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BDBM50510133

E3L058416
Internal ID: BDB058416
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB058416/BDB058416.sdf
Basic Properties
Compound ID
E3L058416
Internal ID
BDB058416
Molecular formula
C32H30FN3O
Molecular weight
491.610000
Exact mass
491.237291
XLogP
6.9112
TPSA
37.2700
HBA / HBD
2 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 66000.00000000 nM
1 activity record(s) imported
InChIKey
XYNOVGMRAYSMEO-UHFFFAOYSA-N
SMILES
CN(CCc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12
Aliases
BDBM50510133 (preferred) N-(4-fluorophenyl)-1-methyl-3-[[methyl-[2-(4-phenylphenyl)ethyl]amino]methyl]indole-5-carboxamide (source_name) BDBM50510133 (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:BDBM50510133 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50510133 Open - 10.1016/j.ejmech.2019.01.066 PMID: 30763817
PubChem CID155518524 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058416/BDB058416.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058416/BDB058416.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058416/BDB058416.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058416/BDB058416.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058416/BDB058416.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:BDBM50510133 IC50 66000 nM Low DOI: 10.1016/j.ejmech.2019.01.066
PMID: 30763817 		1