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BDBM614337

E3L030394
Internal ID: BDB030394
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030394/BDB030394.sdf
Basic Properties
Compound ID
E3L030394
Internal ID
BDB030394
Molecular formula
C26H24F4IN3O5S
Molecular weight
693.457000
Exact mass
693.041753
XLogP
5.3939
TPSA
105.7600
HBA / HBD
6 / 3
Rotatable bonds
11
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
PLDLSGBXZGLUTQ-UHFFFAOYSA-N
SMILES
COCC1(S(=O)(=O)Nc2cccc(Cc3cc(C(=O)NOC)c(Nc4ccc(I)cc4F)c(F)c3F)c2F)CC1
Aliases
BDBM614337 (preferred) 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[[1-(methoxymethyl)cyclopropyl]sulfonylamino]phenyl]methyl]-N-methoxybenzamide (source_name) BDBM614337 (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:BDBM614337 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614337 Open - 10.7270/Q23T9NHT
PubChem CID156808732 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(=O)NOC)c(Nc4ccc(I)cc4F)c(F)c3F)c2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030394/BDB030394.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030394/BDB030394.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030394/BDB030394.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030394/BDB030394.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030394/BDB030394.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:BDBM614337 IC50 33 nM High DOI: 10.7270/Q23T9NHT 1