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BDBM785079

E3L042709
Internal ID: BDB042709
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB042709/BDB042709.sdf
Basic Properties
Compound ID
E3L042709
Internal ID
BDB042709
Molecular formula
C17H17FIN3O3S
Molecular weight
489.310000
Exact mass
489.001939
XLogP
3.3745
TPSA
93.4500
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 < 150.00000000 nM
2 activity record(s) imported
InChIKey
FQYWMSSMEPIJJD-UHFFFAOYSA-N
SMILES
NCCONC(=O)c1c(Nc2ccc(I)cc2F)sc2c1CCCC2=O
Aliases
BDBM785079 (preferred) N-(2-aminoethoxy)-2-(2-fluoro-4-iodoanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide (source_name) BDBM785079 (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:BDBM785079 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM785079 Open - 10.7270/Q2CV4PJM; 10.7270/Q26Q232M
PubChem CID153593288 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCONC(=O)c1c(Nc2ccc(I)cc2F)sc2c1CCCC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042709/BDB042709.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042709/BDB042709.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042709/BDB042709.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042709/BDB042709.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042709/BDB042709.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:BDBM785079 IC50 <150 nM Uncertain DOI: 10.7270/Q2CV4PJM 1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM785079 IC50 <150 nM Uncertain DOI: 10.7270/Q26Q232M 1