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US20240059691, Example 1031

E3L032223
Internal ID: BDB032223
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032223/BDB032223.sdf
Basic Properties
Compound ID
E3L032223
Internal ID
BDB032223
Molecular formula
C21H22N6O
Molecular weight
374.448000
Exact mass
374.185509
XLogP
3.4897
TPSA
90.8800
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
ODERHBIXDZNQHO-UHFFFAOYSA-N
SMILES
Nc1nccc2cc(NCc3ccc(OCCCn4ccnc4)nc3)ccc12
Aliases
BDBM652451 (preferred) US20240059691, Example 1031 (source_name) BDBM652451 (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:BDBM652451 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652451 Open - 10.7270/Q2NG4VVD
PubChem CID170928404 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc2cc(NCc3ccc(OCCCn4ccnc4)nc3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032223/BDB032223.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032223/BDB032223.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032223/BDB032223.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032223/BDB032223.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032223/BDB032223.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652451 IC50 2000 nM Low DOI: 10.7270/Q2NG4VVD 1