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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-LLWCFBIONA-N

Data: 5 IC50  1 Kd

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50060957   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Tubulin


(Bos taurus)
BDBM50060957
PNG
(2-Hydroxyestradol 2-methyl ether | 2-methoxy-17bet...)
Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O |r|
Show InChI InChI=1/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/s2
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Article
PubMed
n/an/a 2.90E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
In vitro inhibition of tubulin polymerization.


J Med Chem 38: 2041-9 (1995)

More data for this
Ligand-Target Pair
Tubulin


(Bos taurus)
BDBM50060957
PNG
(2-Hydroxyestradol 2-methyl ether | 2-methoxy-17bet...)
Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O |r|
Show InChI InChI=1/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/s2
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n/an/a 1.42E+7n/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization


J Med Chem 40: 3836-41 (1997)

More data for this
Ligand-Target Pair
Tubulin beta chain


(Sus scrofa)
BDBM50060957
PNG
(2-Hydroxyestradol 2-methyl ether | 2-methoxy-17bet...)
Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O |r|
Show InChI InChI=1/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/s2
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n/an/a 2.20E+3n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Tubulin


(Bos taurus)
BDBM50060957
PNG
(2-Hydroxyestradol 2-methyl ether | 2-methoxy-17bet...)
Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O |r|
Show InChI InChI=1/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/s2
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n/an/a 5.30E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibitory concentration against bovine brain tubulin polymerization


J Med Chem 47: 5126-39 (2004)

More data for this
Ligand-Target Pair
Testis-specific androgen-binding protein


(Homo sapiens)
BDBM50060957
PNG
(2-Hydroxyestradol 2-methyl ether | 2-methoxy-17bet...)
Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O |r|
Show InChI InChI=1/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/s2
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n/an/an/a 0.832n/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tubulin alpha chain /beta chain


(Bos taurus)
BDBM50060957
PNG
(2-Hydroxyestradol 2-methyl ether | 2-methoxy-17bet...)
Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O |r|
Show InChI InChI=1/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/s2
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Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of polymerization of purified bovine tubulin


J Med Chem 43: 2419-29 (2000)

More data for this
Ligand-Target Pair