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BDBM614402

E3L030458
Internal ID: BDB030458
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030458/BDB030458.sdf
Basic Properties
Compound ID
E3L030458
Internal ID
BDB030458
Molecular formula
C24H23F2IN4O4S
Molecular weight
628.439000
Exact mass
628.045281
XLogP
3.9956
TPSA
123.2900
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 227.00000000 nM
1 activity record(s) imported
InChIKey
JPOHYOWEEKRRJK-UHFFFAOYSA-N
SMILES
Cn1c(Nc2ccc(I)cc2F)c(C(N)=O)cc(Cc2cccc(NS(=O)(=O)C3(C)CC3)c2F)c1=O
Aliases
BDBM614402 (preferred) 2-(2-Fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide (source_name) BDBM614402 (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:BDBM614402 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614402 Open - 10.7270/Q23T9NHT
PubChem CID156808778 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(Cc2cccc(NS(=O)(=O)C3(C)CC3)c2F)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030458/BDB030458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030458/BDB030458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030458/BDB030458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030458/BDB030458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030458/BDB030458.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:BDBM614402 IC50 227 nM Moderate DOI: 10.7270/Q23T9NHT 1