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BDBM668670

E3L033633
Internal ID: BDB033633
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB033633/BDB033633.sdf
Basic Properties
Compound ID
E3L033633
Internal ID
BDB033633
Molecular formula
C21H18F4IN5O2S
Molecular weight
607.371000
Exact mass
607.016207
XLogP
4.5396
TPSA
109.4700
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 41.00000000 nM
1 activity record(s) imported
InChIKey
QUIWMANKWJDNGK-UHFFFAOYSA-N
SMILES
CNS(C)(=O)=Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)c1F
Aliases
BDBM668670 (preferred) 3,4-Difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-[[methyl-(methyl amino)-oxo-lambda6-sulfanylidene]amino]pyridin-4-yl]methyl]benzamide (source_name) BDBM668670 (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:BDBM668670 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM668670 Open - 10.7270/Q23T9NHT
PubChem CID156808943 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(C)(=O)=Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033633/BDB033633.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033633/BDB033633.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033633/BDB033633.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033633/BDB033633.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033633/BDB033633.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:BDBM668670 IC50 41 nM High DOI: 10.7270/Q23T9NHT 1