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US20240059691, Example 4265

E3L032422
Internal ID: BDB032422
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032422/BDB032422.sdf
Basic Properties
Compound ID
E3L032422
Internal ID
BDB032422
Molecular formula
C23H26F3N5O
Molecular weight
445.489000
Exact mass
445.208945
XLogP
4.5635
TPSA
76.3000
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
RETOSFBTHJWCPW-UHFFFAOYSA-N
SMILES
CN1CCC(COc2cc(CNc3ccc4c(N)nccc4c3)cc(C(F)(F)F)n2)CC1
Aliases
BDBM652651 (preferred) US20240059691, Example 4265 (source_name) BDBM652651 (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:BDBM652651 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652651 Open - 10.7270/Q2NG4VVD
PubChem CID163390563 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(COc2cc(CNc3ccc4c(N)nccc4c3)cc(C(F)(F)F)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032422/BDB032422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032422/BDB032422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032422/BDB032422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032422/BDB032422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032422/BDB032422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652651 IC50 200 nM Moderate DOI: 10.7270/Q2NG4VVD 1