Found 39 hits Enz. Inhib. hit(s) with all data for entry = 50047210 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)) | BDBM50154361
(CHEMBL3775473)Show SMILES CC1(C)OC(=S)Nc2ccc(cc12)S(=O)(=O)N1c2ccccc2COc2cc(F)ccc12 Show InChI InChI=1S/C23H19FN2O4S2/c1-23(2)17-12-16(8-9-18(17)25-22(31)30-23)32(27,28)26-19-6-4-3-5-14(19)13-29-21-11-15(24)7-10-20(21)26/h3-12H,13H2,1-2H3,(H,25,31) | 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 | 363 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50154361
(CHEMBL3775473)Show SMILES CC1(C)OC(=S)Nc2ccc(cc12)S(=O)(=O)N1c2ccccc2COc2cc(F)ccc12 Show InChI InChI=1S/C23H19FN2O4S2/c1-23(2)17-12-16(8-9-18(17)25-22(31)30-23)32(27,28)26-19-6-4-3-5-14(19)13-29-21-11-15(24)7-10-20(21)26/h3-12H,13H2,1-2H3,(H,25,31) | 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 | 397 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50154368
(CHEMBL3775476)Show SMILES Fc1ccc2N(Cc3ccc4OCC(=O)Nc4c3)c3ccccc3COc2c1 Show InChI InChI=1S/C22H17FN2O3/c23-16-6-7-19-21(10-16)27-12-15-3-1-2-4-18(15)25(19)11-14-5-8-20-17(9-14)24-22(26)13-28-20/h1-10H,11-13H2,(H,24,26) | 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 | 649 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50154361
(CHEMBL3775473)Show SMILES CC1(C)OC(=S)Nc2ccc(cc12)S(=O)(=O)N1c2ccccc2COc2cc(F)ccc12 Show InChI InChI=1S/C23H19FN2O4S2/c1-23(2)17-12-16(8-9-18(17)25-22(31)30-23)32(27,28)26-19-6-4-3-5-14(19)13-29-21-11-15(24)7-10-20(21)26/h3-12H,13H2,1-2H3,(H,25,31) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 651 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged human glucocorticoid receptor LBD domain expressed in insect cells at by Gal4-based fluorescence polarization assay |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50154369
(CHEMBL3775370)Show SMILES Fc1ccc2N(c3ccccc3COc2c1)S(=O)(=O)c1ccc2OCC(=O)Nc2c1 Show InChI InChI=1S/C21H15FN2O5S/c22-14-5-7-18-20(9-14)28-11-13-3-1-2-4-17(13)24(18)30(26,27)15-6-8-19-16(10-15)23-21(25)12-29-19/h1-10H,11-12H2,(H,23,25) | 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 | 1.56E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50154362
(CHEMBL3775798)Show SMILES [H][C@]12C[C@H](CN1CCOC2)n1c2ccc(\C=C3/c4ccccc4COc4cc(F)ccc34)cc2[nH]c1=O |r| Show InChI InChI=1S/C29H26FN3O3/c30-20-6-7-24-25(23-4-2-1-3-19(23)16-36-28(24)13-20)11-18-5-8-27-26(12-18)31-29(34)33(27)21-14-22-17-35-10-9-32(22)15-21/h1-8,11-13,21-22H,9-10,14-17H2,(H,31,34)/b25-11+/t21-,22-/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 | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50154361
(CHEMBL3775473)Show SMILES CC1(C)OC(=S)Nc2ccc(cc12)S(=O)(=O)N1c2ccccc2COc2cc(F)ccc12 Show InChI InChI=1S/C23H19FN2O4S2/c1-23(2)17-12-16(8-9-18(17)25-22(31)30-23)32(27,28)26-19-6-4-3-5-14(19)13-29-21-11-15(24)7-10-20(21)26/h3-12H,13H2,1-2H3,(H,25,31) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged human progesterone receptor LBD domain expressed in insect cells by Gal4-based fluorescence polarization assay |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50154361
(CHEMBL3775473)Show SMILES CC1(C)OC(=S)Nc2ccc(cc12)S(=O)(=O)N1c2ccccc2COc2cc(F)ccc12 Show InChI InChI=1S/C23H19FN2O4S2/c1-23(2)17-12-16(8-9-18(17)25-22(31)30-23)32(27,28)26-19-6-4-3-5-14(19)13-29-21-11-15(24)7-10-20(21)26/h3-12H,13H2,1-2H3,(H,25,31) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of estrogen receptor (unknown origin) by Gal4-based luciferase assay |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50154363
