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US20240059691, Example 2186

E3L032377
Internal ID: BDB032377
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032377/BDB032377.sdf
Basic Properties
Compound ID
E3L032377
Internal ID
BDB032377
Molecular formula
C23H28N4O
Molecular weight
376.504000
Exact mass
376.226312
XLogP
4.0399
TPSA
63.4100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
YGRNPRKEECJLCM-UHFFFAOYSA-N
SMILES
CN1CCC(OCc2ccc(CNc3cccc4c(N)nccc34)cc2)CC1
Aliases
BDBM652606 (preferred) US20240059691, Example 2186 (source_name) BDBM652606 (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:BDBM652606 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652606 Open - 10.7270/Q2NG4VVD
PubChem CID163390213 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(OCc2ccc(CNc3cccc4c(N)nccc34)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032377/BDB032377.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032377/BDB032377.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032377/BDB032377.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032377/BDB032377.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032377/BDB032377.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652606 IC50 200 nM Moderate DOI: 10.7270/Q2NG4VVD 1