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BDBM40333

E3L002000
Internal ID: BDB002000
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002000/BDB002000.sdf
Basic Properties
Compound ID
E3L002000
Internal ID
BDB002000
Molecular formula
C20H32N6O
Molecular weight
372.517000
Exact mass
372.263760
XLogP
2.9618
TPSA
63.2200
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
URTFIYKUVXFXPK-UHFFFAOYSA-N
SMILES
CC(C)CC(c1nnnn1Cc1ccco1)N1CCN(C2CCCC2)CC1
Aliases
BDBM40333 (preferred) 1-Cyclopentyl-4-[1-[1-(2-furanylmethyl)-5-tetrazolyl]-3-methylbutyl]piperazine;hydrochloride (source_name) BDBM40333 (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:BDBM40333 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40333 Open - 10.7270/Q2BC3WZZ
PubChem CID650779 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(c1nnnn1Cc1ccco1)N1CCN(C2CCCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002000/BDB002000.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002000/BDB002000.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002000/BDB002000.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002000/BDB002000.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002000/BDB002000.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40333 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1