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BDBM614334

E3L030391
Internal ID: BDB030391
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030391/BDB030391.sdf
Basic Properties
Compound ID
E3L030391
Internal ID
BDB030391
Molecular formula
C25H24F4N4O4S
Molecular weight
552.550000
Exact mass
552.145439
XLogP
4.6221
TPSA
108.5600
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 48.00000000 nM
1 activity record(s) imported
InChIKey
SZWMQRVECIKICL-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)Nc1cccc(Cc2cc(C(=O)NOC)c(Nc3ccc(C4CC4)cc3F)c(F)c2F)c1F
Aliases
BDBM614334 (preferred) 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-N-methoxybenzamide (source_name) BDBM614334 (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:BDBM614334 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614334 Open - 10.7270/Q23T9NHT
PubChem CID156808842 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)Nc1cccc(Cc2cc(C(=O)NOC)c(Nc3ccc(C4CC4)cc3F)c(F)c2F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030391/BDB030391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030391/BDB030391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030391/BDB030391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030391/BDB030391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030391/BDB030391.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:BDBM614334 IC50 48 nM High DOI: 10.7270/Q23T9NHT 1