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BDBM614374

E3L030431
Internal ID: BDB030431
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030431/BDB030431.sdf
Basic Properties
Compound ID
E3L030431
Internal ID
BDB030431
Molecular formula
C22H18F3N5O3S2
Molecular weight
521.546000
Exact mass
521.080316
XLogP
4.0230
TPSA
126.2100
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
UPUBHFBOYYXILS-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc4sccc4c3)c(F)c2F)c1F
Aliases
BDBM614374 (preferred) 2-(1-Benzothiophen-5-ylamino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide (source_name) BDBM614374 (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:BDBM614374 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614374 Open - 10.7270/Q23T9NHT
PubChem CID156808974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc4sccc4c3)c(F)c2F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030431/BDB030431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030431/BDB030431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030431/BDB030431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030431/BDB030431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030431/BDB030431.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:BDBM614374 IC50 49 nM High DOI: 10.7270/Q23T9NHT 1