< Back to small molecule database

BDBM614292

E3L030351
Internal ID: BDB030351
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030351/BDB030351.sdf
Basic Properties
Compound ID
E3L030351
Internal ID
BDB030351
Molecular formula
C23H22F4IN5O5S
Molecular weight
683.422000
Exact mass
683.032251
XLogP
3.4969
TPSA
141.6800
HBA / HBD
7 / 5
Rotatable bonds
12
Heavy atoms / rings
39 / 3
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
XLXDRLLBZCUGME-UHFFFAOYSA-N
SMILES
CCNS(=O)(=O)Nc1nccc(Cc2cc(C(=O)NOCCO)c(Nc3ccc(I)cc3F)c(F)c2F)c1F
Aliases
BDBM614292 (preferred) 5-[[2-(ethylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide (source_name) BDBM614292 (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:BDBM614292 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614292 Open - 10.7270/Q23T9NHT
PubChem CID156808942 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNS(=O)(=O)Nc1nccc(Cc2cc(C(=O)NOCCO)c(Nc3ccc(I)cc3F)c(F)c2F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030351/BDB030351.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030351/BDB030351.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030351/BDB030351.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030351/BDB030351.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030351/BDB030351.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:BDBM614292 IC50 2 nM Very high DOI: 10.7270/Q23T9NHT 1