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Cobimetinib

E3L054941
Internal ID: BDB054941
Activity data available Local docking-ready structure
Dock with O14965 Dock with P51617 Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB054941/BDB054941.sdf
Basic Properties
Compound ID
E3L054941
Internal ID
BDB054941
Molecular formula
C21H21F3IN3O2
Molecular weight
531.316000
Exact mass
531.063060
XLogP
3.7811
TPSA
64.6000
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 10000.00000000 nM
3 activity record(s) imported
InChIKey
BSMCAPRUBJMWDF-KRWDZBQOSA-N
SMILES
O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
Aliases
BDBM50391802 (preferred) Cobimetinib (source_name) BDBM50391802 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50391802 medium
; target=Aurora kinase A
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50391802 medium
; target=Interleukin-1 receptor-associated kinase 1
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50391802 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50391802 Open - 10.7270/Q2H999XM PMID: 22084396
PubChem CID16222096 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054941/BDB054941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054941/BDB054941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054941/BDB054941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054941/BDB054941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054941/BDB054941.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50391802 IC50 >10000 nM Low DOI: 10.7270/Q2H999XM
PMID: 22084396 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50391802 IC50 >10000 nM Low DOI: 10.7270/Q2H999XM
PMID: 22084396 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50391802 IC50 >10000 nM Low DOI: 10.7270/Q2H999XM
PMID: 22084396 		1