(CHEMBL3774871)Show SMILES CN1CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 Show InChI InChI=1S/C28H25FN2O2/c1-31-12-10-28(11-13-31)24-9-6-18(15-25(24)30-27(28)32)14-23-21-5-3-2-4-19(21)17-33-26-16-20(29)7-8-22(23)26/h2-9,14-16H,10-13,17H2,1H3,(H,30,32)/b23-14+ | 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 | 2.83E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50154360
(CHEMBL3775389)Show SMILES CN(C)CC(=O)N1CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 Show InChI InChI=1S/C31H30FN3O3/c1-34(2)18-29(36)35-13-11-31(12-14-35)26-10-7-20(16-27(26)33-30(31)37)15-25-23-6-4-3-5-21(23)19-38-28-17-22(32)8-9-24(25)28/h3-10,15-17H,11-14,18-19H2,1-2H3,(H,33,37)/b25-15+ | 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 | 3.26E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50154361
(CHEMBL3775473)Show SMILES CC1(C)OC(=S)Nc2ccc(cc12)S(=O)(=O)N1c2ccccc2COc2cc(F)ccc12 Show InChI InChI=1S/C23H19FN2O4S2/c1-23(2)17-12-16(8-9-18(17)25-22(31)30-23)32(27,28)26-19-6-4-3-5-14(19)13-29-21-11-15(24)7-10-20(21)26/h3-12H,13H2,1-2H3,(H,25,31) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50154360
(CHEMBL3775389)Show SMILES CN(C)CC(=O)N1CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 Show InChI InChI=1S/C31H30FN3O3/c1-34(2)18-29(36)35-13-11-31(12-14-35)26-10-7-20(16-27(26)33-30(31)37)15-25-23-6-4-3-5-21(23)19-38-28-17-22(32)8-9-24(25)28/h3-10,15-17H,11-14,18-19H2,1-2H3,(H,33,37)/b25-15+ | 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 | 4.78E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50154360
(CHEMBL3775389)Show SMILES CN(C)CC(=O)N1CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 Show InChI InChI=1S/C31H30FN3O3/c1-34(2)18-29(36)35-13-11-31(12-14-35)26-10-7-20(16-27(26)33-30(31)37)15-25-23-6-4-3-5-21(23)19-38-28-17-22(32)8-9-24(25)28/h3-10,15-17H,11-14,18-19H2,1-2H3,(H,33,37)/b25-15+ | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged human glucocorticoid receptor LBD domain expressed in insect cells at by Gal4-based fluorescence polarization assay |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50154360
(CHEMBL3775389)Show SMILES CN(C)CC(=O)N1CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 Show InChI InChI=1S/C31H30FN3O3/c1-34(2)18-29(36)35-13-11-31(12-14-35)26-10-7-20(16-27(26)33-30(31)37)15-25-23-6-4-3-5-21(23)19-38-28-17-22(32)8-9-24(25)28/h3-10,15-17H,11-14,18-19H2,1-2H3,(H,33,37)/b25-15+ | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged human progesterone receptor LBD domain expressed in insect cells by Gal4-based fluorescence polarization assay |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50154368
(CHEMBL3775476)Show SMILES Fc1ccc2N(Cc3ccc4OCC(=O)Nc4c3)c3ccccc3COc2c1 Show InChI InChI=1S/C22H17FN2O3/c23-16-6-7-19-21(10-16)27-12-15-3-1-2-4-18(15)25(19)11-14-5-8-20-17(9-14)24-22(26)13-28-20/h1-10H,11-13H2,(H,24,26) | 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 | 5.54E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50154362
