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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Anti-estrogen binding site (AEBS)' and Ligand = 'BDBM22984'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO |r|
Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
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Article
PubMed
n/an/a 150n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MDA-MB-435 cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO |r|
Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
Reactome pathway
KEGG

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CHEMBL
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KEGG
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PC sid
PDB
UniChem

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Article
PubMed
n/an/a 200n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MCF7 cells expressing ER and antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO |r|
Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
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Purchase

CHEMBL
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KEGG
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PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 300n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of MDA-MB-231 cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO |r|
Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Growth inhibition of multidrug resistant MCF7/Adr cells containing antiestrogen binding sites


J Med Chem 47: 6509-18 (2004)


Article DOI: 10.1021/jm049496b
BindingDB Entry DOI: 10.7270/Q23R0V3T
More data for this
Ligand-Target Pair