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US20240059691, Example 1052

E3L032239
Internal ID: BDB032239
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032239/BDB032239.sdf
Basic Properties
Compound ID
E3L032239
Internal ID
BDB032239
Molecular formula
C22H22ClN7O
Molecular weight
435.919000
Exact mass
435.157436
XLogP
3.7104
TPSA
103.7700
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 650.00000000 nM
1 activity record(s) imported
InChIKey
RRDABEWIPOYJNA-UHFFFAOYSA-N
SMILES
Nc1ncc(Cl)c2cc(NCc3cnc(OCC4CCn5ccnc5C4)nc3)ccc12
Aliases
BDBM652467 (preferred) US20240059691, Example 1052 (source_name) BDBM652467 (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:BDBM652467 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652467 Open - 10.7270/Q2NG4VVD
PubChem CID163390364 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncc(Cl)c2cc(NCc3cnc(OCC4CCn5ccnc5C4)nc3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032239/BDB032239.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032239/BDB032239.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032239/BDB032239.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032239/BDB032239.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032239/BDB032239.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652467 IC50 650 nM Moderate DOI: 10.7270/Q2NG4VVD 1