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BDBM45687

E3L002817
Internal ID: BDB002817
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002817/BDB002817.sdf
Basic Properties
Compound ID
E3L002817
Internal ID
BDB002817
Molecular formula
C23H25N5S
Molecular weight
403.555000
Exact mass
403.183067
XLogP
4.7588
TPSA
53.9400
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FUAUHVLEKGYOBZ-UHFFFAOYSA-N
SMILES
CN(C)CCNc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3
Aliases
BDBM45687 (preferred) N,N-Dimethyl-N'-(5-phenyl-1,2,3,4-tetrahydro-7-thia-6,9,11-triaza-benzo[c]fluoren-8-yl)-ethane-1,2-diam ine (source_name) BDBM45687 (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:BDBM45687 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45687 Open - 10.7270/Q21G0JQS
PubChem CID1919081 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCNc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002817/BDB002817.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002817/BDB002817.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002817/BDB002817.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002817/BDB002817.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002817/BDB002817.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45687 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1