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BDBM50373215

E3L054345
Internal ID: BDB054345
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB054345/BDB054345.sdf
Basic Properties
Compound ID
E3L054345
Internal ID
BDB054345
Molecular formula
C25H20BrNO5S
Molecular weight
526.408000
Exact mass
525.024556
XLogP
4.6694
TPSA
82.4400
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 11000.00000000 nM
1 activity record(s) imported
InChIKey
WNTHBRVKPVTIQB-UHFFFAOYSA-N
SMILES
COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
Aliases
BDBM50373215 (preferred) Methyl 6-bromo-2-[(4-methanesulfonylphenyl)methyl]-1-oxo-4-phenyl-1,2-dihydroisoquinoline-3-carboxylate (source_name) BDBM50373215 (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:BDBM50373215 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50373215 Open - 10.1016/j.bmc.2008.02.027 PMID: 18313304
PubChem CID9958506 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054345/BDB054345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054345/BDB054345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054345/BDB054345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054345/BDB054345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054345/BDB054345.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:BDBM50373215 IC50 >11000 nM Low DOI: 10.1016/j.bmc.2008.02.027
PMID: 18313304 		1