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BDBM40363

E3L002030
Internal ID: BDB002030
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002030/BDB002030.sdf
Basic Properties
Compound ID
E3L002030
Internal ID
BDB002030
Molecular formula
C25H27ClN4O2
Molecular weight
450.970000
Exact mass
450.182254
XLogP
4.0369
TPSA
57.7000
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ZPVWRXFBRZSFAZ-UHFFFAOYSA-N
SMILES
COc1ccc(N2CCN(C(CNC(=O)c3cccc(Cl)c3)c3cccnc3)CC2)cc1
Aliases
BDBM40363 (preferred) 3-chloro-N-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl}benzamide (source_name) BDBM40363 (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:BDBM40363 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40363 Open - 10.7270/Q2BC3WZZ
PubChem CID3240145 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N2CCN(C(CNC(=O)c3cccc(Cl)c3)c3cccnc3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002030/BDB002030.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002030/BDB002030.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002030/BDB002030.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002030/BDB002030.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002030/BDB002030.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40363 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1