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BDBM614317

E3L030376
Internal ID: BDB030376
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030376/BDB030376.sdf
Basic Properties
Compound ID
E3L030376
Internal ID
BDB030376
Molecular formula
C23H21F4IN4O4S
Molecular weight
652.408000
Exact mass
652.026437
XLogP
4.1736
TPSA
122.5500
HBA / HBD
5 / 4
Rotatable bonds
11
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 96.00000000 nM
1 activity record(s) imported
InChIKey
YLFYLSDYLABJKV-UHFFFAOYSA-N
SMILES
COCCNS(=O)(=O)Nc1cccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)c1F
Aliases
BDBM614317 (preferred) 3,4-Difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(2-methoxyethylsulfamoylamino)phenyl]methyl]benzamide (source_name) BDBM614317 (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:BDBM614317 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614317 Open - 10.7270/Q23T9NHT
PubChem CID156808852 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNS(=O)(=O)Nc1cccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030376/BDB030376.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030376/BDB030376.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030376/BDB030376.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030376/BDB030376.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030376/BDB030376.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:BDBM614317 IC50 96 nM High DOI: 10.7270/Q23T9NHT 1