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US20240059691, Example 2253

E3L032409
Internal ID: BDB032409
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032409/BDB032409.sdf
Basic Properties
Compound ID
E3L032409
Internal ID
BDB032409
Molecular formula
C24H24N6O
Molecular weight
412.497000
Exact mass
412.201159
XLogP
3.2782
TPSA
92.2300
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 6500.00000000 nM
1 activity record(s) imported
InChIKey
JIVCKBWBZVHAIV-UHFFFAOYSA-N
SMILES
Nc1nccc2c(NCc3ccc(N4CC5(CC(O)c6nccn65)C4)cc3)cccc12
Aliases
BDBM652638 (preferred) US20240059691, Example 2253 (source_name) BDBM652638 (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:BDBM652638 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652638 Open - 10.7270/Q2NG4VVD
PubChem CID171362786 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc2c(NCc3ccc(N4CC5(CC(O)c6nccn65)C4)cc3)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032409/BDB032409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032409/BDB032409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032409/BDB032409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032409/BDB032409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032409/BDB032409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652638 IC50 6500 nM Low DOI: 10.7270/Q2NG4VVD 1