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BDBM40366

E3L002033
Internal ID: BDB002033
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002033/BDB002033.sdf
Basic Properties
Compound ID
E3L002033
Internal ID
BDB002033
Molecular formula
C23H31N3O2
Molecular weight
381.520000
Exact mass
381.241627
XLogP
4.0167
TPSA
53.5100
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FIWLCMQMHSJMAX-UHFFFAOYSA-N
SMILES
O=C1C(c2ccncc2)N(CCC2=CCCCC2)C(=O)CN1C1CCCCC1
Aliases
BDBM40366 (preferred) 4-[2-(1-Cyclohexenyl)ethyl]-1-cyclohexyl-3-pyridin-4-ylpiperazine-2,5-dione (source_name) BDBM40366 (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:BDBM40366 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40366 Open - 10.7270/Q2BC3WZZ
PubChem CID3241930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(c2ccncc2)N(CCC2=CCCCC2)C(=O)CN1C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002033/BDB002033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002033/BDB002033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002033/BDB002033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002033/BDB002033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002033/BDB002033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40366 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1