Found 3 hits Enz. Inhib. hit(s) with Target = 'Estrogen receptor' and Ligand = 'BDBM50094707' 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 |
|---|
Estrogen receptor
(Homo sapiens (Human)) | BDBM50094707
(CHEMBL3589346)Show SMILES [H][C@]12C[C@@H]([C@]([H])(O1)C(=C2c1ccc(O)cc1)c1ccc(O)cc1)S(=O)(=O)Oc1ccccc1 |r,c:8,TLB:23:3:7.8:6,THB:9:8:2.3:6,16:7:2.3:6| Show InChI InChI=1S/C55H84N16O16S4.C40H48N2O6/c1-4-27(2)43(58)54(86)69-38-26-91-89-24-36-46(78)60-21-42(75)70-17-7-10-39(70)53(85)62-31(9-5-6-16-56)47(79)63-32(19-29-12-14-30(73)15-13-29)48(80)65-34(22-72)49(81)66-35(44(59)76)23-88-90-25-37(68-51(38)83)50(82)64-33(20-41(57)74)55(87)71-18-8-11-40(71)52(84)61-28(3)45(77)67-36;1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h12-15,27-28,31-40,43,72-73H,4-11,16-26,56,58H2,1-3H3,(H2,57,74)(H2,59,76)(H,60,78)(H,61,84)(H,62,85)(H,63,79)(H,64,82)(H,65,80)(H,66,81)(H,67,77)(H,68,83)(H,69,86);9-14,21-24,31-32H,15-20H2,1-8H3/q;+2/t27-,28-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,43-;31-,32+/m00/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)
Curated by ChEMBL
| Assay Description
Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay |
J Med Chem 58: 4550-72 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00099
BindingDB Entry DOI: 10.7270/Q2Z321CF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50094707
(CHEMBL3589346)Show SMILES [H][C@]12C[C@@H]([C@]([H])(O1)C(=C2c1ccc(O)cc1)c1ccc(O)cc1)S(=O)(=O)Oc1ccccc1 |r,c:8,TLB:23:3:7.8:6,THB:9:8:2.3:6,16:7:2.3:6| Show InChI InChI=1S/C55H84N16O16S4.C40H48N2O6/c1-4-27(2)43(58)54(86)69-38-26-91-89-24-36-46(78)60-21-42(75)70-17-7-10-39(70)53(85)62-31(9-5-6-16-56)47(79)63-32(19-29-12-14-30(73)15-13-29)48(80)65-34(22-72)49(81)66-35(44(59)76)23-88-90-25-37(68-51(38)83)50(82)64-33(20-41(57)74)55(87)71-18-8-11-40(71)52(84)61-28(3)45(77)67-36;1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h12-15,27-28,31-40,43,72-73H,4-11,16-26,56,58H2,1-3H3,(H2,57,74)(H2,59,76)(H,60,78)(H,61,84)(H,62,85)(H,63,79)(H,64,82)(H,65,80)(H,66,81)(H,67,77)(H,68,83)(H,69,86);9-14,21-24,31-32H,15-20H2,1-8H3/q;+2/t27-,28-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,43-;31-,32+/m00/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)
Curated by ChEMBL
| Assay Description
Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luci... |
J Med Chem 58: 4550-72 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00099
BindingDB Entry DOI: 10.7270/Q2Z321CF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50094707
(CHEMBL3589346)Show SMILES [H][C@]12C[C@@H]([C@]([H])(O1)C(=C2c1ccc(O)cc1)c1ccc(O)cc1)S(=O)(=O)Oc1ccccc1 |r,c:8,TLB:23:3:7.8:6,THB:9:8:2.3:6,16:7:2.3:6| Show InChI InChI=1S/C55H84N16O16S4.C40H48N2O6/c1-4-27(2)43(58)54(86)69-38-26-91-89-24-36-46(78)60-21-42(75)70-17-7-10-39(70)53(85)62-31(9-5-6-16-56)47(79)63-32(19-29-12-14-30(73)15-13-29)48(80)65-34(22-72)49(81)66-35(44(59)76)23-88-90-25-37(68-51(38)83)50(82)64-33(20-41(57)74)55(87)71-18-8-11-40(71)52(84)61-28(3)45(77)67-36;1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h12-15,27-28,31-40,43,72-73H,4-11,16-26,56,58H2,1-3H3,(H2,57,74)(H2,59,76)(H,60,78)(H,61,84)(H,62,85)(H,63,79)(H,64,82)(H,65,80)(H,66,81)(H,67,77)(H,68,83)(H,69,86);9-14,21-24,31-32H,15-20H2,1-8H3/q;+2/t27-,28-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,43-;31-,32+/m00/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 95 | n/a | n/a | n/a | n/a |
Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)
Curated by ChEMBL
| Assay Description
Agonist activity at ER-alpha (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by lucife... |
J Med Chem 58: 4550-72 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00099
BindingDB Entry DOI: 10.7270/Q2Z321CF |
More data for this
Ligand-Target Pair | |
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