BDBM50060957 2-Hydroxyestradol 2-methyl ether::2-methoxy-17beta-estradiol::CHEMBL299613::Panzem
SMILES: COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O
InChI Key: InChIKey=CQOQDQWUFQDJMK-SSTWWWIQSA-N
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 |
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Cytochrome P450 1B1 (Homo sapiens (Human)) | BDBM50060957 (2-Hydroxyestradol 2-methyl ether | 2-methoxy-17bet...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 3.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Laboratory of Medicinal Chemistry, Endocrinology and Nephrology Unit, CHU de Québec - Research Center, Québec, Québec, Canada; Department of Molecular Medicine, Faculty of Medicine, Université Laval, Curated by ChEMBL | Assay Description Inhibition of recombinant CYP1B1 (unknown origin) expressed in Escherichia coli DH5alphaF'Iq coexpressing human NADPH-P450 reductase using E2-d4 as s... | Eur J Med Chem 135: 296-306 (2017) Article DOI: 10.1016/j.ejmech.2017.04.042 BindingDB Entry DOI: 10.7270/Q26Q20QW | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 1A (Homo sapiens (Human)) | BDBM50060957 (2-Hydroxyestradol 2-methyl ether | 2-methoxy-17bet...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 8.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Laboratory of Medicinal Chemistry, Endocrinology and Nephrology Unit, CHU de Québec - Research Center, Québec, Québec, Canada; Department of Molecular Medicine, Faculty of Medicine, Université Laval, Curated by ChEMBL | Assay Description Inhibition of recombinant CYP1A1 (unknown origin) expressed in Escherichia coli DH5alphaF'Iq coexpressing human NADPH-P450 reductase using E2-d4 as s... | Eur J Med Chem 135: 296-306 (2017) Article DOI: 10.1016/j.ejmech.2017.04.042 BindingDB Entry DOI: 10.7270/Q26Q20QW | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Tubulin (Bos taurus) | BDBM50060957 (2-Hydroxyestradol 2-methyl ether | 2-methoxy-17bet...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | PubMed | n/a | n/a | 2.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University Curated by ChEMBL | Assay Description In vitro inhibition of tubulin polymerization. | J Med Chem 38: 2041-9 (1995) BindingDB Entry DOI: 10.7270/Q2J103TX | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Tubulin alpha chain /beta chain (Bos taurus) | BDBM50060957 (2-Hydroxyestradol 2-methyl ether | 2-methoxy-17bet...) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | PubMed | n/a | n/a | 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University Curated by ChEMBL | Assay Description Inhibition of polymerization of purified bovine tubulin | J Med Chem 43: 2419-29 (2000) BindingDB Entry DOI: 10.7270/Q2B56KD4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Tubulin (Bos taurus) | BDBM50060957 (2-Hydroxyestradol 2-methyl ether | 2-methoxy-17bet...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 5.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University Curated by ChEMBL | Assay Description Inhibitory concentration against bovine brain tubulin polymerization | J Med Chem 47: 5126-39 (2004) Article DOI: 10.1021/jm049647a BindingDB Entry DOI: 10.7270/Q2CZ37Z8 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Similar to alpha-tubulin isoform 1 (Bos taurus) | BDBM50060957 (2-Hydroxyestradol 2-methyl ether | 2-methoxy-17bet...) | UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 3.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University Curated by ChEMBL | Assay Description Evaluated for inhibition of tubulin polymerization. | J Med Chem 40: 2323-34 (1997) Article DOI: 10.1021/jm9700833 BindingDB Entry DOI: 10.7270/Q2VQ35CR | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Similar to alpha-tubulin isoform 1 (Bos taurus) | BDBM50060957 (2-Hydroxyestradol 2-methyl ether | 2-methoxy-17bet...) | UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 6.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£t Regensburg Curated by ChEMBL | Assay Description Inhibition of tubulin polymerization using isolated calf brain | J Med Chem 40: 3524-33 (1997) Article DOI: 10.1021/jm970177c BindingDB Entry DOI: 10.7270/Q29S1TRH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Similar to alpha-tubulin isoform 1 (Bos taurus) | BDBM50060957 (2-Hydroxyestradol 2-methyl ether | 2-methoxy-17bet...) | UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£t Regensburg Curated by ChEMBL | Assay Description Inhibition of tubulin polymerization using isolated calf brain at 26 degrees C | J Med Chem 40: 3524-33 (1997) Article DOI: 10.1021/jm970177c BindingDB Entry DOI: 10.7270/Q29S1TRH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Similar to alpha-tubulin isoform 1 (Bos taurus) | BDBM50060957 (2-Hydroxyestradol 2-methyl ether | 2-methoxy-17bet...) | UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 4.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Purdue University Curated by ChEMBL | Assay Description Inhibition of tubulin polymerization measured at 12 uM tubulin concentration. | J Med Chem 45: 4748-54 (2002) Article DOI: 10.1021/jm020218r BindingDB Entry DOI: 10.7270/Q29Z97NW | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Tubulin beta chain (Sus scrofa) | BDBM50060957 (2-Hydroxyestradol 2-methyl ether | 2-methoxy-17bet...) | PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 2.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oslo Curated by ChEMBL | Assay Description Inhibition of porcine brain tubulin polymerization after 60 mins | Eur J Med Chem 85: 391-8 (2014) Article DOI: 10.1016/j.ejmech.2014.08.002 BindingDB Entry DOI: 10.7270/Q21V5GM9 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Tubulin (Bos taurus) | BDBM50060957 (2-Hydroxyestradol 2-methyl ether | 2-methoxy-17bet...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 1.42E+7 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia Curated by ChEMBL | Assay Description Inhibition of tubulin polymerization | J Med Chem 40: 3836-41 (1997) Article DOI: 10.1021/jm970323e BindingDB Entry DOI: 10.7270/Q2W09522 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Testis-specific androgen-binding protein (Homo sapiens (Human)) | BDBM50060957 (2-Hydroxyestradol 2-methyl ether | 2-methoxy-17bet...) | PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | n/a | n/a | n/a | 0.832 | n/a | n/a | n/a | n/a | n/a |
University of British Columbia Curated by ChEMBL | Assay Description Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin | J Med Chem 51: 2047-56 (2008) Article DOI: 10.1021/jm7011485 BindingDB Entry DOI: 10.7270/Q2RX9DC2 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |