Found 11 hits for monomerid = 50457086 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 |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50457086
(CHEMBL4215754)Show SMILES COCCOc1ccc(cc1F)N1CCN(CCn2c3nc(N)n4nc(nc4c3n(C)c2=O)-c2nccs2)CC1 Show InChI InChI=1S/C25H29FN10O3S/c1-32-19-21(30-24(27)36-22(19)29-20(31-36)23-28-5-14-40-23)35(25(32)37)11-8-33-6-9-34(10-7-33)16-3-4-18(17(26)15-16)39-13-12-38-2/h3-5,14-15H,6-13H2,1-2H3,(H2,27,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 ... |
ACS Med Chem Lett 8: 835-840 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00175 BindingDB Entry DOI: 10.7270/Q2571FMD |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50457086
(CHEMBL4215754)Show SMILES COCCOc1ccc(cc1F)N1CCN(CCn2c3nc(N)n4nc(nc4c3n(C)c2=O)-c2nccs2)CC1 Show InChI InChI=1S/C25H29FN10O3S/c1-32-19-21(30-24(27)36-22(19)29-20(31-36)23-28-5-14-40-23)35(25(32)37)11-8-33-6-9-34(10-7-33)16-3-4-18(17(26)15-16)39-13-12-38-2/h3-5,14-15H,6-13H2,1-2H3,(H2,27,30) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Antagonist activity at rat A2A receptor assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 mins followed by CGS-21680 addition m... |
ACS Med Chem Lett 8: 835-840 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00175 BindingDB Entry DOI: 10.7270/Q2571FMD |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50457086
(CHEMBL4215754)Show SMILES COCCOc1ccc(cc1F)N1CCN(CCn2c3nc(N)n4nc(nc4c3n(C)c2=O)-c2nccs2)CC1 Show InChI InChI=1S/C25H29FN10O3S/c1-32-19-21(30-24(27)36-22(19)29-20(31-36)23-28-5-14-40-23)35(25(32)37)11-8-33-6-9-34(10-7-33)16-3-4-18(17(26)15-16)39-13-12-38-2/h3-5,14-15H,6-13H2,1-2H3,(H2,27,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay |
ACS Med Chem Lett 8: 835-840 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00175 BindingDB Entry DOI: 10.7270/Q2571FMD |
More data for this Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50457086
(CHEMBL4215754)Show SMILES COCCOc1ccc(cc1F)N1CCN(CCn2c3nc(N)n4nc(nc4c3n(C)c2=O)-c2nccs2)CC1 Show InChI InChI=1S/C25H29FN10O3S/c1-32-19-21(30-24(27)36-22(19)29-20(31-36)23-28-5-14-40-23)35(25(32)37)11-8-33-6-9-34(10-7-33)16-3-4-18(17(26)15-16)39-13-12-38-2/h3-5,14-15H,6-13H2,1-2H3,(H2,27,30) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Displacement of [3H]-DPCPX from human A1 receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay |
ACS Med Chem Lett 8: 835-840 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00175 BindingDB Entry DOI: 10.7270/Q2571FMD |
More data for this Ligand-Target Pair | |
Adenosine receptor A2b
(Homo sapiens (Human)) | BDBM50457086
(CHEMBL4215754)Show SMILES COCCOc1ccc(cc1F)N1CCN(CCn2c3nc(N)n4nc(nc4c3n(C)c2=O)-c2nccs2)CC1 Show InChI InChI=1S/C25H29FN10O3S/c1-32-19-21(30-24(27)36-22(19)29-20(31-36)23-28-5-14-40-23)35(25(32)37)11-8-33-6-9-34(10-7-33)16-3-4-18(17(26)15-16)39-13-12-38-2/h3-5,14-15H,6-13H2,1-2H3,(H2,27,30) | NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Displacement of [3H]-MRS-1754 from human A2B receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay |
ACS Med Chem Lett 8: 835-840 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00175 BindingDB Entry DOI: 10.7270/Q2571FMD |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50457086
