< Back to small molecule database

BDBM50244809

E3L049617
Internal ID: BDB049617
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049617/BDB049617.sdf
Basic Properties
Compound ID
E3L049617
Internal ID
BDB049617
Molecular formula
C27H21ClF3NO5
Molecular weight
531.914000
Exact mass
531.106035
XLogP
6.6329
TPSA
77.7600
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 4.00000000 nM
8 activity record(s) imported
InChIKey
DHUATBAZHILHIC-MRXNPFEDSA-N
SMILES
Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@H](C)C(=O)O)c1
Aliases
BDBM50244809 (preferred) (R)-2-(3-((3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)-1H-indol-1-yl)methyl)phenoxy)propanoic acid (source_name) BDBM50244809 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50244809 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50244809 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50244809 Open - 10.1021/jm900367w; 10.1021/jm201061j PMID: 19530681; 22070604
PubChem CID44190762 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@H](C)C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049617/BDB049617.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049617/BDB049617.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049617/BDB049617.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049617/BDB049617.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049617/BDB049617.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50244809 IC50 >15000 nM Low DOI: 10.1021/jm900367w
PMID: 19530681 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50244809 EC50 320 nM Moderate DOI: 10.1021/jm900367w
PMID: 19530681 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244809 IC50 11 nM High DOI: 10.1021/jm900367w
PMID: 19530681 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244809 EC50 >50000 nM Low DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244809 EC50 6 nM Very high DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244809 EC50 5 nM Very high DOI: 10.1021/jm201061j
PMID: 22070604 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244809 EC50 4 nM Very high DOI: 10.1021/jm900367w
PMID: 19530681 		1