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US20240059691, Example 1130

E3L032247
Internal ID: BDB032247
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032247/BDB032247.sdf
Basic Properties
Compound ID
E3L032247
Internal ID
BDB032247
Molecular formula
C22H27N5O
Molecular weight
377.492000
Exact mass
377.221560
XLogP
3.4213
TPSA
87.3000
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 6500.00000000 nM
1 activity record(s) imported
InChIKey
RVZMGIRXGXNIQX-MRXNPFEDSA-N
SMILES
CC(C)(O)[C@@H]1CCN(c2ccc(CNc3cccc4c(N)nccc34)cn2)C1
Aliases
BDBM652475 (preferred) US20240059691, Example 1130 (source_name) BDBM652475 (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:BDBM652475 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652475 Open - 10.7270/Q2NG4VVD
PubChem CID171362666 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)[C@@H]1CCN(c2ccc(CNc3cccc4c(N)nccc34)cn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032247/BDB032247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032247/BDB032247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032247/BDB032247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032247/BDB032247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032247/BDB032247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652475 IC50 6500 nM Low DOI: 10.7270/Q2NG4VVD 1