< Back to small molecule database

BDBM668627

E3L033630
Internal ID: BDB033630
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB033630/BDB033630.sdf
Basic Properties
Compound ID
E3L033630
Internal ID
BDB033630
Molecular formula
C20H23F3IN5O7S
Molecular weight
661.397000
Exact mass
661.031502
XLogP
1.0496
TPSA
158.3300
HBA / HBD
8 / 5
Rotatable bonds
13
Heavy atoms / rings
37 / 2
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
IHWHZUVPXIRKBX-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)NCC(=O)N(Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F)OC
Aliases
BDBM668627 (preferred) 3,4-Difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[[meth oxy-[2-(methylsulfamoylamino)acetyl]amino]methyl]benzamide (source_name) BDBM668627 (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:BDBM668627 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM668627 Open - 10.7270/Q23T9NHT
PubChem CID156808763 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)NCC(=O)N(Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033630/BDB033630.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033630/BDB033630.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033630/BDB033630.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033630/BDB033630.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033630/BDB033630.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:BDBM668627 IC50 21 nM High DOI: 10.7270/Q23T9NHT 1