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BDBM668626

E3L033629
Internal ID: BDB033629
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB033629/BDB033629.sdf
Basic Properties
Compound ID
E3L033629
Internal ID
BDB033629
Molecular formula
C25H24FN5O8S
Molecular weight
573.559000
Exact mass
573.132962
XLogP
1.5639
TPSA
181.9800
HBA / HBD
10 / 4
Rotatable bonds
12
Heavy atoms / rings
40 / 4
Activity summary
IC50 > 8000.00000000 nM
1 activity record(s) imported
InChIKey
FUMSHCTVBNTKPB-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)Nc1cccc(Cc2c(CC(=O)NOCCO)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Aliases
BDBM668626 (preferred) 2-[3-[[2-Fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxo-7-pyrimidin-2-yloxychromen-4-yl]-N-(2-hydroxyethoxy)acetamide (source_name) BDBM668626 (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:BDBM668626 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM668626 Open - 10.7270/Q23T9NHT
PubChem CID156808717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)Nc1cccc(Cc2c(CC(=O)NOCCO)c3ccc(Oc4ncccn4)cc3oc2=O)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033629/BDB033629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033629/BDB033629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033629/BDB033629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033629/BDB033629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033629/BDB033629.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:BDBM668626 IC50 >8000 nM Low DOI: 10.7270/Q23T9NHT 1