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BDBM762520

E3L040651
Internal ID: BDB040651
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB040651/BDB040651.sdf
Basic Properties
Compound ID
E3L040651
Internal ID
BDB040651
Molecular formula
C16H15FIN3O2
Molecular weight
427.217000
Exact mass
427.019303
XLogP
3.5187
TPSA
54.4600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 825.00000000 nM
1 activity record(s) imported
InChIKey
BLCVWLJYBUZVMT-UHFFFAOYSA-N
SMILES
CCON1CCc2cncc(Nc3ccc(I)cc3F)c2C1=O
Aliases
BDBM762520 (preferred) 2-Ethoxy-8-(2-fluoro-4-iodoanilino)-3,4-dihydro-2,6-naphthyridin-1-one (source_name) BDBM762520 (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:BDBM762520 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM762520 Open - 10.7270/Q2CV4PJM
PubChem CID147103564 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCON1CCc2cncc(Nc3ccc(I)cc3F)c2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040651/BDB040651.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040651/BDB040651.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040651/BDB040651.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040651/BDB040651.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040651/BDB040651.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:BDBM762520 IC50 825 nM Moderate DOI: 10.7270/Q2CV4PJM 1