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BDBM45731

E3L002861
Internal ID: BDB002861
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002861/BDB002861.sdf
Basic Properties
Compound ID
E3L002861
Internal ID
BDB002861
Molecular formula
C20H24N4O4
Molecular weight
384.436000
Exact mass
384.179755
XLogP
1.5606
TPSA
114.0900
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YTDDFCANVWCPRB-QRIPLOBPSA-N
SMILES
C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC)C3)c1
Aliases
BDBM45731 (preferred) (8R)-3-(3-methacrylamidophenyl)-7-propionyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (source_name) BDBM45731 (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:BDBM45731 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45731 Open - 10.7270/Q21G0JQS
PubChem CID16745481 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)CC)C3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002861/BDB002861.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002861/BDB002861.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002861/BDB002861.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002861/BDB002861.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002861/BDB002861.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45731 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1