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BDBM33443

E3L001753
Internal ID: BDB001753
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001753/BDB001753.sdf
Basic Properties
Compound ID
E3L001753
Internal ID
BDB001753
Molecular formula
C17H24N2O2
Molecular weight
288.391000
Exact mass
288.183778
XLogP
2.8640
TPSA
32.7800
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VBKXUROPLKYGPJ-FYWRMAATSA-N
SMILES
CCOC(=O)N1CCN(C/C(C)=C/c2ccccc2)CC1
Aliases
BDBM33443 (preferred) ethyl 4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazine-1-carboxylate (source_name) BDBM33443 (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:BDBM33443 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33443 Open - 10.7270/Q2PV6HQB
PubChem CID782678 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N1CCN(C/C(C)=C/c2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001753/BDB001753.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001753/BDB001753.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001753/BDB001753.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001753/BDB001753.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001753/BDB001753.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33443 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1