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BDBM45617

E3L002747
Internal ID: BDB002747
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002747/BDB002747.sdf
Basic Properties
Compound ID
E3L002747
Internal ID
BDB002747
Molecular formula
C25H28N4O3
Molecular weight
432.524000
Exact mass
432.216141
XLogP
2.6218
TPSA
87.4700
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WNXLWPJFYKCXRM-UHFFFAOYSA-N
SMILES
Cc1cc(CNC(=O)CC2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)on1
Aliases
BDBM45617 (preferred) 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-[(3-methyl-5-isoxazolyl)methyl]acetamide (source_name) BDBM45617 (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:BDBM45617 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45617 Open - 10.7270/Q21G0JQS
PubChem CID16190888 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CNC(=O)CC2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002747/BDB002747.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002747/BDB002747.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002747/BDB002747.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002747/BDB002747.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002747/BDB002747.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45617 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1