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BDBM614424

E3L030477
Internal ID: BDB030477
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030477/BDB030477.sdf
Basic Properties
Compound ID
E3L030477
Internal ID
BDB030477
Molecular formula
C21H20FIN4O4S
Molecular weight
570.384000
Exact mass
570.023402
XLogP
4.6102
TPSA
123.4100
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
CIKANSHRRQAREB-UHFFFAOYSA-N
SMILES
CC(C)S(=O)(=O)Nc1cccc(Oc2cncc(Nc3ccc(I)cc3F)c2C(N)=O)c1
Aliases
BDBM614424 (preferred) 3-(2-Fluoro-4-iodoanilino)-5-[3-(propan-2-ylsulfonylamino)phenoxy]pyridine-4-carboxamide (source_name) BDBM614424 (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:BDBM614424 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614424 Open - 10.7270/Q23T9NHT; 10.7270/Q2DF6WQ8
PubChem CID56956253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)S(=O)(=O)Nc1cccc(Oc2cncc(Nc3ccc(I)cc3F)c2C(N)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030477/BDB030477.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030477/BDB030477.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030477/BDB030477.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030477/BDB030477.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030477/BDB030477.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:BDBM614424 IC50 5 nM Very high DOI: 10.7270/Q2DF6WQ8 1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM614424 IC50 5 nM Very high DOI: 10.7270/Q23T9NHT 1