(CHEMBL3775798)Show SMILES [H][C@]12C[C@H](CN1CCOC2)n1c2ccc(\C=C3/c4ccccc4COc4cc(F)ccc34)cc2[nH]c1=O |r| Show InChI InChI=1S/C29H26FN3O3/c30-20-6-7-24-25(23-4-2-1-3-19(23)16-36-28(24)13-20)11-18-5-8-27-26(12-18)31-29(34)33(27)21-14-22-17-35-10-9-32(22)15-21/h1-8,11-13,21-22H,9-10,14-17H2,(H,31,34)/b25-11+/t21-,22-/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 | 5.81E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50154369
(CHEMBL3775370)Show SMILES Fc1ccc2N(c3ccccc3COc2c1)S(=O)(=O)c1ccc2OCC(=O)Nc2c1 Show InChI InChI=1S/C21H15FN2O5S/c22-14-5-7-18-20(9-14)28-11-13-3-1-2-4-17(13)24(18)30(26,27)15-6-8-19-16(10-15)23-21(25)12-29-19/h1-10H,11-12H2,(H,23,25) | 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 | 6.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50154363
(CHEMBL3774871)Show SMILES CN1CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 Show InChI InChI=1S/C28H25FN2O2/c1-31-12-10-28(11-13-31)24-9-6-18(15-25(24)30-27(28)32)14-23-21-5-3-2-4-19(21)17-33-26-16-20(29)7-8-22(23)26/h2-9,14-16H,10-13,17H2,1H3,(H,30,32)/b23-14+ | 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 | 7.04E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50154363
(CHEMBL3774871)Show SMILES CN1CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 Show InChI InChI=1S/C28H25FN2O2/c1-31-12-10-28(11-13-31)24-9-6-18(15-25(24)30-27(28)32)14-23-21-5-3-2-4-19(21)17-33-26-16-20(29)7-8-22(23)26/h2-9,14-16H,10-13,17H2,1H3,(H,30,32)/b23-14+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.62E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50154360
(CHEMBL3775389)Show SMILES CN(C)CC(=O)N1CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 Show InChI InChI=1S/C31H30FN3O3/c1-34(2)18-29(36)35-13-11-31(12-14-35)26-10-7-20(16-27(26)33-30(31)37)15-25-23-6-4-3-5-21(23)19-38-28-17-22(32)8-9-24(25)28/h3-10,15-17H,11-14,18-19H2,1-2H3,(H,33,37)/b25-15+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.75E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50154359
(CHEMBL3775464)Show SMILES OC(=O)CCN1CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 Show InChI InChI=1S/C30H27FN2O4/c31-21-6-7-23-24(22-4-2-1-3-20(22)18-37-27(23)17-21)15-19-5-8-25-26(16-19)32-29(36)30(25)10-13-33(14-11-30)12-9-28(34)35/h1-8,15-17H,9-14,18H2,(H,32,36)(H,34,35)/b24-15+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of estrogen receptor (unknown origin) by Gal4-based luciferase assay |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50154359
(CHEMBL3775464)Show SMILES OC(=O)CCN1CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 Show InChI InChI=1S/C30H27FN2O4/c31-21-6-7-23-24(22-4-2-1-3-20(22)18-37-27(23)17-21)15-19-5-8-25-26(16-19)32-29(36)30(25)10-13-33(14-11-30)12-9-28(34)35/h1-8,15-17H,9-14,18H2,(H,32,36)(H,34,35)/b24-15+ | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged human glucocorticoid receptor LBD domain expressed in insect cells at by Gal4-based fluorescence polarization assay |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50154359
(CHEMBL3775464)Show SMILES OC(=O)CCN1CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 Show InChI InChI=1S/C30H27FN2O4/c31-21-6-7-23-24(22-4-2-1-3-20(22)18-37-27(23)17-21)15-19-5-8-25-26(16-19)32-29(36)30(25)10-13-33(14-11-30)12-9-28(34)35/h1-8,15-17H,9-14,18H2,(H,32,36)(H,34,35)/b24-15+ | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged human progesterone receptor LBD domain expressed in insect cells by Gal4-based fluorescence polarization assay |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50154359
