< Back to small molecule database

BDBM614285

E3L030346
Internal ID: BDB030346
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030346/BDB030346.sdf
Basic Properties
Compound ID
E3L030346
Internal ID
BDB030346
Molecular formula
C21H17F4IN4O3S
Molecular weight
608.355000
Exact mass
608.000222
XLogP
4.4375
TPSA
114.1800
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
BGLWMTSHLFRIJS-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)c1F
Aliases
BDBM614285 (preferred) 5-[[2-(Ethylsulfonylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (source_name) BDBM614285 (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:BDBM614285 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614285 Open - 10.7270/Q23T9NHT
PubChem CID156808926 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)Nc1nccc(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/BDB030346/BDB030346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030346/BDB030346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030346/BDB030346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030346/BDB030346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030346/BDB030346.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:BDBM614285 IC50 16 nM High DOI: 10.7270/Q23T9NHT 1