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US20240059691, Example 10001

E3L032532
Internal ID: BDB032532
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032532/BDB032532.sdf
Basic Properties
Compound ID
E3L032532
Internal ID
BDB032532
Molecular formula
C24H24F2N8
Molecular weight
462.508000
Exact mass
462.209199
XLogP
4.1028
TPSA
88.9900
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
WNPIAQBIXAUOBA-UHFFFAOYSA-N
SMILES
Nc1nccc2c(N3CCCC3c3ccc(N4CCn5c(nnc5C(F)F)C4)nc3)cccc12
Aliases
BDBM652768 (preferred) US20240059691, Example 10001 (source_name) BDBM652768 (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:BDBM652768 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652768 Open - 10.7270/Q2NG4VVD
PubChem CID171362865 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc2c(N3CCCC3c3ccc(N4CCn5c(nnc5C(F)F)C4)nc3)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032532/BDB032532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032532/BDB032532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032532/BDB032532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032532/BDB032532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032532/BDB032532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652768 IC50 2000 nM Low DOI: 10.7270/Q2NG4VVD 1