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N-(3,4-dimethylphenyl)-3-pyrrol-1-ylpropanamide

E3L002599
Internal ID: BDB002599
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002599/BDB002599.sdf
Basic Properties
Compound ID
E3L002599
Internal ID
BDB002599
Molecular formula
C15H18N2O
Molecular weight
242.322000
Exact mass
242.141913
XLogP
3.1337
TPSA
34.0300
HBA / HBD
1 / 1
Rotatable bonds
4
Heavy atoms / rings
18 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LVVGKPGKLWGIFV-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)CCn2cccc2)cc1C
Aliases
BDBM45468 (preferred) N-(3,4-dimethylphenyl)-3-pyrrol-1-ylpropanamide (source_name) BDBM45468 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM45468 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45468 Open - 10.7270/Q21G0JQS
PubChem CID6941500 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)CCn2cccc2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002599/BDB002599.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002599/BDB002599.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002599/BDB002599.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002599/BDB002599.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002599/BDB002599.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45468 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1