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BDBM652673

E3L032444
Internal ID: BDB032444
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032444/BDB032444.sdf
Basic Properties
Compound ID
E3L032444
Internal ID
BDB032444
Molecular formula
C21H24N4
Molecular weight
332.451000
Exact mass
332.200097
XLogP
4.0249
TPSA
54.1800
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
CILUVFWKTWEZAT-UHFFFAOYSA-N
SMILES
Nc1nccc2cc(NCc3cccc(CN4CCCC4)c3)ccc12
Aliases
BDBM652673 (preferred) 6-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}isoquinoline-1,6-diamine (source_name) BDBM652673 (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:BDBM652673 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652673 Open - 10.7270/Q2NG4VVD
PubChem CID170928492 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc2cc(NCc3cccc(CN4CCCC4)c3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032444/BDB032444.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032444/BDB032444.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032444/BDB032444.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032444/BDB032444.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032444/BDB032444.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652673 IC50 25000 nM Low DOI: 10.7270/Q2NG4VVD 1