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US20240059691, Example 1250

E3L032294
Internal ID: BDB032294
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032294/BDB032294.sdf
Basic Properties
Compound ID
E3L032294
Internal ID
BDB032294
Molecular formula
C21H22N8O
Molecular weight
402.462000
Exact mass
402.191657
XLogP
2.4444
TPSA
107.0100
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
VARXLQCHRPURJT-UHFFFAOYSA-N
SMILES
COc1nnc2n1CCN(c1ccc(CNc3cccc4c(N)nccc34)cn1)C2
Aliases
BDBM652522 (preferred) US20240059691, Example 1250 (source_name) BDBM652522 (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:BDBM652522 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652522 Open - 10.7270/Q2NG4VVD
PubChem CID171362708 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nnc2n1CCN(c1ccc(CNc3cccc4c(N)nccc34)cn1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032294/BDB032294.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032294/BDB032294.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032294/BDB032294.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032294/BDB032294.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032294/BDB032294.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652522 IC50 2000 nM Low DOI: 10.7270/Q2NG4VVD 1