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BDBM50386271

E3L054758
Internal ID: BDB054758
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB054758/BDB054758.sdf
Basic Properties
Compound ID
E3L054758
Internal ID
BDB054758
Molecular formula
C28H26ClN3O4
Molecular weight
503.986000
Exact mass
503.161184
XLogP
3.8379
TPSA
78.9500
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 500000.00000000 nM
1 activity record(s) imported
InChIKey
ZIKSLKHARJRZCC-RUZDIDTESA-N
SMILES
O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@H]1Cc2ccccc2CN1C(=O)Cc1ccc(Cl)cc1
Aliases
BDBM50386271 (preferred) (3R)-2-[2-(4-chlorophenyl)acetyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (source_name) BDBM50386271 (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:BDBM50386271 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50386271 Open - 10.1016/j.ejmech.2012.06.032 PMID: 22770607
PubChem CID66573845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@H]1Cc2ccccc2CN1C(=O)Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054758/BDB054758.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054758/BDB054758.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054758/BDB054758.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054758/BDB054758.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054758/BDB054758.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50386271 IC50 >500000 nM Low DOI: 10.1016/j.ejmech.2012.06.032
PMID: 22770607 		1