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BDBM360440

E3L016529
Internal ID: BDB016529
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB016529/BDB016529.sdf
Basic Properties
Compound ID
E3L016529
Internal ID
BDB016529
Molecular formula
C22H20F4IN5O4S
Molecular weight
653.396000
Exact mass
653.021686
XLogP
3.3030
TPSA
146.4400
HBA / HBD
6 / 5
Rotatable bonds
10
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
MQQWOJADUXWJBJ-UHFFFAOYSA-N
SMILES
CC(O)CNS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)c1F
Aliases
BDBM360440 (preferred) 3,4-Difluoro-5-[[3-fluoro-2-(2-hydroxypropylsulfamoylamino)-4-pyridinyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide (source_name) BDBM360440 (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:BDBM360440 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM360440 Open - 10.7270/Q23T9NHT
PubChem CID162767576 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)CNS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016529/BDB016529.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016529/BDB016529.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016529/BDB016529.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016529/BDB016529.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016529/BDB016529.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:BDBM360440 IC50 6 nM Very high DOI: 10.7270/Q23T9NHT 1