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US20240059691, Example 4413

E3L032467
Internal ID: BDB032467
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032467/BDB032467.sdf
Basic Properties
Compound ID
E3L032467
Internal ID
BDB032467
Molecular formula
C23H25N7O
Molecular weight
415.501000
Exact mass
415.212058
XLogP
3.3654
TPSA
103.7700
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
FDSAYBOXNBUDLW-UHFFFAOYSA-N
SMILES
Cc1nnc2n1CCC(COc1cc(CNc3ccc4c(N)nccc4c3)ccn1)C2
Aliases
BDBM652698 (preferred) US20240059691, Example 4413 (source_name) BDBM652698 (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:BDBM652698 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652698 Open - 10.7270/Q2NG4VVD
PubChem CID171362813 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc2n1CCC(COc1cc(CNc3ccc4c(N)nccc4c3)ccn1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032467/BDB032467.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032467/BDB032467.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032467/BDB032467.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032467/BDB032467.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032467/BDB032467.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652698 IC50 2000 nM Low DOI: 10.7270/Q2NG4VVD 1