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BDBM50306735 1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morpholin-4-ylpropoxy)phenyl]carbonyl}-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate::CHEMBL589766::Isopropyl 8-Fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)-benzoyl]-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

SMILES: CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1cc(F)ccc21)C(=O)c1ccc(OCCCN2CCOCC2)cc1

InChI Key: InChIKey=PIVQVFFIZHFKHL-UHFFFAOYSA-N

Data: 1 IC50  2 EC50

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 3 hits for monomerid = 50306735   
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
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50306735
PNG
(1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morph...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1cc(F)ccc21)C(=O)c1ccc(OCCCN2CCOCC2)cc1
Show InChI InChI=1S/C32H38FN3O5/c1-21(2)41-31(38)26-19-36(20-32(3,4)28-25-11-8-23(33)18-27(25)34-29(26)28)30(37)22-6-9-24(10-7-22)40-15-5-12-35-13-16-39-17-14-35/h6-11,18-19,21,34H,5,12-17,20H2,1-4H3
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Article
PubMed
n/an/an/an/a 88n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at human FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay


J Med Chem 53: 1774-87 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50306735
PNG
(1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morph...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1cc(F)ccc21)C(=O)c1ccc(OCCCN2CCOCC2)cc1
Show InChI InChI=1S/C32H38FN3O5/c1-21(2)41-31(38)26-19-36(20-32(3,4)28-25-11-8-23(33)18-27(25)34-29(26)28)30(37)22-6-9-24(10-7-22)40-15-5-12-35-13-16-39-17-14-35/h6-11,18-19,21,34H,5,12-17,20H2,1-4H3
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PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 53: 1774-87 (2010)

More data for this
Ligand-Target Pair
Bile acid receptor


(Mus musculus)
BDBM50306735
PNG
(1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morph...)
Show SMILES CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1cc(F)ccc21)C(=O)c1ccc(OCCCN2CCOCC2)cc1
Show InChI InChI=1S/C32H38FN3O5/c1-21(2)41-31(38)26-19-36(20-32(3,4)28-25-11-8-23(33)18-27(25)34-29(26)28)30(37)22-6-9-24(10-7-22)40-15-5-12-35-13-16-39-17-14-35/h6-11,18-19,21,34H,5,12-17,20H2,1-4H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/an/an/a 52n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay


J Med Chem 53: 1774-87 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)