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2-chloro-5-cyano-N-(6-morpholinopyridin-3-yl)benzamide

E3L024084
Internal ID: BDB024084
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB024084/BDB024084.sdf
Basic Properties
Compound ID
E3L024084
Internal ID
BDB024084
Molecular formula
C17H15ClN4O2
Molecular weight
342.786000
Exact mass
342.088353
XLogP
2.6956
TPSA
78.2500
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 25500.00000000 nM
1 activity record(s) imported
InChIKey
MMHNJLDBSTXQLA-UHFFFAOYSA-N
SMILES
N#Cc1ccc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)nc2)c1
Aliases
BDBM541414 (preferred) 2-chloro-5-cyano-N-(6-morpholinopyridin-3-yl)benzamide (source_name) BDBM541414 (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:BDBM541414 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM541414 Open - 10.7270/Q2NK3J6T
PubChem CID138683232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)nc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024084/BDB024084.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024084/BDB024084.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024084/BDB024084.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024084/BDB024084.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024084/BDB024084.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM541414 IC50 25500 nM Low DOI: 10.7270/Q2NK3J6T 1