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BDBM698959

E3L034639
Internal ID: BDB034639
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB034639/BDB034639.sdf
Basic Properties
Compound ID
E3L034639
Internal ID
BDB034639
Molecular formula
C21H21F2IN6O3S
Molecular weight
602.405000
Exact mass
602.040864
XLogP
2.2741
TPSA
131.1400
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 58.00000000 nM
1 activity record(s) imported
InChIKey
WFLXIWOCFBMJNU-UHFFFAOYSA-N
SMILES
C=S(=O)(NC)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F
Aliases
BDBM698959 (preferred) 2-(2-Fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)pyri din-4-yl]methyl]-1-methyl-6-oxopyridine-3-carboxamide (source_name) BDBM698959 (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:BDBM698959 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM698959 Open - 10.7270/Q2DF6WQ8
PubChem CID172675506 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=S(=O)(NC)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034639/BDB034639.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034639/BDB034639.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034639/BDB034639.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034639/BDB034639.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034639/BDB034639.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:BDBM698959 IC50 58 nM High DOI: 10.7270/Q2DF6WQ8 1