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BDBM50490974

E3L057691
Internal ID: BDB057691
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB057691/BDB057691.sdf
Basic Properties
Compound ID
E3L057691
Internal ID
BDB057691
Molecular formula
C20H17F2IN4O4S
Molecular weight
574.347000
Exact mass
573.998330
XLogP
4.0803
TPSA
122.5500
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 364.00000000 nM
2 activity record(s) imported
InChIKey
XUMQXLFNDALQFY-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1
Aliases
BDBM50490974 (preferred) 4-Fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-(methylsulfamoylamino)phenoxy]benzamide (source_name) BDBM50490974 (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:BDBM50490974 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50490974 Open - 10.7270/Q23T9NHT; 10.7270/Q2DF6WQ8
PubChem CID66909316 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)Nc1cccc(Oc2cc(F)cc(Nc3ccc(I)cc3F)c2C(N)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057691/BDB057691.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057691/BDB057691.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057691/BDB057691.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057691/BDB057691.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057691/BDB057691.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:BDBM50490974 IC50 364 nM Moderate DOI: 10.7270/Q23T9NHT 1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM50490974 IC50 364 nM Moderate DOI: 10.7270/Q2DF6WQ8 1