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BDBM222674

E3L010254
Internal ID: BDB010254
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB010254/BDB010254.sdf
Basic Properties
Compound ID
E3L010254
Internal ID
BDB010254
Molecular formula
C30H33N9O2
Molecular weight
551.655000
Exact mass
551.275721
XLogP
4.7201
TPSA
137.2500
HBA / HBD
9 / 1
Rotatable bonds
11
Heavy atoms / rings
41 / 5
Activity summary
EC50 unknown 1360.00000000 nM
1 activity record(s) imported
InChIKey
RYHZXBYVUVJCGO-UHFFFAOYSA-N
SMILES
CCCCc1nc(C(C)C)n(-c2ncc(OCC)cn2)c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)nc1
Aliases
BDBM222674 (preferred) 6-butyl-3-(5-ethoxypyrimidin-2-yl)-2-propan-2-yl-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrimidin-4-one (source_name) BDBM222674 (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:BDBM222674 medium
; target=Regulatory protein GAL4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM222674 Open - 10.7270/Q27M06SS
PubChem CID51348175 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1nc(C(C)C)n(-c2ncc(OCC)cn2)c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010254/BDB010254.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010254/BDB010254.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010254/BDB010254.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010254/BDB010254.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010254/BDB010254.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Regulatory protein GAL4
P37231
E3 ligase component 		BindingDB:BDBM222674 EC50 1360 nM Low DOI: 10.7270/Q27M06SS 1