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BDBM614388

E3L030444
Internal ID: BDB030444
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030444/BDB030444.sdf
Basic Properties
Compound ID
E3L030444
Internal ID
BDB030444
Molecular formula
C25H27F2IN6O5S
Molecular weight
688.495000
Exact mass
688.077643
XLogP
2.7824
TPSA
143.4500
HBA / HBD
7 / 4
Rotatable bonds
12
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 627.00000000 nM
1 activity record(s) imported
InChIKey
HQTKAIDPYRFHMI-UHFFFAOYSA-N
SMILES
COCCNS(=O)(=O)Nc1nccc(Cc2cc(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F
Aliases
BDBM614388 (preferred) N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide (source_name) BDBM614388 (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:BDBM614388 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614388 Open - 10.7270/Q23T9NHT
PubChem CID156808906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNS(=O)(=O)Nc1nccc(Cc2cc(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030444/BDB030444.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030444/BDB030444.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030444/BDB030444.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030444/BDB030444.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030444/BDB030444.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:BDBM614388 IC50 627 nM Moderate DOI: 10.7270/Q23T9NHT 1