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BDBM50401285

E3L055086
Internal ID: BDB055086
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB055086/BDB055086.sdf
Basic Properties
Compound ID
E3L055086
Internal ID
BDB055086
Molecular formula
C28H24ClFN6O3S
Molecular weight
579.057000
Exact mass
578.130316
XLogP
6.5335
TPSA
120.2400
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
BSBQPLUISHJULY-UHFFFAOYSA-N
SMILES
CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
Aliases
BDBM50401285 (preferred) 2-Chloro-3-[(2-Cyanopropan-2-Yl)oxy]-N-{5-[{2-[(Cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-B]pyridin-5-Yl}(Methyl)amino]-2-Fluorophenyl}benzamide (source_name) BDBM50401285 (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:BDBM50401285 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401285 Open - 10.1016/j.bmc.2012.07.032 PMID: 22883026
PubChem CID25206346 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055086/BDB055086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055086/BDB055086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055086/BDB055086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055086/BDB055086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055086/BDB055086.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:BDBM50401285 IC50 >10000 nM Low DOI: 10.1016/j.bmc.2012.07.032
PMID: 22883026 		1