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US20240059691, Example 4297

E3L032450
Internal ID: BDB032450
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032450/BDB032450.sdf
Basic Properties
Compound ID
E3L032450
Internal ID
BDB032450
Molecular formula
C26H33N5O
Molecular weight
431.584000
Exact mass
431.268511
XLogP
4.5693
TPSA
76.3000
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
ZGZPKQSHBQJIGW-UHFFFAOYSA-N
SMILES
CC(C)N1CC2CCC(C1)C2COc1cc(CNc2cccc3c(N)nccc23)ccn1
Aliases
BDBM652680 (preferred) US20240059691, Example 4297 (source_name) BDBM652680 (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:BDBM652680 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652680 Open - 10.7270/Q2NG4VVD
PubChem CID171362805 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CC2CCC(C1)C2COc1cc(CNc2cccc3c(N)nccc23)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032450/BDB032450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032450/BDB032450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032450/BDB032450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032450/BDB032450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032450/BDB032450.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652680 IC50 200 nM Moderate DOI: 10.7270/Q2NG4VVD 1