Found 25 hits of ec50 for UniProtKB: P05177 Target/Host (Institution) | Ligand | Target/Host 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 | pH | Temp °C |
Cytochrome P450 1A2
(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 | 460 | n/a | n/a | n/a | n/a |
Washington University School of Medicine
Curated by ChEMBL
| Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin 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 1A2
(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 CYP1A2 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 1A2
(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 1A2
(Homo sapiens (Human)) | BDBM50448495
(CHEMBL3126836)Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CN(Cc1ccccc1)C2)C(=O)NS(=O)(=O)N(C)C |TLB:27:29:42.34.33:31,THB:35:34:29:31| Show InChI InChI=1S/C41H47N5O5S/c1-43(2)52(49,50)42-39(47)28-14-16-33-36(18-28)45-25-41(40(48)46-29-19-30(46)24-44(23-29)22-26-10-6-4-7-11-26)21-35(41)34-20-31(51-3)15-17-32(34)38(45)37(33)27-12-8-5-9-13-27/h4,6-7,10-11,14-18,20,27,29-30,35H,5,8-9,12-13,19,21-25H2,1-3H3,(H,42,47) | 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 | >1.30E+4 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description Inhibition of CYP1A2 in human liver microsomes after 30 mins in presence of NADPH |
J Med Chem 57: 1855-79 (2014)
Article DOI: 10.1021/jm4016894 BindingDB Entry DOI: 10.7270/Q2V989JD |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A2
(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 | 2.08E+4 | n/a | n/a | n/a | n/a |
Washington University School of Medicine
Curated by ChEMBL
| Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin 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 1A2
(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 | 2.39E+4 | n/a | n/a | n/a | n/a |
Seoul National University
Curated by ChEMBL
| Assay Description Inhibition of human CYP1A2 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 1A2
(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 | 3.50E+4 | n/a | n/a | n/a | n/a |
Kalypsys, Inc
Curated by ChEMBL
| Assay Description Inhibition of human CYP1A2 |
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 1A2
(Homo sapiens (Human)) | BDBM50448496
(CHEMBL3126835)Show SMILES CCN1CC2CC(C1)N2C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(cc3n1C2)C(=O)NS(=O)(=O)N(C)C |r,TLB:9:8:3.2.7:5,1:2:8:5| Show InChI InChI=1S/C36H45N5O5S/c1-5-39-19-24-16-25(20-39)41(24)35(43)36-18-30(36)29-17-26(46-4)12-14-27(29)33-32(22-9-7-6-8-10-22)28-13-11-23(15-31(28)40(33)21-36)34(42)37-47(44,45)38(2)3/h11-15,17,22,24-25,30H,5-10,16,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,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 | >4.00E+4 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description Inhibition of CYP1A2 in human liver microsomes after 30 mins in presence of NADPH |
J Med Chem 57: 1855-79 (2014)
Article DOI: 10.1021/jm4016894 BindingDB Entry DOI: 10.7270/Q2V989JD |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50448497
(CHEMBL3126834)Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3C[C@]3(C[C@H]3c2c1)C(=O)N1C2CC1CN(C)C2)C(=O)NS(=O)(=O)N(C)C |r,TLB:27:29:36.34.33:31,THB:35:34:29:31| Show InChI InChI=1S/C35H43N5O5S/c1-37(2)46(43,44)36-33(41)22-10-12-27-30(14-22)39-20-35(34(42)40-23-15-24(40)19-38(3)18-23)17-29(35)28-16-25(45-4)11-13-26(28)32(39)31(27)21-8-6-5-7-9-21/h10-14,16,21,23-24,29H,5-9,15,17-20H2,1-4H3,(H,36,41)/t23?,24?,29-,35-/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 | >4.00E+4 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description Inhibition of CYP1A2 in human liver microsomes after 30 mins in presence of NADPH |
J Med Chem 57: 1855-79 (2014)
Article DOI: 10.1021/jm4016894 BindingDB Entry DOI: 10.7270/Q2V989JD |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50448494
(CHEMBL3126657)Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CNC2)C(=O)NS(=O)(=O)N(C)C |TLB:27:29:35.34.33:31| Show InChI InChI=1S/C34H41N5O5S/c1-37(2)45(42,43)36-32(40)21-9-11-26-29(13-21)38-19-34(33(41)39-22-14-23(39)18-35-17-22)16-28(34)27-15-24(44-3)10-12-25(27)31(38)30(26)20-7-5-4-6-8-20/h9-13,15,20,22-23,28,35H,4-8,14,16-19H2,1-3H3,(H,36,40) | 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 | >4.00E+4 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description Inhibition of CYP1A2 in human liver microsomes after 30 mins in presence of NADPH |
