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US20240059691, Example 4467

E3L032516
Internal ID: BDB032516
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032516/BDB032516.sdf
Basic Properties
Compound ID
E3L032516
Internal ID
BDB032516
Molecular formula
C23H23F2N7O
Molecular weight
451.481000
Exact mass
451.193215
XLogP
3.9946
TPSA
103.7700
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
YHMGDTWUZGOVRL-UHFFFAOYSA-N
SMILES
Nc1nccc2c(NCc3ccnc(OCC4CCn5c(nnc5C(F)F)C4)c3)cccc12
Aliases
BDBM652747 (preferred) US20240059691, Example 4467 (source_name) BDBM652747 (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:BDBM652747 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652747 Open - 10.7270/Q2NG4VVD
PubChem CID171362853 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc2c(NCc3ccnc(OCC4CCn5c(nnc5C(F)F)C4)c3)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032516/BDB032516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032516/BDB032516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032516/BDB032516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032516/BDB032516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032516/BDB032516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652747 IC50 200 nM Moderate DOI: 10.7270/Q2NG4VVD 1