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BDBM614418

E3L030473
Internal ID: BDB030473
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030473/BDB030473.sdf
Basic Properties
Compound ID
E3L030473
Internal ID
BDB030473
Molecular formula
C24H24F2IN5O4S
Molecular weight
643.454000
Exact mass
643.056180
XLogP
3.8802
TPSA
122.1900
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 34.00000000 nM
1 activity record(s) imported
InChIKey
ZTWYLYKACYNBBZ-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)Nc1nccc(Cn2cc(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)c(C)c2=O)c1F
Aliases
BDBM614418 (preferred) N-cyclopropyl-1-[[2-(ethylsulfonylamino)-3-fluoro-4-pyridinyl]methyl]-4-(2-fluoro-4-iodoanilino)-5-methyl-6-oxopyridine-3-carboxamide (source_name) BDBM614418 (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:BDBM614418 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614418 Open - 10.7270/Q23T9NHT
PubChem CID156808714 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)NC3CC3)c(Nc3ccc(I)cc3F)c(C)c2=O)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030473/BDB030473.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030473/BDB030473.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030473/BDB030473.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030473/BDB030473.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030473/BDB030473.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:BDBM614418 IC50 34 nM High DOI: 10.7270/Q23T9NHT 1