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BDBM636796

E3L031975
Internal ID: BDB031975
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB031975/BDB031975.sdf
Basic Properties
Compound ID
E3L031975
Internal ID
BDB031975
Molecular formula
C24H24ClFIN5O5S
Molecular weight
675.908000
Exact mass
675.021544
XLogP
4.3950
TPSA
130.5600
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
PWVIPJCHFBMPAD-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)Nc1cc(Cl)cc(Oc2c(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)n(C)c(=O)c2C)c1
Aliases
BDBM636796 (preferred) 4-[3-chloro-5-(methylsulfamoylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide (source_name) BDBM636796 (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:BDBM636796 medium
; target=Serine/threonine-protein kinase B-raf
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636796 Open - 10.7270/Q2V98D65
PubChem CID169552204 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)Nc1cc(Cl)cc(Oc2c(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)n(C)c(=O)c2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031975/BDB031975.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031975/BDB031975.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031975/BDB031975.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031975/BDB031975.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031975/BDB031975.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase B-raf
Q13233
E3 ligase component 		BindingDB:BDBM636796 IC50 550 nM Moderate DOI: 10.7270/Q2V98D65 1