(CHEMBL3775464)Show SMILES OC(=O)CCN1CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 Show InChI InChI=1S/C30H27FN2O4/c31-21-6-7-23-24(22-4-2-1-3-20(22)18-37-27(23)17-21)15-19-5-8-25-26(16-19)32-29(36)30(25)10-13-33(14-11-30)12-9-28(34)35/h1-8,15-17H,9-14,18H2,(H,32,36)(H,34,35)/b24-15+ | 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 | 1.26E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50154368
(CHEMBL3775476)Show SMILES Fc1ccc2N(Cc3ccc4OCC(=O)Nc4c3)c3ccccc3COc2c1 Show InChI InChI=1S/C22H17FN2O3/c23-16-6-7-19-21(10-16)27-12-15-3-1-2-4-18(15)25(19)11-14-5-8-20-17(9-14)24-22(26)13-28-20/h1-10H,11-13H2,(H,24,26) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.64E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50154358
(CHEMBL3774852)Show SMILES C[N+]1([O-])CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 |(-8.11,-5.82,;-7.33,-6.77,;-7.71,-7.95,;-6.31,-7.93,;-4.8,-7.72,;-4.32,-6.26,;-5.33,-5.09,;-6.81,-5.34,;-3.66,-7.61,;-4.28,-8.67,;-2.15,-7.51,;-1.85,-6.02,;-.49,-5.27,;-.46,-3.7,;.88,-2.95,;.89,-1.41,;-.48,-.72,;-1.65,-1.74,;-3.13,-1.26,;-3.43,.19,;-2.28,1.22,;-.82,.76,;.17,2,;1.73,1.96,;2.65,.75,;4.13,1.16,;5.24,.07,;6.42,.4,;4.89,-1.36,;3.39,-1.84,;2.28,-.76,;-1.82,-2.91,;-3.2,-3.7,;-3.18,-5.26,)| Show InChI InChI=1S/C28H25FN2O3/c1-31(33)12-10-28(11-13-31)24-9-6-18(15-25(24)30-27(28)32)14-23-21-5-3-2-4-19(21)17-34-26-16-20(29)7-8-22(23)26/h2-9,14-16H,10-13,17H2,1H3,(H,30,32)/b23-14+ | 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 | 1.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP2C9 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50154369
(CHEMBL3775370)Show SMILES Fc1ccc2N(c3ccccc3COc2c1)S(=O)(=O)c1ccc2OCC(=O)Nc2c1 Show InChI InChI=1S/C21H15FN2O5S/c22-14-5-7-18-20(9-14)28-11-13-3-1-2-4-17(13)24(18)30(26,27)15-6-8-19-16(10-15)23-21(25)12-29-19/h1-10H,11-12H2,(H,23,25) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.13E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50154362
(CHEMBL3775798)Show SMILES [H][C@]12C[C@H](CN1CCOC2)n1c2ccc(\C=C3/c4ccccc4COc4cc(F)ccc34)cc2[nH]c1=O |r| Show InChI InChI=1S/C29H26FN3O3/c30-20-6-7-24-25(23-4-2-1-3-19(23)16-36-28(24)13-20)11-18-5-8-27-26(12-18)31-29(34)33(27)21-14-22-17-35-10-9-32(22)15-21/h1-8,11-13,21-22H,9-10,14-17H2,(H,31,34)/b25-11+/t21-,22-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of estrogen receptor (unknown origin) by Gal4-based luciferase assay |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50154362
(CHEMBL3775798)Show SMILES [H][C@]12C[C@H](CN1CCOC2)n1c2ccc(\C=C3/c4ccccc4COc4cc(F)ccc34)cc2[nH]c1=O |r| Show InChI InChI=1S/C29H26FN3O3/c30-20-6-7-24-25(23-4-2-1-3-19(23)16-36-28(24)13-20)11-18-5-8-27-26(12-18)31-29(34)33(27)21-14-22-17-35-10-9-32(22)15-21/h1-8,11-13,21-22H,9-10,14-17H2,(H,31,34)/b25-11+/t21-,22-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged human glucocorticoid receptor LBD domain expressed in insect cells at by Gal4-based fluorescence polarization assay |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50154362
