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US20240059691, Example 1281

E3L032319
Internal ID: BDB032319
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032319/BDB032319.sdf
Basic Properties
Compound ID
E3L032319
Internal ID
BDB032319
Molecular formula
C18H20F2N8
Molecular weight
386.410000
Exact mass
386.177899
XLogP
2.6797
TPSA
83.7900
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
MVTSWVVCDNHUJS-UHFFFAOYSA-N
SMILES
CNc1cc(NCc2ccc(N3CCn4c(nnc4C(F)F)C3)nc2)ccn1
Aliases
BDBM652547 (preferred) US20240059691, Example 1281 (source_name) BDBM652547 (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:BDBM652547 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652547 Open - 10.7270/Q2NG4VVD
PubChem CID171362728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1cc(NCc2ccc(N3CCn4c(nnc4C(F)F)C3)nc2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032319/BDB032319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032319/BDB032319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032319/BDB032319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032319/BDB032319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032319/BDB032319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652547 IC50 25000 nM Low DOI: 10.7270/Q2NG4VVD 1