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BDBM45527

E3L002657
Internal ID: BDB002657
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002657/BDB002657.sdf
Basic Properties
Compound ID
E3L002657
Internal ID
BDB002657
Molecular formula
C21H15NO6
Molecular weight
377.352000
Exact mass
377.089937
XLogP
2.6931
TPSA
93.8900
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CNXFUCHWWVCFBK-UHFFFAOYSA-N
SMILES
Cc1cc(=O)oc2cc(OC(=O)CCN3C(=O)c4ccccc4C3=O)ccc12
Aliases
BDBM45527 (preferred) 4-methyl-2-oxo-2H-chromen-7-yl 3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate (source_name) BDBM45527 (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:BDBM45527 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45527 Open - 10.7270/Q21G0JQS
PubChem CID1184687 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(=O)oc2cc(OC(=O)CCN3C(=O)c4ccccc4C3=O)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002657/BDB002657.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002657/BDB002657.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002657/BDB002657.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002657/BDB002657.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002657/BDB002657.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45527 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1