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BDBM614353

E3L030410
Internal ID: BDB030410
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030410/BDB030410.sdf
Basic Properties
Compound ID
E3L030410
Internal ID
BDB030410
Molecular formula
C25H22F4IN3O4S
Molecular weight
663.431000
Exact mass
663.031188
XLogP
5.2016
TPSA
110.5200
HBA / HBD
5 / 3
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 332.00000000 nM
1 activity record(s) imported
InChIKey
DAHOKVXQXIXZEY-UHFFFAOYSA-N
SMILES
COCC1(S(=O)(=O)Nc2cccc(Cc3cc(C(N)=O)c(Nc4ccc(I)cc4F)c(F)c3F)c2F)CC1
Aliases
BDBM614353 (preferred) 3,4-Difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[[1-(methoxymethyl)cyclopropyl]sulfonylamino]phenyl]methyl]benzamide (source_name) BDBM614353 (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:BDBM614353 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614353 Open - 10.7270/Q23T9NHT
PubChem CID156808920 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC1(S(=O)(=O)Nc2cccc(Cc3cc(C(N)=O)c(Nc4ccc(I)cc4F)c(F)c3F)c2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030410/BDB030410.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030410/BDB030410.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030410/BDB030410.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030410/BDB030410.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030410/BDB030410.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:BDBM614353 IC50 332 nM Moderate DOI: 10.7270/Q23T9NHT 1