(CHEMBL3775798)Show SMILES [H][C@]12C[C@H](CN1CCOC2)n1c2ccc(\C=C3/c4ccccc4COc4cc(F)ccc34)cc2[nH]c1=O |r| Show InChI InChI=1S/C29H26FN3O3/c30-20-6-7-24-25(23-4-2-1-3-19(23)16-36-28(24)13-20)11-18-5-8-27-26(12-18)31-29(34)33(27)21-14-22-17-35-10-9-32(22)15-21/h1-8,11-13,21-22H,9-10,14-17H2,(H,31,34)/b25-11+/t21-,22-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged human progesterone receptor LBD domain expressed in insect cells by Gal4-based fluorescence polarization assay |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50154359
(CHEMBL3775464)Show SMILES OC(=O)CCN1CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 Show InChI InChI=1S/C30H27FN2O4/c31-21-6-7-23-24(22-4-2-1-3-20(22)18-37-27(23)17-21)15-19-5-8-25-26(16-19)32-29(36)30(25)10-13-33(14-11-30)12-9-28(34)35/h1-8,15-17H,9-14,18H2,(H,32,36)(H,34,35)/b24-15+ | 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 | 2.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50154358
(CHEMBL3774852)Show SMILES C[N+]1([O-])CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 |(-8.11,-5.82,;-7.33,-6.77,;-7.71,-7.95,;-6.31,-7.93,;-4.8,-7.72,;-4.32,-6.26,;-5.33,-5.09,;-6.81,-5.34,;-3.66,-7.61,;-4.28,-8.67,;-2.15,-7.51,;-1.85,-6.02,;-.49,-5.27,;-.46,-3.7,;.88,-2.95,;.89,-1.41,;-.48,-.72,;-1.65,-1.74,;-3.13,-1.26,;-3.43,.19,;-2.28,1.22,;-.82,.76,;.17,2,;1.73,1.96,;2.65,.75,;4.13,1.16,;5.24,.07,;6.42,.4,;4.89,-1.36,;3.39,-1.84,;2.28,-.76,;-1.82,-2.91,;-3.2,-3.7,;-3.18,-5.26,)| Show InChI InChI=1S/C28H25FN2O3/c1-31(33)12-10-28(11-13-31)24-9-6-18(15-25(24)30-27(28)32)14-23-21-5-3-2-4-19(21)17-34-26-16-20(29)7-8-22(23)26/h2-9,14-16H,10-13,17H2,1H3,(H,30,32)/b23-14+ | 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 | 2.61E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP3A4 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50154359
(CHEMBL3775464)Show SMILES OC(=O)CCN1CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 Show InChI InChI=1S/C30H27FN2O4/c31-21-6-7-23-24(22-4-2-1-3-20(22)18-37-27(23)17-21)15-19-5-8-25-26(16-19)32-29(36)30(25)10-13-33(14-11-30)12-9-28(34)35/h1-8,15-17H,9-14,18H2,(H,32,36)(H,34,35)/b24-15+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.99E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50154358
(CHEMBL3774852)Show SMILES C[N+]1([O-])CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 |(-8.11,-5.82,;-7.33,-6.77,;-7.71,-7.95,;-6.31,-7.93,;-4.8,-7.72,;-4.32,-6.26,;-5.33,-5.09,;-6.81,-5.34,;-3.66,-7.61,;-4.28,-8.67,;-2.15,-7.51,;-1.85,-6.02,;-.49,-5.27,;-.46,-3.7,;.88,-2.95,;.89,-1.41,;-.48,-.72,;-1.65,-1.74,;-3.13,-1.26,;-3.43,.19,;-2.28,1.22,;-.82,.76,;.17,2,;1.73,1.96,;2.65,.75,;4.13,1.16,;5.24,.07,;6.42,.4,;4.89,-1.36,;3.39,-1.84,;2.28,-.76,;-1.82,-2.91,;-3.2,-3.7,;-3.18,-5.26,)| Show InChI InChI=1S/C28H25FN2O3/c1-31(33)12-10-28(11-13-31)24-9-6-18(15-25(24)30-27(28)32)14-23-21-5-3-2-4-19(21)17-34-26-16-20(29)7-8-22(23)26/h2-9,14-16H,10-13,17H2,1H3,(H,30,32)/b23-14+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50154362
(CHEMBL3775798)Show SMILES [H][C@]12C[C@H](CN1CCOC2)n1c2ccc(\C=C3/c4ccccc4COc4cc(F)ccc34)cc2[nH]c1=O |r| Show InChI InChI=1S/C29H26FN3O3/c30-20-6-7-24-25(23-4-2-1-3-19(23)16-36-28(24)13-20)11-18-5-8-27-26(12-18)31-29(34)33(27)21-14-22-17-35-10-9-32(22)15-21/h1-8,11-13,21-22H,9-10,14-17H2,(H,31,34)/b25-11+/t21-,22-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 (unknown origin) |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50154358
