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BDBM40340

E3L002007
Internal ID: BDB002007
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002007/BDB002007.sdf
Basic Properties
Compound ID
E3L002007
Internal ID
BDB002007
Molecular formula
C24H28N4O
Molecular weight
388.515000
Exact mass
388.226312
XLogP
3.8037
TPSA
60.2300
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ZEBRMTVTXWFYBM-UHFFFAOYSA-N
SMILES
CC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1
Aliases
BDBM40340 (preferred) 3-[4-(2-Methylpropanoyl)piperazin-1-yl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (source_name) BDBM40340 (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:BDBM40340 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40340 Open - 10.7270/Q2BC3WZZ
PubChem CID658245 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002007/BDB002007.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002007/BDB002007.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002007/BDB002007.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002007/BDB002007.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002007/BDB002007.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40340 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1