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BDBM785076

E3L042706
Internal ID: BDB042706
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB042706/BDB042706.sdf
Basic Properties
Compound ID
E3L042706
Internal ID
BDB042706
Molecular formula
C17H16FIN2O4S
Molecular weight
490.294000
Exact mass
489.985954
XLogP
3.4081
TPSA
87.6600
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 < 150.00000000 nM
2 activity record(s) imported
InChIKey
WWGWWXBYUMTZEW-UHFFFAOYSA-N
SMILES
O=C1CCCc2c1sc(Nc1ccc(I)cc1F)c2C(=O)NOCCO
Aliases
BDBM785076 (preferred) 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide (source_name) BDBM785076 (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:BDBM785076 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM785076 Open - 10.7270/Q2CV4PJM; 10.7270/Q26Q232M
PubChem CID153266530 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCc2c1sc(Nc1ccc(I)cc1F)c2C(=O)NOCCO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042706/BDB042706.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042706/BDB042706.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042706/BDB042706.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042706/BDB042706.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042706/BDB042706.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:BDBM785076 IC50 <150 nM Uncertain DOI: 10.7270/Q26Q232M 1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM785076 IC50 <150 nM Uncertain DOI: 10.7270/Q2CV4PJM 1