< Back to small molecule database

BDBM614349

E3L030406
Internal ID: BDB030406
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030406/BDB030406.sdf
Basic Properties
Compound ID
E3L030406
Internal ID
BDB030406
Molecular formula
C23H19F5IN3O3S
Molecular weight
639.384000
Exact mass
639.011202
XLogP
5.3822
TPSA
101.2900
HBA / HBD
4 / 3
Rotatable bonds
10
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 287.00000000 nM
1 activity record(s) imported
InChIKey
JGXHQMQPGIDNQB-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(Cc2cccc(NS(=O)(=O)CCCF)c2F)c(F)c(F)c1Nc1ccc(I)cc1F
Aliases
BDBM614349 (preferred) 3,4-Difluoro-5-[[2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide (source_name) BDBM614349 (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:BDBM614349 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614349 Open - 10.7270/Q23T9NHT
PubChem CID156808773 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)CCCF)c2F)c(F)c(F)c1Nc1ccc(I)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030406/BDB030406.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030406/BDB030406.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030406/BDB030406.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030406/BDB030406.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030406/BDB030406.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:BDBM614349 IC50 287 nM Moderate DOI: 10.7270/Q23T9NHT 1