J Med Chem 57: 1855-79 (2014)
Article DOI: 10.1021/jm4016894 BindingDB Entry DOI: 10.7270/Q2V989JD |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50451549
(CHEMBL4207737)Show InChI InChI=1S/C17H17FN4O2S/c1-8-9(2)21-22-17-13(8)14(19)15(25-17)16(23)20-7-10-4-5-12(24-3)11(18)6-10/h4-6H,7,19H2,1-3H3,(H,20,23) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid UniChem
| | n/a | n/a | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | |
Cytochrome P450 1A2
(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 CYP1A2 (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 1A2
(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 CYP1A2 in human liver microsomes using phenacetin 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 1A2
(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 CYP1A2 (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 1A2
(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 CYP1A2 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 1A2
(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 | 7.88E+4 | n/a | n/a | n/a | n/a |
Seoul National University
Curated by ChEMBL
| Assay Description Inhibition of human CYP1A2 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 1A2
(Homo sapiens (Human)) | BDBM50437753
(CHEMBL2409564)Show SMILES OC(=O)CC1CCC(CC1)c1ccc(cc1)-c1nc2ccc(NC(=O)c3nc(oc3C(F)(F)F)-c3ccccc3)cc2[nH]1 |(55.73,-27.91,;54.2,-27.92,;53.41,-26.59,;53.44,-29.26,;51.9,-29.27,;51.14,-30.61,;49.6,-30.63,;48.82,-29.3,;49.57,-27.96,;51.11,-27.95,;47.28,-29.32,;46.53,-30.67,;44.99,-30.68,;44.2,-29.35,;44.95,-28.02,;46.49,-27.99,;42.67,-29.37,;41.78,-30.63,;40.31,-30.17,;38.97,-30.95,;37.64,-30.19,;37.64,-28.65,;36.3,-27.89,;34.97,-28.66,;34.98,-30.2,;33.63,-27.9,;32.24,-28.53,;31.2,-27.4,;31.96,-26.06,;33.47,-26.37,;34.61,-25.34,;36.08,-25.81,;34.29,-23.83,;35.93,-24.55,;29.67,-27.56,;28.76,-26.32,;27.23,-26.49,;26.61,-27.9,;27.53,-29.15,;29.06,-28.97,;38.96,-27.87,;40.29,-28.63,;41.76,-28.14,)| Show InChI InChI=1S/C32H27F3N4O4/c33-32(34,35)28-27(39-31(43-28)22-4-2-1-3-5-22)30(42)36-23-14-15-24-25(17-23)38-29(37-24)21-12-10-20(11-13-21)19-8-6-18(7-9-19)16-26(40)41/h1-5,10-15,17-19H,6-9,16H2,(H,36,42)(H,37,38)(H,40,41) | 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 |
Korea Research Institute of Chemical Technology
Curated by ChEMBL
| Assay Description Induction of CYP1A2 (unknown origin) |
Bioorg Med Chem Lett 23: 4713-8 (2013)
Article DOI: 10.1016/j.bmcl.2013.05.081 BindingDB Entry DOI: 10.7270/Q21J9C63 |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A2
(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 CYP1A2 (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 1A2
(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 | >1.00E+5 | n/a | n/a | n/a | n/a |
Seoul National University
Curated by ChEMBL
| Assay Description Inhibition of human CYP1A2 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 1A2
(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 CYP1A2 (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 1A2
(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 | >1.00E+5 | n/a | n/a | n/a | n/a |
Kalypsys, Inc
Curated by ChEMBL
| Assay Description Inhibition of human CYP1A2 |
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 1A2
(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 | >1.00E+5 | n/a | n/a | n/a | n/a |
Kalypsys, Inc
Curated by ChEMBL
| Assay Description Inhibition of human CYP1A2 |
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 1A2
(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 CYP1A2 |
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 1A2
(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 | >1.00E+5 | n/a | n/a | n/a | n/a |
Seoul National University
Curated by ChEMBL
| Assay Description Inhibition of human CYP1A2 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 1A2
(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 | >1.00E+5 | n/a | n/a | n/a | n/a |
Seoul National University
Curated by ChEMBL
| Assay Description Inhibition of human CYP1A2 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 | |