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BDBM45631

E3L002761
Internal ID: BDB002761
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002761/BDB002761.sdf
Basic Properties
Compound ID
E3L002761
Internal ID
BDB002761
Molecular formula
C19H15N3O7
Molecular weight
397.343000
Exact mass
397.091000
XLogP
1.8467
TPSA
146.9200
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YADQMOCGCHWYFL-UHFFFAOYSA-N
SMILES
O=C(O)Cc1ccc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
Aliases
BDBM45631 (preferred) (4-{[3-(5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}phenyl)acetic acid (source_name) BDBM45631 (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:BDBM45631 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45631 Open - 10.7270/Q21G0JQS
PubChem CID1262374 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1ccc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002761/BDB002761.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002761/BDB002761.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002761/BDB002761.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002761/BDB002761.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002761/BDB002761.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45631 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1