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BDBM614403

E3L030459
Internal ID: BDB030459
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030459/BDB030459.sdf
Basic Properties
Compound ID
E3L030459
Internal ID
BDB030459
Molecular formula
C25H25F2IN4O5S
Molecular weight
658.465000
Exact mass
658.055845
XLogP
4.1879
TPSA
118.5300
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
TZSUJFHSWGXSAL-UHFFFAOYSA-N
SMILES
CONC(=O)c1cc(Cc2cccc(NS(=O)(=O)C3(C)CC3)c2F)c(=O)n(C)c1Nc1ccc(I)cc1F
Aliases
BDBM614403 (preferred) 2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide (source_name) BDBM614403 (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:BDBM614403 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614403 Open - 10.7270/Q23T9NHT
PubChem CID156808889 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CONC(=O)c1cc(Cc2cccc(NS(=O)(=O)C3(C)CC3)c2F)c(=O)n(C)c1Nc1ccc(I)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030459/BDB030459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030459/BDB030459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030459/BDB030459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030459/BDB030459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030459/BDB030459.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:BDBM614403 IC50 31 nM High DOI: 10.7270/Q23T9NHT 1