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BDBM77569

E3L003480
Internal ID: BDB003480
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB003480/BDB003480.sdf
Basic Properties
Compound ID
E3L003480
Internal ID
BDB003480
Molecular formula
C17H18FIN2O4S
Molecular weight
492.310000
Exact mass
492.001604
XLogP
2.8294
TPSA
98.6600
HBA / HBD
6 / 4
Rotatable bonds
7
Heavy atoms / rings
26 / 2
Activity summary
IC50 unknown 825.00000000 nM
1 activity record(s) imported
InChIKey
BPPYLRGOGWIPQT-LLVKDONJSA-N
SMILES
CC(=O)c1sc(Nc2ccc(I)cc2F)c(C(=O)NC[C@@H](O)CO)c1C
Aliases
BDBM77569 (preferred) 5-acetyl-N-[(2R)-2,3-dihydroxypropyl]-2-(2-fluoro-4-iodoanilino)-4-methylthiophene-3-carboxamide (source_name) BDBM77569 (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:BDBM77569 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM77569 Open - 10.7270/Q2CV4PJM
PubChem CID147127847 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)NC[C@@H](O)CO)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003480/BDB003480.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003480/BDB003480.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003480/BDB003480.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003480/BDB003480.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003480/BDB003480.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:BDBM77569 IC50 825 nM Moderate DOI: 10.7270/Q2CV4PJM 1