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BDBM614405

E3L030461
Internal ID: BDB030461
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030461/BDB030461.sdf
Basic Properties
Compound ID
E3L030461
Internal ID
BDB030461
Molecular formula
C26H29F2IN4O5S
Molecular weight
674.508000
Exact mass
674.087145
XLogP
4.8240
TPSA
118.5300
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
39 / 3
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
MUXRNPAKNHSLBA-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)Nc1cccc(Cc2cc(C(=O)NOC(C)(C)C)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F
Aliases
BDBM614405 (preferred) 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide (source_name) BDBM614405 (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:BDBM614405 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614405 Open - 10.7270/Q23T9NHT
PubChem CID156808804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)Nc1cccc(Cc2cc(C(=O)NOC(C)(C)C)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030461/BDB030461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030461/BDB030461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030461/BDB030461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030461/BDB030461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030461/BDB030461.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:BDBM614405 IC50 23 nM High DOI: 10.7270/Q23T9NHT 1