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BDBM614419

E3L030474
Internal ID: BDB030474
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030474/BDB030474.sdf
Basic Properties
Compound ID
E3L030474
Internal ID
BDB030474
Molecular formula
C22H22F2IN5O5S
Molecular weight
633.415000
Exact mass
633.035444
XLogP
3.2792
TPSA
131.4200
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
SGCQOTWECLPFOA-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)Nc1nccc(Cn2cc(C(=O)NOC)c(Nc3ccc(I)cc3F)c(C)c2=O)c1F
Aliases
BDBM614419 (preferred) 1-[[2-(ethylsulfonylamino)-3-fluoro-4-pyridinyl]methyl]-4-(2-fluoro-4-iodoanilino)-N-methoxy-5-methyl-6-oxopyridine-3-carboxamide (source_name) BDBM614419 (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:BDBM614419 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614419 Open - 10.7270/Q23T9NHT
PubChem CID156808859 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)Nc1nccc(Cn2cc(C(=O)NOC)c(Nc3ccc(I)cc3F)c(C)c2=O)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030474/BDB030474.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030474/BDB030474.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030474/BDB030474.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030474/BDB030474.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030474/BDB030474.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:BDBM614419 IC50 11 nM High DOI: 10.7270/Q23T9NHT 1