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US20240059691, Example 4426

E3L032480
Internal ID: BDB032480
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032480/BDB032480.sdf
Basic Properties
Compound ID
E3L032480
Internal ID
BDB032480
Molecular formula
C20H24N6
Molecular weight
348.454000
Exact mass
348.206245
XLogP
2.5759
TPSA
70.3100
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
ILJYYWNJCGUIRQ-UHFFFAOYSA-N
SMILES
CN1CCN(c2cc(CNc3cccc4c(N)nccc34)ccn2)CC1
Aliases
BDBM652711 (preferred) US20240059691, Example 4426 (source_name) BDBM652711 (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:BDBM652711 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652711 Open - 10.7270/Q2NG4VVD
PubChem CID170928346 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2cc(CNc3cccc4c(N)nccc34)ccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032480/BDB032480.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032480/BDB032480.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032480/BDB032480.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032480/BDB032480.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032480/BDB032480.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652711 IC50 25000 nM Low DOI: 10.7270/Q2NG4VVD 1