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BDBM350221

E3L016428
Internal ID: BDB016428
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB016428/BDB016428.sdf
Basic Properties
Compound ID
E3L016428
Internal ID
BDB016428
Molecular formula
C25H26F4IN5O5S
Molecular weight
711.476000
Exact mass
711.063551
XLogP
4.5395
TPSA
130.6800
HBA / HBD
7 / 4
Rotatable bonds
13
Heavy atoms / rings
41 / 3
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
NNHZDYBLENYVRI-UHFFFAOYSA-N
SMILES
COCCNS(=O)(=O)Nc1nccc(Cc2cc(C(=O)NOC(C)C)c(Nc3ccc(I)cc3F)c(F)c2F)c1F
Aliases
BDBM350221 (preferred) 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-N-propan-2-yloxybenzamide (source_name) BDBM350221 (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:BDBM350221 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM350221 Open - 10.7270/Q23T9NHT
PubChem CID156808856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNS(=O)(=O)Nc1nccc(Cc2cc(C(=O)NOC(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/BDB016428/BDB016428.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016428/BDB016428.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016428/BDB016428.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016428/BDB016428.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016428/BDB016428.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:BDBM350221 IC50 7 nM Very high DOI: 10.7270/Q23T9NHT 1