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US20240059691, Example 4468

E3L032517
Internal ID: BDB032517
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032517/BDB032517.sdf
Basic Properties
Compound ID
E3L032517
Internal ID
BDB032517
Molecular formula
C22H23N7O
Molecular weight
401.474000
Exact mass
401.196408
XLogP
3.4090
TPSA
103.7700
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
VCSMMVIIOANDQA-UHFFFAOYSA-N
SMILES
Cn1c(COc2cc(CNc3cccc4c(N)nccc34)ccn2)nnc1C1CC1
Aliases
BDBM652748 (preferred) US20240059691, Example 4468 (source_name) BDBM652748 (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:BDBM652748 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652748 Open - 10.7270/Q2NG4VVD
PubChem CID171362854 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(COc2cc(CNc3cccc4c(N)nccc34)ccn2)nnc1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032517/BDB032517.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032517/BDB032517.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032517/BDB032517.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032517/BDB032517.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032517/BDB032517.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652748 IC50 2000 nM Low DOI: 10.7270/Q2NG4VVD 1