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US20240059691, Example 1135

E3L032250
Internal ID: BDB032250
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032250/BDB032250.sdf
Basic Properties
Compound ID
E3L032250
Internal ID
BDB032250
Molecular formula
C24H27N7O
Molecular weight
429.528000
Exact mass
429.227708
XLogP
3.3528
TPSA
105.1200
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 6500.00000000 nM
1 activity record(s) imported
InChIKey
HTMRVUDGLWUJCD-UHFFFAOYSA-N
SMILES
CC(C)(O)C1CN(c2ccc(CNc3cccc4c(N)nccc34)cn2)Cc2nccn21
Aliases
BDBM652478 (preferred) US20240059691, Example 1135 (source_name) BDBM652478 (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:BDBM652478 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652478 Open - 10.7270/Q2NG4VVD
PubChem CID171362668 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)C1CN(c2ccc(CNc3cccc4c(N)nccc34)cn2)Cc2nccn21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032250/BDB032250.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032250/BDB032250.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032250/BDB032250.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032250/BDB032250.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032250/BDB032250.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652478 IC50 6500 nM Low DOI: 10.7270/Q2NG4VVD 1