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BDBM45666

E3L002796
Internal ID: BDB002796
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002796/BDB002796.sdf
Basic Properties
Compound ID
E3L002796
Internal ID
BDB002796
Molecular formula
C22H27N3O2
Molecular weight
365.477000
Exact mass
365.210327
XLogP
3.5196
TPSA
47.3600
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LPPFLTHBSKJODI-UHFFFAOYSA-N
SMILES
CC12CCC(c3c(C(=O)N4CCOCC4)nn(-c4ccccc4)c31)C2(C)C
Aliases
BDBM45666 (preferred) Morpholin-4-yl-(1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methanone (source_name) BDBM45666 (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:BDBM45666 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45666 Open - 10.7270/Q21G0JQS
PubChem CID4226568 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC12CCC(c3c(C(=O)N4CCOCC4)nn(-c4ccccc4)c31)C2(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002796/BDB002796.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002796/BDB002796.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002796/BDB002796.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002796/BDB002796.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002796/BDB002796.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45666 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1