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US20240059691, Example 1019

E3L032214
Internal ID: BDB032214
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032214/BDB032214.sdf
Basic Properties
Compound ID
E3L032214
Internal ID
BDB032214
Molecular formula
C23H28N4O
Molecular weight
376.504000
Exact mass
376.226312
XLogP
3.7178
TPSA
64.2700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 6500.00000000 nM
1 activity record(s) imported
InChIKey
XKTDDALNYPOARH-UHFFFAOYSA-N
SMILES
CN1CCC(COc2ccc(CCc3cccc4c(N)nccc34)cn2)CC1
Aliases
BDBM652439 (preferred) US20240059691, Example 1019 (source_name) BDBM652439 (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:BDBM652439 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652439 Open - 10.7270/Q2NG4VVD
PubChem CID170928497 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(COc2ccc(CCc3cccc4c(N)nccc34)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032214/BDB032214.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032214/BDB032214.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032214/BDB032214.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032214/BDB032214.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032214/BDB032214.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652439 IC50 6500 nM Low DOI: 10.7270/Q2NG4VVD 1