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US20240059691, Example 4274

E3L032431
Internal ID: BDB032431
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032431/BDB032431.sdf
Basic Properties
Compound ID
E3L032431
Internal ID
BDB032431
Molecular formula
C24H27N5O2
Molecular weight
417.513000
Exact mass
417.216475
XLogP
3.4598
TPSA
93.3700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
MQDHBZFMRCCJMC-UHFFFAOYSA-N
SMILES
CC(=O)N1CC2CC1CC2COc1cc(CNc2cccc3c(N)nccc23)ccn1
Aliases
BDBM652660 (preferred) US20240059691, Example 4274 (source_name) BDBM652660 (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:BDBM652660 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652660 Open - 10.7270/Q2NG4VVD
PubChem CID163390261 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CC2CC1CC2COc1cc(CNc2cccc3c(N)nccc23)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032431/BDB032431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032431/BDB032431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032431/BDB032431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032431/BDB032431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032431/BDB032431.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652660 IC50 2000 nM Low DOI: 10.7270/Q2NG4VVD 1