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US20240059691, Example 4277

E3L032434
Internal ID: BDB032434
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032434/BDB032434.sdf
Basic Properties
Compound ID
E3L032434
Internal ID
BDB032434
Molecular formula
C23H27N5O
Molecular weight
389.503000
Exact mass
389.221560
XLogP
3.5431
TPSA
76.3000
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
LRIAAYQSNNESBQ-UHFFFAOYSA-N
SMILES
CN1CC2CC1CC2COc1cc(CNc2ccc3c(N)nccc3c2)ccn1
Aliases
BDBM652663 (preferred) US20240059691, Example 4277 (source_name) BDBM652663 (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:BDBM652663 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652663 Open - 10.7270/Q2NG4VVD
PubChem CID163390550 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC2CC1CC2COc1cc(CNc2ccc3c(N)nccc3c2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032434/BDB032434.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032434/BDB032434.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032434/BDB032434.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032434/BDB032434.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032434/BDB032434.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652663 IC50 200 nM Moderate DOI: 10.7270/Q2NG4VVD 1