< Back to small molecule database

BDBM785069

E3L042703
Internal ID: BDB042703
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB042703/BDB042703.sdf
Basic Properties
Compound ID
E3L042703
Internal ID
BDB042703
Molecular formula
C16H16FIN2O4S
Molecular weight
478.283000
Exact mass
477.985954
XLogP
3.4001
TPSA
87.6600
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
25 / 2
Activity summary
IC50 unknown 825.00000000 nM
2 activity record(s) imported
InChIKey
HBFLGOXTZNINCY-UHFFFAOYSA-N
SMILES
CC(=O)c1sc(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c1C
Aliases
BDBM785069 (preferred) 5-acetyl-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-4-methylthiophene-3-carboxamide (source_name) BDBM785069 (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:BDBM785069 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM785069 Open - 10.7270/Q2CV4PJM; 10.7270/Q26Q232M
PubChem CID147745699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1sc(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042703/BDB042703.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042703/BDB042703.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042703/BDB042703.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042703/BDB042703.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042703/BDB042703.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:BDBM785069 IC50 825 nM Moderate DOI: 10.7270/Q2CV4PJM 1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM785069 IC50 825 nM Moderate DOI: 10.7270/Q26Q232M 1