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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 = 'BDBM50411320'   
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))
BDBM50411320
PNG
(CHEMBL222694)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO\N=C\c2ccc(O)c(c2)C(=O)NCN[C@H]2C[C@H](O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO)O[C@@H](C)[C@H]2O)cc1)c1ccccc1
Show InChI InChI=1S/C67H74N4O18/c1-5-46(41-10-7-6-8-11-41)56(42-15-19-44(73)20-16-42)43-17-21-45(22-18-43)86-27-25-71(3)24-26-84-28-29-85-30-31-87-70-36-40-14-23-51(74)48(32-40)66(81)69-38-68-50-33-55(88-39(2)61(50)76)89-53-35-67(82,54(75)37-72)34-49-58(53)65(80)60-59(63(49)78)62(77)47-12-9-13-52(83-4)57(47)64(60)79/h6-23,32,36,39,50,53,55,61,68,72-74,76,78,80,82H,5,24-31,33-35,37-38H2,1-4H3,(H,69,81)/b56-46+,70-36+/t39-,50-,53-,55-,61+,67-/m0/s1
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Article
PubMed
n/an/a 30n/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))
BDBM50411320
PNG
(CHEMBL222694)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO\N=C\c2ccc(O)c(c2)C(=O)NCN[C@H]2C[C@H](O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO)O[C@@H](C)[C@H]2O)cc1)c1ccccc1
Show InChI InChI=1S/C67H74N4O18/c1-5-46(41-10-7-6-8-11-41)56(42-15-19-44(73)20-16-42)43-17-21-45(22-18-43)86-27-25-71(3)24-26-84-28-29-85-30-31-87-70-36-40-14-23-51(74)48(32-40)66(81)69-38-68-50-33-55(88-39(2)61(50)76)89-53-35-67(82,54(75)37-72)34-49-58(53)65(80)60-59(63(49)78)62(77)47-12-9-13-52(83-4)57(47)64(60)79/h6-23,32,36,39,50,53,55,61,68,72-74,76,78,80,82H,5,24-31,33-35,37-38H2,1-4H3,(H,69,81)/b56-46+,70-36+/t39-,50-,53-,55-,61+,67-/m0/s1
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Article
PubMed
n/an/a 30n/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))
BDBM50411320
PNG
(CHEMBL222694)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO\N=C\c2ccc(O)c(c2)C(=O)NCN[C@H]2C[C@H](O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO)O[C@@H](C)[C@H]2O)cc1)c1ccccc1
Show InChI InChI=1S/C67H74N4O18/c1-5-46(41-10-7-6-8-11-41)56(42-15-19-44(73)20-16-42)43-17-21-45(22-18-43)86-27-25-71(3)24-26-84-28-29-85-30-31-87-70-36-40-14-23-51(74)48(32-40)66(81)69-38-68-50-33-55(88-39(2)61(50)76)89-53-35-67(82,54(75)37-72)34-49-58(53)65(80)60-59(63(49)78)62(77)47-12-9-13-52(83-4)57(47)64(60)79/h6-23,32,36,39,50,53,55,61,68,72-74,76,78,80,82H,5,24-31,33-35,37-38H2,1-4H3,(H,69,81)/b56-46+,70-36+/t39-,50-,53-,55-,61+,67-/m0/s1
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Article
PubMed
n/an/a 40n/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))
BDBM50411320
PNG
(CHEMBL222694)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO\N=C\c2ccc(O)c(c2)C(=O)NCN[C@H]2C[C@H](O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO)O[C@@H](C)[C@H]2O)cc1)c1ccccc1
Show InChI InChI=1S/C67H74N4O18/c1-5-46(41-10-7-6-8-11-41)56(42-15-19-44(73)20-16-42)43-17-21-45(22-18-43)86-27-25-71(3)24-26-84-28-29-85-30-31-87-70-36-40-14-23-51(74)48(32-40)66(81)69-38-68-50-33-55(88-39(2)61(50)76)89-53-35-67(82,54(75)37-72)34-49-58(53)65(80)60-59(63(49)78)62(77)47-12-9-13-52(83-4)57(47)64(60)79/h6-23,32,36,39,50,53,55,61,68,72-74,76,78,80,82H,5,24-31,33-35,37-38H2,1-4H3,(H,69,81)/b56-46+,70-36+/t39-,50-,53-,55-,61+,67-/m0/s1
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 60n/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