< Back to small molecule database

BDBM614341

E3L030398
Internal ID: BDB030398
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030398/BDB030398.sdf
Basic Properties
Compound ID
E3L030398
Internal ID
BDB030398
Molecular formula
C21H17F4IN4O3S
Molecular weight
608.355000
Exact mass
608.000222
XLogP
4.1570
TPSA
113.3200
HBA / HBD
4 / 4
Rotatable bonds
8
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 334.00000000 nM
2 activity record(s) imported
InChIKey
COTQMNHTEKDUSB-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)Nc1cccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)c1F
Aliases
BDBM614341 (preferred) 3,4-Difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]benzamide (source_name) BDBM614341 (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:BDBM614341 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614341 Open - 10.7270/Q23T9NHT; 10.7270/Q2DF6WQ8
PubChem CID156808977 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)Nc1cccc(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/BDB030398/BDB030398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030398/BDB030398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030398/BDB030398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030398/BDB030398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030398/BDB030398.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:BDBM614341 IC50 334 nM Moderate DOI: 10.7270/Q2DF6WQ8 1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM614341 IC50 334 nM Moderate DOI: 10.7270/Q23T9NHT 1