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BDBM668628

E3L033631
Internal ID: BDB033631
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB033631/BDB033631.sdf
Basic Properties
Compound ID
E3L033631
Internal ID
BDB033631
Molecular formula
C23H7F4N5O3S
Molecular weight
509.400000
Exact mass
509.020573
XLogP
2.7976
TPSA
126.6300
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
SLRZYEOILRUAMR-UHFFFAOYSA-N
SMILES
[C][N]S(=O)(=O)Nc1nccc([C]c2cc(C([N])=O)c([N]c3ccc([C]4[C][C]4)cc3F)c(F)c2F)c1F
Aliases
BDBM668628 (preferred) BDBM668628 (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:BDBM668628 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM668628 Open - 10.7270/Q23T9NHT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C][N]S(=O)(=O)Nc1nccc([C]c2cc(C([N])=O)c([N]c3ccc([C]4[C][C]4)cc3F)c(F)c2F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033631/BDB033631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033631/BDB033631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033631/BDB033631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033631/BDB033631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033631/BDB033631.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:BDBM668628 IC50 17 nM High DOI: 10.7270/Q23T9NHT 1