18)20-7-21-14)15(22-23)24-11-3-8(6-17)1-2-19-11/h1-3,7,9-10H,4-5H2,(H2,18,20,21)/t9-,10- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 5.00E+4 | n/a | n/a | n/a | n/a |
Washington University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 10 mins by LC-MS/MS analysis |
J Med Chem 63: 6144-6163 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00419
BindingDB Entry DOI: 10.7270/Q21C21CT |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50538668
(CHEMBL4634455 | US11518761, Example 159)Show InChI InChI=1S/C14H11F3N6O/c15-14(16,17)7-3-4-19-9(5-7)24-13-10-11(18)20-6-21-12(10)23(22-13)8-1-2-8/h3-6,8H,1-2H2,(H2,18,20,21) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 5.00E+4 | n/a | n/a | n/a | n/a |
Washington University School of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 10 mins by LC-MS/MS analysis |
J Med Chem 63: 6144-6163 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00419
BindingDB Entry DOI: 10.7270/Q21C21CT |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50348710
(CHEMBL1801506)Show SMILES CC(C)Cc1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12 Show InChI InChI=1S/C19H17F2N5O/c1-10(2)7-14-24-18-19(23-6-5-22-18)26(14)9-11-8-15(27)25-17-12(11)3-4-13(20)16(17)21/h3-6,8,10H,7,9H2,1-2H3,(H,25,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >6.00E+4 | n/a | n/a | n/a | n/a |
Kalypsys, Inc
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 |
J Med Chem 53: 7739-55 (2010)
Article DOI: 10.1021/jm100828n
BindingDB Entry DOI: 10.7270/Q29Z9584 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50348733
(CHEMBL1801060)Show SMILES Fc1cccc2c(Cn3c(nc4nccnc34)C3CCC3)cc(=O)[nH]c12 Show InChI InChI=1S/C19H16FN5O/c20-14-6-2-5-13-12(9-15(26)23-16(13)14)10-25-18(11-3-1-4-11)24-17-19(25)22-8-7-21-17/h2,5-9,11H,1,3-4,10H2,(H,23,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >6.00E+4 | n/a | n/a | n/a | n/a |
Kalypsys, Inc
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 |
J Med Chem 53: 7739-55 (2010)
Article DOI: 10.1021/jm100828n
BindingDB Entry DOI: 10.7270/Q29Z9584 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50517935
(CHEMBL4526434)Show SMILES OC[C@H]1CC[C@@H](CC1)c1ccc(O)cc1 |r,wU:5.8,wD:2.1,(30.01,-26.44,;29.24,-27.77,;27.7,-27.77,;26.93,-26.43,;25.39,-26.43,;24.62,-27.76,;25.39,-29.1,;26.93,-29.1,;23.08,-27.76,;22.32,-26.42,;20.78,-26.42,;20.01,-27.76,;18.47,-27.76,;20.79,-29.09,;22.32,-29.09,)| Show InChI InChI=1S/C13H18O2/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12/h5-8,10-11,14-15H,1-4,9H2/t10-,11- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 8.90E+4 | n/a | n/a | n/a | n/a |
Concordia University Wisconsin
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP3A4 preincubated for 10 mins followed by NADPH addition and measured after 10 to 30 mins by P450-Glo luminescence ... |
J Med Chem 61: 4720-4738 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01601
BindingDB Entry DOI: 10.7270/Q2TH8R3Q |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50246760
(CHEMBL4075348)Show SMILES CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(N)=O)C(C)(C)O1 Show InChI InChI=1S/C16H20N4O3S/c1-15(2)7-8-10(12(17)21)14(24-11(8)16(3,4)23-15)19-13(22)9-5-6-18-20-9/h5-6H,7H2,1-4H3,(H2,17,21)(H,18,20)(H,19,22) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a |
Galapagos NV
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
J Med Chem 61: 1425-1435 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01288
BindingDB Entry DOI: 10.7270/Q2Z03BK6 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50566257
(CHEMBL4785210)Show SMILES C[C@H](O)CNC(=O)c1ncc(cc1N)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01796
BindingDB Entry DOI: 10.7270/Q2HQ43P7 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50348732
(CHEMBL1801504)Show SMILES Fc1ccc2c(Cn3c(nc4nccnc34)C3CCC3)cc(=O)[nH]c2c1F Show InChI InChI=1S/C19H15F2N5O/c20-13-5-4-12-11(8-14(27)24-16(12)15(13)21)9-26-18(10-2-1-3-10)25-17-19(26)23-7-6-22-17/h4-8,10H,1-3,9H2,(H,24,27) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a |
Kalypsys, Inc
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 |
J Med Chem 53: 7739-55 (2010)
Article DOI: 10.1021/jm100828n
BindingDB Entry DOI: 10.7270/Q29Z9584 |
More data for this
Ligand-Target Pair | |
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