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BDBM762517

E3L040648
Internal ID: BDB040648
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB040648/BDB040648.sdf
Basic Properties
Compound ID
E3L040648
Internal ID
BDB040648
Molecular formula
C14H9FIN3O2
Molecular weight
397.147000
Exact mass
396.972353
XLogP
3.1211
TPSA
67.1500
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 825.00000000 nM
1 activity record(s) imported
InChIKey
YOQLQKYGYGPPSO-UHFFFAOYSA-N
SMILES
O=c1c2c(Nc3ccc(I)cc3F)cncc2ccn1O
Aliases
BDBM762517 (preferred) 8-(2-Fluoro-4-iodoanilino)-2-hydroxy-2,6-naphthyridin-1-one (source_name) BDBM762517 (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:BDBM762517 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM762517 Open - 10.7270/Q2CV4PJM
PubChem CID149397023 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c2c(Nc3ccc(I)cc3F)cncc2ccn1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040648/BDB040648.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040648/BDB040648.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040648/BDB040648.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040648/BDB040648.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040648/BDB040648.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:BDBM762517 IC50 825 nM Moderate DOI: 10.7270/Q2CV4PJM 1