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BDBM614383

E3L030439
Internal ID: BDB030439
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030439/BDB030439.sdf
Basic Properties
Compound ID
E3L030439
Internal ID
BDB030439
Molecular formula
C22H23F2IN6O5S
Molecular weight
648.430000
Exact mass
648.046343
XLogP
1.9891
TPSA
157.4400
HBA / HBD
7 / 4
Rotatable bonds
11
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 495.00000000 nM
1 activity record(s) imported
InChIKey
TVOFCCIKXFMAKW-UHFFFAOYSA-N
SMILES
COCCNS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F
Aliases
BDBM614383 (preferred) 2-(2-Fluoro-4-iodoanilino)-5-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide (source_name) BDBM614383 (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:BDBM614383 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614383 Open - 10.7270/Q23T9NHT
PubChem CID156808733 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030439/BDB030439.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030439/BDB030439.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030439/BDB030439.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030439/BDB030439.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030439/BDB030439.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:BDBM614383 IC50 495 nM Moderate DOI: 10.7270/Q23T9NHT 1