< Back to small molecule database

BDBM636819

E3L031998
Internal ID: BDB031998
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB031998/BDB031998.sdf
Basic Properties
Compound ID
E3L031998
Internal ID
BDB031998
Molecular formula
C26H25FIN5O5S
Molecular weight
665.485000
Exact mass
665.060516
XLogP
4.1325
TPSA
123.4600
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
QPMDPBXNXCJLIU-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)n1ccc2ccc(Oc3c(C(=O)NC4CC4)c(Nc4ccc(I)cc4F)n(C)c(=O)c3C)cc21
Aliases
BDBM636819 (preferred) N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-4-[1-(methylsulfamoyl)indol-6-yl]oxy-6-oxopyridine-3-carboxamide (source_name) BDBM636819 (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:BDBM636819 medium
; target=Serine/threonine-protein kinase B-raf
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636819 Open - 10.7270/Q2V98D65
PubChem CID169552227 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)n1ccc2ccc(Oc3c(C(=O)NC4CC4)c(Nc4ccc(I)cc4F)n(C)c(=O)c3C)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031998/BDB031998.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031998/BDB031998.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031998/BDB031998.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031998/BDB031998.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031998/BDB031998.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase B-raf
Q13233
E3 ligase component 		BindingDB:BDBM636819 IC50 550 nM Moderate DOI: 10.7270/Q2V98D65 1