< Back to small molecule database

BDBM350233

E3L016432
Internal ID: BDB016432
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB016432/BDB016432.sdf
Basic Properties
Compound ID
E3L016432
Internal ID
BDB016432
Molecular formula
C25H24F4IN5O4S
Molecular weight
693.461000
Exact mass
693.052986
XLogP
5.0571
TPSA
121.4500
HBA / HBD
6 / 4
Rotatable bonds
10
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
BCASZHPJDWDMSA-UHFFFAOYSA-N
SMILES
CONC(=O)c1cc(Cc2ccnc(NS(=O)(=O)NC3(C)CCC3)c2F)c(F)c(F)c1Nc1ccc(I)cc1F
Aliases
BDBM350233 (preferred) 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-[(1-methylcyclobutyl)sulfamoylamino]-4-pyridinyl]methyl]-N-methoxybenzamide (source_name) BDBM350233 (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:BDBM350233 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM350233 Open - 10.7270/Q23T9NHT
PubChem CID156808834 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CONC(=O)c1cc(Cc2ccnc(NS(=O)(=O)NC3(C)CCC3)c2F)c(F)c(F)c1Nc1ccc(I)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016432/BDB016432.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016432/BDB016432.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016432/BDB016432.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016432/BDB016432.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016432/BDB016432.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:BDBM350233 IC50 8 nM Very high DOI: 10.7270/Q23T9NHT 1