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BDBM319604

E3L014130
Internal ID: BDB014130
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB014130/BDB014130.sdf
Basic Properties
Compound ID
E3L014130
Internal ID
BDB014130
Molecular formula
C24H24F4IN5O4S
Molecular weight
681.450000
Exact mass
681.052986
XLogP
4.9130
TPSA
121.4500
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
39 / 3
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
KXEFWEJDWLGBJH-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)Nc1nccc(Cc2cc(C(=O)NOC(C)(C)C)c(Nc3ccc(I)cc3F)c(F)c2F)c1F
Aliases
BDBM319604 (preferred) 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxy]benzamide (source_name) BDBM319604 (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:BDBM319604 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM319604 Open - 10.7270/Q23T9NHT; 10.7270/Q2DF6WQ8
PubChem CID156808764 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)Nc1nccc(Cc2cc(C(=O)NOC(C)(C)C)c(Nc3ccc(I)cc3F)c(F)c2F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014130/BDB014130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014130/BDB014130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014130/BDB014130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014130/BDB014130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014130/BDB014130.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:BDBM319604 IC50 3 nM Very high DOI: 10.7270/Q2DF6WQ8 1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM319604 IC50 3 nM Very high DOI: 10.7270/Q23T9NHT 1