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BDBM32758

E3L001629
Internal ID: BDB001629
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001629/BDB001629.sdf
Basic Properties
Compound ID
E3L001629
Internal ID
BDB001629
Molecular formula
C17H14N2O7
Molecular weight
358.306000
Exact mass
358.080101
XLogP
1.6979
TPSA
113.6500
HBA / HBD
7 / 0
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 8284.00000000 nM
2 activity record(s) imported
InChIKey
HAPFPNSMGAADOQ-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(C)n(C(=O)c2ccco2)c(=O)n1C(=O)c1ccco1
Aliases
BDBM32758 (preferred) Ethyl 1,3-bis(furan-2-carbonyl)-5-methyl-2-oxoimidazole-4-carboxylate (source_name) BDBM32758 (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:BDBM32758 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32758 Open - 10.7270/Q2BC3WZZ; 10.7270/Q21G0JQS
PubChem CID650772 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(C)n(C(=O)c2ccco2)c(=O)n1C(=O)c1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001629/BDB001629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001629/BDB001629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001629/BDB001629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001629/BDB001629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001629/BDB001629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32758 IC50 8284 nM Low DOI: 10.7270/Q2BC3WZZ 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32758 IC50 8284 nM Low DOI: 10.7270/Q21G0JQS 1