< Back to small molecule database

BDBM762515

E3L040646
Internal ID: BDB040646
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB040646/BDB040646.sdf
Basic Properties
Compound ID
E3L040646
Internal ID
BDB040646
Molecular formula
C16H11FIN3O3
Molecular weight
439.184000
Exact mass
438.982917
XLogP
2.9684
TPSA
84.2200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 1500.00000000 nM
1 activity record(s) imported
InChIKey
DGLHJWQEOBFOEH-UHFFFAOYSA-N
SMILES
O=C(O)Cn1ccc2cncc(Nc3ccc(I)cc3F)c2c1=O
Aliases
BDBM762515 (preferred) 2-[8-(2-Fluoro-4-iodoanilino)-1-oxo-2,6-naphthyridin-2-yl]acetic acid (source_name) BDBM762515 (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:BDBM762515 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM762515 Open - 10.7270/Q2CV4PJM
PubChem CID147356666 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cn1ccc2cncc(Nc3ccc(I)cc3F)c2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040646/BDB040646.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040646/BDB040646.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040646/BDB040646.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040646/BDB040646.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040646/BDB040646.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:BDBM762515 IC50 >1500 nM Low DOI: 10.7270/Q2CV4PJM 1