(CHEMBL3774852)Show SMILES C[N+]1([O-])CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 |(-8.11,-5.82,;-7.33,-6.77,;-7.71,-7.95,;-6.31,-7.93,;-4.8,-7.72,;-4.32,-6.26,;-5.33,-5.09,;-6.81,-5.34,;-3.66,-7.61,;-4.28,-8.67,;-2.15,-7.51,;-1.85,-6.02,;-.49,-5.27,;-.46,-3.7,;.88,-2.95,;.89,-1.41,;-.48,-.72,;-1.65,-1.74,;-3.13,-1.26,;-3.43,.19,;-2.28,1.22,;-.82,.76,;.17,2,;1.73,1.96,;2.65,.75,;4.13,1.16,;5.24,.07,;6.42,.4,;4.89,-1.36,;3.39,-1.84,;2.28,-.76,;-1.82,-2.91,;-3.2,-3.7,;-3.18,-5.26,)| Show InChI InChI=1S/C28H25FN2O3/c1-31(33)12-10-28(11-13-31)24-9-6-18(15-25(24)30-27(28)32)14-23-21-5-3-2-4-19(21)17-34-26-16-20(29)7-8-22(23)26/h2-9,14-16H,10-13,17H2,1H3,(H,30,32)/b23-14+ | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | >3.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged human glucocorticoid receptor LBD domain expressed in insect cells at by Gal4-based fluorescence polarization assay |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50154358
(CHEMBL3774852)Show SMILES C[N+]1([O-])CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 |(-8.11,-5.82,;-7.33,-6.77,;-7.71,-7.95,;-6.31,-7.93,;-4.8,-7.72,;-4.32,-6.26,;-5.33,-5.09,;-6.81,-5.34,;-3.66,-7.61,;-4.28,-8.67,;-2.15,-7.51,;-1.85,-6.02,;-.49,-5.27,;-.46,-3.7,;.88,-2.95,;.89,-1.41,;-.48,-.72,;-1.65,-1.74,;-3.13,-1.26,;-3.43,.19,;-2.28,1.22,;-.82,.76,;.17,2,;1.73,1.96,;2.65,.75,;4.13,1.16,;5.24,.07,;6.42,.4,;4.89,-1.36,;3.39,-1.84,;2.28,-.76,;-1.82,-2.91,;-3.2,-3.7,;-3.18,-5.26,)| Show InChI InChI=1S/C28H25FN2O3/c1-31(33)12-10-28(11-13-31)24-9-6-18(15-25(24)30-27(28)32)14-23-21-5-3-2-4-19(21)17-34-26-16-20(29)7-8-22(23)26/h2-9,14-16H,10-13,17H2,1H3,(H,30,32)/b23-14+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of estrogen receptor (unknown origin) by Gal4-based luciferase assay |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50154358
(CHEMBL3774852)Show SMILES C[N+]1([O-])CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 |(-8.11,-5.82,;-7.33,-6.77,;-7.71,-7.95,;-6.31,-7.93,;-4.8,-7.72,;-4.32,-6.26,;-5.33,-5.09,;-6.81,-5.34,;-3.66,-7.61,;-4.28,-8.67,;-2.15,-7.51,;-1.85,-6.02,;-.49,-5.27,;-.46,-3.7,;.88,-2.95,;.89,-1.41,;-.48,-.72,;-1.65,-1.74,;-3.13,-1.26,;-3.43,.19,;-2.28,1.22,;-.82,.76,;.17,2,;1.73,1.96,;2.65,.75,;4.13,1.16,;5.24,.07,;6.42,.4,;4.89,-1.36,;3.39,-1.84,;2.28,-.76,;-1.82,-2.91,;-3.2,-3.7,;-3.18,-5.26,)| Show InChI InChI=1S/C28H25FN2O3/c1-31(33)12-10-28(11-13-31)24-9-6-18(15-25(24)30-27(28)32)14-23-21-5-3-2-4-19(21)17-34-26-16-20(29)7-8-22(23)26/h2-9,14-16H,10-13,17H2,1H3,(H,30,32)/b23-14+ | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged human progesterone receptor LBD domain expressed in insect cells by Gal4-based fluorescence polarization assay |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50154360
(CHEMBL3775389)Show SMILES CN(C)CC(=O)N1CCC2(CC1)C(=O)Nc1cc(\C=C3/c4ccccc4COc4cc(F)ccc34)ccc21 Show InChI InChI=1S/C31H30FN3O3/c1-34(2)18-29(36)35-13-11-31(12-14-35)26-10-7-20(16-27(26)33-30(31)37)15-25-23-6-4-3-5-21(23)19-38-28-17-22(32)8-9-24(25)28/h3-10,15-17H,11-14,18-19H2,1-2H3,(H,33,37)/b25-15+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vitae Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of estrogen receptor (unknown origin) by Gal4-based luciferase assay |
Bioorg Med Chem 24: 1384-91 (2016)
Article DOI: 10.1016/j.bmc.2016.02.014
BindingDB Entry DOI: 10.7270/Q2BP04NS |
More data for this
Ligand-Target Pair | |
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