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BDBM50303814 (S)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,6,7,8,9-hexahydroimidazo[,5-b]isoquinolin-6-yl)-1-(thiazol-2-yl)ethanol::CHEMBL569290

SMILES: C[C@](O)([C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1)c1nccs1

InChI Key: InChIKey=GVBOTHWKQLHFHQ-VJBMBRPKSA-N

Data: 1 KI  1 IC50  3 EC50

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 5 hits for monomerid = 50303814   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50303814
PNG
((S)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,...)
Show SMILES C[C@](O)([C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1)c1nccs1 |r,t:7|
Show InChI InChI=1S/C23H24FN3OS/c1-22-13-27-14-26-20(15-6-8-17(24)9-7-15)18(27)12-16(22)4-3-5-19(22)23(2,28)21-25-10-11-29-21/h6-12,14,19,28H,3-5,13H2,1-2H3/t19-,22-,23-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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PC sid
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50303814
PNG
((S)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,...)
Show SMILES C[C@](O)([C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1)c1nccs1 |r,t:7|
Show InChI InChI=1S/C23H24FN3OS/c1-22-13-27-14-26-20(15-6-8-17(24)9-7-15)18(27)12-16(22)4-3-5-19(22)23(2,28)21-25-10-11-29-21/h6-12,14,19,28H,3-5,13H2,1-2H3/t19-,22-,23-/m0/s1
PDB

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UniProtKB/SwissProt

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PC sid
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n/an/an/an/a 92n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-s...


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50303814
PNG
((S)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,...)
Show SMILES C[C@](O)([C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1)c1nccs1 |r,t:7|
Show InChI InChI=1S/C23H24FN3OS/c1-22-13-27-14-26-20(15-6-8-17(24)9-7-15)18(27)12-16(22)4-3-5-19(22)23(2,28)21-25-10-11-29-21/h6-12,14,19,28H,3-5,13H2,1-2H3/t19-,22-,23-/m0/s1
PDB

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n/an/an/an/a 110n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by l...


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50303814
PNG
((S)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,...)
Show SMILES C[C@](O)([C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1)c1nccs1 |r,t:7|
Show InChI InChI=1S/C23H24FN3OS/c1-22-13-27-14-26-20(15-6-8-17(24)9-7-15)18(27)12-16(22)4-3-5-19(22)23(2,28)21-25-10-11-29-21/h6-12,14,19,28H,3-5,13H2,1-2H3/t19-,22-,23-/m0/s1
PDB

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n/an/an/an/a 572n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Transactivation of GAL-4 tagged glucocorticoid receptor ligand binding domain expressed in human HeLa cells assessed as NP1 activation by luciferase ...


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50303814
PNG
((S)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,...)
Show SMILES C[C@](O)([C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1)c1nccs1 |r,t:7|
Show InChI InChI=1S/C23H24FN3OS/c1-22-13-27-14-26-20(15-6-8-17(24)9-7-15)18(27)12-16(22)4-3-5-19(22)23(2,28)21-25-10-11-29-21/h6-12,14,19,28H,3-5,13H2,1-2H3/t19-,22-,23-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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n/an/a>4.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor


J Med Chem 53: 1270-80 (2010)


Article DOI: 10.1021/jm901551w
BindingDB Entry DOI: 10.7270/Q2KS6SGW
More data for this
Ligand-Target Pair