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BDBM614396

E3L030452
Internal ID: BDB030452
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030452/BDB030452.sdf
Basic Properties
Compound ID
E3L030452
Internal ID
BDB030452
Molecular formula
C24H25F2IN6O4S
Molecular weight
658.469000
Exact mass
658.067079
XLogP
3.2853
TPSA
148.2100
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 56.00000000 nM
1 activity record(s) imported
InChIKey
PLWVNCSSFNLWHM-UHFFFAOYSA-N
SMILES
Cn1c(Nc2ccc(I)cc2F)c(C(N)=O)cc(Cc2ccnc(NS(=O)(=O)NC3(C)CCC3)c2F)c1=O
Aliases
BDBM614396 (preferred) 2-(2-Fluoro-4-iodoanilino)-5-[[3-fluoro-2-[(1-methylcyclobutyl)sulfamoylamino]-4-pyridinyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide (source_name) BDBM614396 (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:BDBM614396 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614396 Open - 10.7270/Q23T9NHT
PubChem CID156808703 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(Nc2ccc(I)cc2F)c(C(N)=O)cc(Cc2ccnc(NS(=O)(=O)NC3(C)CCC3)c2F)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030452/BDB030452.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030452/BDB030452.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030452/BDB030452.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030452/BDB030452.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030452/BDB030452.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:BDBM614396 IC50 56 nM High DOI: 10.7270/Q23T9NHT 1