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BDBM614356

E3L030413
Internal ID: BDB030413
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030413/BDB030413.sdf
Basic Properties
Compound ID
E3L030413
Internal ID
BDB030413
Molecular formula
C23H18F4IN3O3S
Molecular weight
619.378000
Exact mass
619.004973
XLogP
5.1850
TPSA
101.2900
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 302.00000000 nM
1 activity record(s) imported
InChIKey
AFPAJDOKDKWGGI-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(Cc2cccc(NS(=O)(=O)C3CC3)c2F)c(F)c(F)c1Nc1ccc(I)cc1F
Aliases
BDBM614356 (preferred) 5-[[3-(Cyclopropylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (source_name) BDBM614356 (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:BDBM614356 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614356 Open - 10.7270/Q23T9NHT
PubChem CID156808795 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(Cc2cccc(NS(=O)(=O)C3CC3)c2F)c(F)c(F)c1Nc1ccc(I)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030413/BDB030413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030413/BDB030413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030413/BDB030413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030413/BDB030413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030413/BDB030413.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:BDBM614356 IC50 302 nM Moderate DOI: 10.7270/Q23T9NHT 1