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BDBM668787

E3L033635
Internal ID: BDB033635
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB033635/BDB033635.sdf
Basic Properties
Compound ID
E3L033635
Internal ID
BDB033635
Molecular formula
C19H17F2IN6O3S
Molecular weight
574.351000
Exact mass
574.009564
XLogP
2.6688
TPSA
139.1000
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 6.00000000 nM
2 activity record(s) imported
InChIKey
RSMGUCWXMLOUPS-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)cn2)c1F
Aliases
BDBM668787 (preferred) 5-(2-Fluoro-4-iodoanilino)-2-[[3-fluoro-2-(methylsulfamoylamino)pyri din-4-yl]methyl]pyridine-4-carboxamide (source_name) BDBM668787 (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:BDBM668787 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM668787 Open - 10.7270/Q23T9NHT; 10.7270/Q2DF6WQ8
PubChem CID156808864 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)cn2)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033635/BDB033635.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033635/BDB033635.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033635/BDB033635.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033635/BDB033635.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033635/BDB033635.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:BDBM668787 IC50 6 nM Very high DOI: 10.7270/Q2DF6WQ8 1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM668787 IC50 6 nM Very high DOI: 10.7270/Q23T9NHT 1