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BDBM614371

E3L030428
Internal ID: BDB030428
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030428/BDB030428.sdf
Basic Properties
Compound ID
E3L030428
Internal ID
BDB030428
Molecular formula
C25H24F4N4O4S
Molecular weight
552.550000
Exact mass
552.145439
XLogP
4.9026
TPSA
109.4200
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 53.00000000 nM
1 activity record(s) imported
InChIKey
NEHSGKZSBWLRCZ-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)Nc1nccc(Cc2cc(C(=O)NOC)c(Nc3ccc(C4CC4)cc3F)c(F)c2F)c1F
Aliases
BDBM614371 (preferred) 2-(4-cyclopropyl-2-fluoroanilino)-5-[[2-(ethylsulfonylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-N-methoxybenzamide (source_name) BDBM614371 (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:BDBM614371 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614371 Open - 10.7270/Q23T9NHT
PubChem CID156808709 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)Nc1nccc(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/BDB030428/BDB030428.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030428/BDB030428.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030428/BDB030428.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030428/BDB030428.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030428/BDB030428.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:BDBM614371 IC50 53 nM High DOI: 10.7270/Q23T9NHT 1