< Back to small molecule database

BDBM652528

E3L032300
Internal ID: BDB032300
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032300/BDB032300.sdf
Basic Properties
Compound ID
E3L032300
Internal ID
BDB032300
Molecular formula
C18H25N5
Molecular weight
311.433000
Exact mass
311.210996
XLogP
2.8424
TPSA
53.0800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
HIIDKOYKBYPIAD-UHFFFAOYSA-N
SMILES
CN1CCC(CNc2ccc(CNc3ccncc3)cn2)CC1
Aliases
BDBM652528 (preferred) N-((1-methylpiperidin-4-yl)methyl)-5-((pyridin-4-ylamino)methyl)pyridin-2-amine (source_name) BDBM652528 (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:BDBM652528 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652528 Open - 10.7270/Q2NG4VVD
PubChem CID170928472 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(CNc2ccc(CNc3ccncc3)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032300/BDB032300.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032300/BDB032300.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032300/BDB032300.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032300/BDB032300.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032300/BDB032300.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652528 IC50 25000 nM Low DOI: 10.7270/Q2NG4VVD 1