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BDBM50525764

E3L059212
Internal ID: BDB059212
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB059212/BDB059212.sdf
Basic Properties
Compound ID
E3L059212
Internal ID
BDB059212
Molecular formula
C28H28ClN5O5
Molecular weight
550.015000
Exact mass
549.177897
XLogP
6.2117
TPSA
125.6500
HBA / HBD
6 / 3
Rotatable bonds
3
Heavy atoms / rings
39 / 5
Activity summary
Ki > 3050.00000000 nM
1 activity record(s) imported
InChIKey
ZRELHZVMHRERCT-KXHVVKIWSA-N
SMILES
COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3cccc(Cl)c3)OC1=O)c1nc-2c[nH]1
Aliases
BDBM50525764 (preferred) methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate (source_name) BDBM50525764 (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:BDBM50525764 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50525764 Open - 10.1016/j.bmcl.2019.08.008 PMID: 31445854
PubChem CID71260387 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3cccc(Cl)c3)OC1=O)c1nc-2c[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059212/BDB059212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059212/BDB059212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059212/BDB059212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059212/BDB059212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059212/BDB059212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50525764 Ki >3050 nM Low DOI: 10.1016/j.bmcl.2019.08.008
PMID: 31445854 		1