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Avutometinib

E3L043657
Internal ID: BDB043657
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB043657/BDB043657.sdf
Basic Properties
Compound ID
E3L043657
Internal ID
BDB043657
Molecular formula
C21H18FN5O5S
Molecular weight
471.470000
Exact mass
471.101268
XLogP
2.6847
TPSA
136.3100
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
Kd unknown 2.22000000 nM
3 activity record(s) imported
InChIKey
LMMJFBMMJUMSJS-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Aliases
BDBM50010462 (preferred) Avutometinib (source_name) BDBM50010462 (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:BDBM50010462 medium
; target=Mitogen-activated protein kinase kinase kinase 1; RAF proto-oncogene serine/threonine-protein kinase
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50010462 Open - 10.7270/Q23T9NHT; 10.7270/Q2DF6WQ8; 10.7270/Q2V98D65
PubChem CID16719221 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043657/BDB043657.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043657/BDB043657.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043657/BDB043657.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043657/BDB043657.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043657/BDB043657.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:BDBM50010462 IC50 292 nM Moderate DOI: 10.7270/Q2DF6WQ8 1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM50010462 IC50 292 nM Moderate DOI: 10.7270/Q23T9NHT 1
RAF proto-oncogene serine/threonine-protein kinase
Q13233
E3 ligase component 		BindingDB:BDBM50010462 Kd 2.22 nM Very high DOI: 10.7270/Q2V98D65 1