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BDBM762516

E3L040647
Internal ID: BDB040647
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB040647/BDB040647.sdf
Basic Properties
Compound ID
E3L040647
Internal ID
BDB040647
Molecular formula
C17H13FIN3O3
Molecular weight
453.211000
Exact mass
452.998567
XLogP
3.0568
TPSA
73.2200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 1500.00000000 nM
1 activity record(s) imported
InChIKey
FGWGHRIVKMAJLF-UHFFFAOYSA-N
SMILES
COC(=O)Cn1ccc2cncc(Nc3ccc(I)cc3F)c2c1=O
Aliases
BDBM762516 (preferred) Methyl 2-[8-(2-fluoro-4-iodoanilino)-1-oxo-2,6-naphthyridin-2-yl]acetate (source_name) BDBM762516 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13233 MAP3K1;MAPKKK1;MEKK;MEKK1
Mitogen-activated protein kinase kinase kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM762516 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM762516 Open - 10.7270/Q2CV4PJM
PubChem CID147498049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)Cn1ccc2cncc(Nc3ccc(I)cc3F)c2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040647/BDB040647.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040647/BDB040647.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040647/BDB040647.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040647/BDB040647.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040647/BDB040647.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM762516 IC50 >1500 nM Low DOI: 10.7270/Q2CV4PJM 1