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BDBM45300

E3L002431
Internal ID: BDB002431
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002431/BDB002431.sdf
Basic Properties
Compound ID
E3L002431
Internal ID
BDB002431
Molecular formula
C20H20N2O3S
Molecular weight
368.458000
Exact mass
368.119463
XLogP
3.8573
TPSA
51.5400
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RUTPMPRKXUCPQD-UHFFFAOYSA-N
SMILES
CCOC(=O)c1cc2sccc2n1CC(=O)N1c2ccccc2CC1C
Aliases
BDBM45300 (preferred) 4-[2-(2-Methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester (source_name) BDBM45300 (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:BDBM45300 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45300 Open - 10.7270/Q21G0JQS
PubChem CID650283 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1cc2sccc2n1CC(=O)N1c2ccccc2CC1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002431/BDB002431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002431/BDB002431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002431/BDB002431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002431/BDB002431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002431/BDB002431.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45300 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1