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BDBM636798

E3L031977
Internal ID: BDB031977
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB031977/BDB031977.sdf
Basic Properties
Compound ID
E3L031977
Internal ID
BDB031977
Molecular formula
C24H24FIN4O5S
Molecular weight
626.448000
Exact mass
626.049617
XLogP
3.6540
TPSA
132.5200
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
CJGJTUFSIUIASB-UHFFFAOYSA-N
SMILES
Cc1c(Oc2cccc(CS(N)(=O)=O)c2)c(C(=O)NC2CC2)c(Nc2ccc(I)cc2F)n(C)c1=O
Aliases
BDBM636798 (preferred) N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-4-[3-(sulfamoylmethyl)phenoxy]pyridine-3-carboxamide (source_name) BDBM636798 (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:BDBM636798 medium
; target=Serine/threonine-protein kinase B-raf
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636798 Open - 10.7270/Q2V98D65
PubChem CID169552206 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Oc2cccc(CS(N)(=O)=O)c2)c(C(=O)NC2CC2)c(Nc2ccc(I)cc2F)n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031977/BDB031977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031977/BDB031977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031977/BDB031977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031977/BDB031977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031977/BDB031977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase B-raf
Q13233
E3 ligase component 		BindingDB:BDBM636798 IC50 550 nM Moderate DOI: 10.7270/Q2V98D65 1