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BDBM222700

E3L010280
Internal ID: BDB010280
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB010280/BDB010280.sdf
Basic Properties
Compound ID
E3L010280
Internal ID
BDB010280
Molecular formula
C28H24ClF3N8O
Molecular weight
581.002000
Exact mass
580.171370
XLogP
5.7836
TPSA
115.1300
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
EC50 unknown 2740.00000000 nM
1 activity record(s) imported
InChIKey
DTWVBFCMWFRYPC-UHFFFAOYSA-N
SMILES
CCCCc1nc(C)n(-c2ncc(C(F)(F)F)cc2Cl)c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cn1
Aliases
BDBM222700 (preferred) 6-butyl-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-methyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]pyridin-2-yl]methyl]pyrimidin-4-one (source_name) BDBM222700 (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:BDBM222700 medium
; target=Regulatory protein GAL4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM222700 Open - 10.7270/Q27M06SS
PubChem CID51348907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1nc(C)n(-c2ncc(C(F)(F)F)cc2Cl)c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010280/BDB010280.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010280/BDB010280.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010280/BDB010280.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010280/BDB010280.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010280/BDB010280.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Regulatory protein GAL4
P37231
E3 ligase component 		BindingDB:BDBM222700 EC50 2740 nM Low DOI: 10.7270/Q27M06SS 1