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US20240059691, Example 4296

E3L032449
Internal ID: BDB032449
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032449/BDB032449.sdf
Basic Properties
Compound ID
E3L032449
Internal ID
BDB032449
Molecular formula
C24H30ClN5O
Molecular weight
439.991000
Exact mass
439.213888
XLogP
4.8669
TPSA
76.3000
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
TVXGWIZPUXEVHQ-UHFFFAOYSA-N
SMILES
CC(C)N1CCC(OCc2cc(CNc3ccc4c(N)ncc(Cl)c4c3)ccn2)CC1
Aliases
BDBM652679 (preferred) US20240059691, Example 4296 (source_name) BDBM652679 (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:BDBM652679 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652679 Open - 10.7270/Q2NG4VVD
PubChem CID171362804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CCC(OCc2cc(CNc3ccc4c(N)ncc(Cl)c4c3)ccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032449/BDB032449.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032449/BDB032449.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032449/BDB032449.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032449/BDB032449.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032449/BDB032449.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652679 IC50 2000 nM Low DOI: 10.7270/Q2NG4VVD 1