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BDBM652434

E3L032209
Internal ID: BDB032209
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032209/BDB032209.sdf
Basic Properties
Compound ID
E3L032209
Internal ID
BDB032209
Molecular formula
C21H19N5O
Molecular weight
357.417000
Exact mass
357.158960
XLogP
3.7981
TPSA
85.9500
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 6500.00000000 nM
1 activity record(s) imported
InChIKey
ZHTZBFPCLWXXFT-UHFFFAOYSA-N
SMILES
Nc1nccc2cc(NCc3ccc(OCc4ccncc4)nc3)ccc12
Aliases
BDBM652434 (preferred) 6-N-{[6-(pyridin-4-ylmethoxy)pyridin-3-yl]methyl}isoquinoline-1,6-diamine (source_name) BDBM652434 (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:BDBM652434 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652434 Open - 10.7270/Q2NG4VVD
PubChem CID170928493 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc2cc(NCc3ccc(OCc4ccncc4)nc3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032209/BDB032209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032209/BDB032209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032209/BDB032209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032209/BDB032209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032209/BDB032209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652434 IC50 6500 nM Low DOI: 10.7270/Q2NG4VVD 1