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BDBM652423

E3L032198
Internal ID: BDB032198
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032198/BDB032198.sdf
Basic Properties
Compound ID
E3L032198
Internal ID
BDB032198
Molecular formula
C22H26N4O
Molecular weight
362.477000
Exact mass
362.210661
XLogP
3.9021
TPSA
63.4100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 6500.00000000 nM
1 activity record(s) imported
InChIKey
NKLMFKCXUKBJOU-UHFFFAOYSA-N
SMILES
CN1CCC(Oc2ccc(CNc3ccc4ccnc(N)c4c3)cc2)CC1
Aliases
BDBM652423 (preferred) 7-N-({4-[(1-methylpiperidin-4-yl)oxy]phenyl}methyl)isoquinoline-1,7-diamine (source_name) BDBM652423 (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:BDBM652423 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652423 Open - 10.7270/Q2NG4VVD
PubChem CID163390390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(Oc2ccc(CNc3ccc4ccnc(N)c4c3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032198/BDB032198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032198/BDB032198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032198/BDB032198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032198/BDB032198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032198/BDB032198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652423 IC50 6500 nM Low DOI: 10.7270/Q2NG4VVD 1