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BDBM45720

E3L002850
Internal ID: BDB002850
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002850/BDB002850.sdf
Basic Properties
Compound ID
E3L002850
Internal ID
BDB002850
Molecular formula
C18H20N2O3
Molecular weight
312.369000
Exact mass
312.147393
XLogP
3.1406
TPSA
67.4300
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VVRCOESFERSGHT-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(NCC(=O)Nc2cc(C)cc(C)c2)cc1
Aliases
BDBM45720 (preferred) Methyl 4-[[2-(3,5-dimethylanilino)-2-oxoethyl]amino]benzoate (source_name) BDBM45720 (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:BDBM45720 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45720 Open - 10.7270/Q21G0JQS
PubChem CID2339009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(NCC(=O)Nc2cc(C)cc(C)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002850/BDB002850.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002850/BDB002850.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002850/BDB002850.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002850/BDB002850.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002850/BDB002850.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45720 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1