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BDBM45288

E3L002419
Internal ID: BDB002419
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002419/BDB002419.sdf
Basic Properties
Compound ID
E3L002419
Internal ID
BDB002419
Molecular formula
C17H20N4
Molecular weight
280.375000
Exact mass
280.168797
XLogP
2.4751
TPSA
43.1600
HBA / HBD
4 / 0
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RBMMHDHXQQMEMH-UHFFFAOYSA-N
SMILES
Cc1cc(C)c2nc(N3CCN(C)CC3)c(C#N)cc2c1
Aliases
BDBM45288 (preferred) 6,8-Dimethyl-2-(4-methyl-piperazin-1-yl)-quinoline-3-carbonitrile (source_name) BDBM45288 (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:BDBM45288 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45288 Open - 10.7270/Q21G0JQS
PubChem CID644966 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c2nc(N3CCN(C)CC3)c(C#N)cc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002419/BDB002419.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002419/BDB002419.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002419/BDB002419.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002419/BDB002419.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002419/BDB002419.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45288 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1