(CHEMBL4215754)Show SMILES COCCOc1ccc(cc1F)N1CCN(CCn2c3nc(N)n4nc(nc4c3n(C)c2=O)-c2nccs2)CC1 Show InChI InChI=1S/C25H29FN10O3S/c1-32-19-21(30-24(27)36-22(19)29-20(31-36)23-28-5-14-40-23)35(25(32)37)11-8-33-6-9-34(10-7-33)16-3-4-18(17(26)15-16)39-13-12-38-2/h3-5,14-15H,6-13H2,1-2H3,(H2,27,30) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of CYP2C9 (unknown origin) |
ACS Med Chem Lett 8: 835-840 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00175 BindingDB Entry DOI: 10.7270/Q2571FMD |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50457086
(CHEMBL4215754)Show SMILES COCCOc1ccc(cc1F)N1CCN(CCn2c3nc(N)n4nc(nc4c3n(C)c2=O)-c2nccs2)CC1 Show InChI InChI=1S/C25H29FN10O3S/c1-32-19-21(30-24(27)36-22(19)29-20(31-36)23-28-5-14-40-23)35(25(32)37)11-8-33-6-9-34(10-7-33)16-3-4-18(17(26)15-16)39-13-12-38-2/h3-5,14-15H,6-13H2,1-2H3,(H2,27,30) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 (unknown origin) |
ACS Med Chem Lett 8: 835-840 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00175 BindingDB Entry DOI: 10.7270/Q2571FMD |
More data for this Ligand-Target Pair | |
Nuclear receptor subfamily 1 group I member 2
(Homo sapiens (Human)) | BDBM50457086
(CHEMBL4215754)Show SMILES COCCOc1ccc(cc1F)N1CCN(CCn2c3nc(N)n4nc(nc4c3n(C)c2=O)-c2nccs2)CC1 Show InChI InChI=1S/C25H29FN10O3S/c1-32-19-21(30-24(27)36-22(19)29-20(31-36)23-28-5-14-40-23)35(25(32)37)11-8-33-6-9-34(10-7-33)16-3-4-18(17(26)15-16)39-13-12-38-2/h3-5,14-15H,6-13H2,1-2H3,(H2,27,30) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | n/a | >6.00E+4 | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Transactivation of recombinant human PXR expressed in HepG2 cells after 42 hrs by dual luciferase reporter gene assay |
ACS Med Chem Lett 8: 835-840 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00175 BindingDB Entry DOI: 10.7270/Q2571FMD |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50457086
(CHEMBL4215754)Show SMILES COCCOc1ccc(cc1F)N1CCN(CCn2c3nc(N)n4nc(nc4c3n(C)c2=O)-c2nccs2)CC1 Show InChI InChI=1S/C25H29FN10O3S/c1-32-19-21(30-24(27)36-22(19)29-20(31-36)23-28-5-14-40-23)35(25(32)37)11-8-33-6-9-34(10-7-33)16-3-4-18(17(26)15-16)39-13-12-38-2/h3-5,14-15H,6-13H2,1-2H3,(H2,27,30) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of CYP1A2 (unknown origin) |
ACS Med Chem Lett 8: 835-840 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00175 BindingDB Entry DOI: 10.7270/Q2571FMD |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50457086
(CHEMBL4215754)Show SMILES COCCOc1ccc(cc1F)N1CCN(CCn2c3nc(N)n4nc(nc4c3n(C)c2=O)-c2nccs2)CC1 Show InChI InChI=1S/C25H29FN10O3S/c1-32-19-21(30-24(27)36-22(19)29-20(31-36)23-28-5-14-40-23)35(25(32)37)11-8-33-6-9-34(10-7-33)16-3-4-18(17(26)15-16)39-13-12-38-2/h3-5,14-15H,6-13H2,1-2H3,(H2,27,30) | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of CYP2D6 (unknown origin) |
ACS Med Chem Lett 8: 835-840 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00175 BindingDB Entry DOI: 10.7270/Q2571FMD |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50457086
(CHEMBL4215754)Show SMILES COCCOc1ccc(cc1F)N1CCN(CCn2c3nc(N)n4nc(nc4c3n(C)c2=O)-c2nccs2)CC1 Show InChI InChI=1S/C25H29FN10O3S/c1-32-19-21(30-24(27)36-22(19)29-20(31-36)23-28-5-14-40-23)35(25(32)37)11-8-33-6-9-34(10-7-33)16-3-4-18(17(26)15-16)39-13-12-38-2/h3-5,14-15H,6-13H2,1-2H3,(H2,27,30) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Inhibition of CYP2C19 (unknown origin) |
ACS Med Chem Lett 8: 835-840 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00175 BindingDB Entry DOI: 10.7270/Q2571FMD |
More data for this Ligand-Target Pair | |