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BDBM50469404

E3L057462
Internal ID: BDB057462
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057462/BDB057462.sdf
Basic Properties
Compound ID
E3L057462
Internal ID
BDB057462
Molecular formula
C29H29N7
Molecular weight
475.600000
Exact mass
475.248444
XLogP
5.2495
TPSA
85.1700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
EC50 unknown 251.00000000 nM
1 activity record(s) imported
InChIKey
VJRUFEVPBAFDQS-XHPQRKPJSA-N
SMILES
CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(\C)c1nn[nH]n1
Aliases
BDBM50469404 (preferred) 2-ethyl-5,7-dimethyl-3-[[(2Z)-2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]imidazo[4,5-b]pyridine (source_name) BDBM50469404 (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:BDBM50469404 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50469404 Open - 10.1021/acs.jmedchem.8b01200 PMID: 30351933
PubChem CID69016303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(\C)c1nn[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057462/BDB057462.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057462/BDB057462.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057462/BDB057462.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057462/BDB057462.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057462/BDB057462.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50469404 EC50 251 nM Moderate DOI: 10.1021/acs.jmedchem.8b01200
PMID: 30351933 		1