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BDBM50621295

E3L063533
Internal ID: BDB063533
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB063533/BDB063533.sdf
Basic Properties
Compound ID
E3L063533
Internal ID
BDB063533
Molecular formula
C13H19BClNO2
Molecular weight
267.565000
Exact mass
267.119737
XLogP
2.9712
TPSA
44.4800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 2
Activity summary
IC50 > 400000.00000000 nM
2 activity record(s) imported
InChIKey
SYLJDSUSDMSOKV-UHFFFAOYSA-N
SMILES
CC1(C)OB(C(N)c2cccc(Cl)c2)OC1(C)C
Aliases
BDBM50621295 (preferred) (3-Chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (source_name) BDBM50621295 (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:BDBM50621295 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621295 Open - 10.7270/Q2RR23NJ PMID: 38628785
PubChem CID133682733 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)OB(C(N)c2cccc(Cl)c2)OC1(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063533/BDB063533.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063533/BDB063533.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063533/BDB063533.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063533/BDB063533.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063533/BDB063533.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50621295 IC50 >400000 nM Low DOI: 10.7270/Q2RR23NJ
PMID: 38628785 		2 source records