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BDBM45504

E3L002635
Internal ID: BDB002635
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002635/BDB002635.sdf
Basic Properties
Compound ID
E3L002635
Internal ID
BDB002635
Molecular formula
C22H23N3O4
Molecular weight
393.443000
Exact mass
393.168856
XLogP
2.3866
TPSA
86.7900
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RLDMRPHRFBJWCC-UHFFFAOYSA-N
SMILES
Cc1ccc(C)c(NC(=O)CN(C)C(=O)CCN2C(=O)c3ccccc3C2=O)c1
Aliases
BDBM45504 (preferred) N-[2-(2,5-dimethylanilino)-2-oxoethyl]-3-(1,3-dioxoisoindol-2-yl)-N-methylpropanamide (source_name) BDBM45504 (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:BDBM45504 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45504 Open - 10.7270/Q21G0JQS
PubChem CID2672602 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C)c(NC(=O)CN(C)C(=O)CCN2C(=O)c3ccccc3C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002635/BDB002635.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002635/BDB002635.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002635/BDB002635.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002635/BDB002635.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002635/BDB002635.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45504 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1