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BDBM45611

E3L002741
Internal ID: BDB002741
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002741/BDB002741.sdf
Basic Properties
Compound ID
E3L002741
Internal ID
BDB002741
Molecular formula
C25H35N3O4
Molecular weight
441.572000
Exact mass
441.262757
XLogP
2.9077
TPSA
71.1100
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DIYPYPPEYMSWQN-UHFFFAOYSA-N
SMILES
C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1cccc(OC)c1OC
Aliases
BDBM45611 (preferred) 3-[2-(2,2-Diallylpyrrolidin-1-yl)-2-oxoethyl]-4-(2,3-dimethoxybenzyl)piperazin-2-one (source_name) BDBM45611 (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:BDBM45611 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45611 Open - 10.7270/Q21G0JQS
PubChem CID16189918 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1cccc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002741/BDB002741.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002741/BDB002741.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002741/BDB002741.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002741/BDB002741.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002741/BDB002741.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45611 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1