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BDBM45712

E3L002842
Internal ID: BDB002842
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002842/BDB002842.sdf
Basic Properties
Compound ID
E3L002842
Internal ID
BDB002842
Molecular formula
C13H15N3O2
Molecular weight
245.282000
Exact mass
245.116427
XLogP
1.2048
TPSA
67.3800
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
18 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KHZWEPGFJACMBA-XVNCSPBISA-N
SMILES
CCOC(=O)/C(C#N)=C/N=c1\ccc(C)cn1C
Aliases
BDBM45712 (preferred) BDBM45712 (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:BDBM45712 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45712 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)/C(C#N)=C/N=c1\ccc(C)cn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002842/BDB002842.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002842/BDB002842.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002842/BDB002842.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002842/BDB002842.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002842/BDB002842.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45712 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1