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BDBM614326

E3L030384
Internal ID: BDB030384
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030384/BDB030384.sdf
Basic Properties
Compound ID
E3L030384
Internal ID
BDB030384
Molecular formula
C25H23F4IN4O3S
Molecular weight
662.447000
Exact mass
662.047172
XLogP
5.4698
TPSA
113.3200
HBA / HBD
4 / 4
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 252.00000000 nM
1 activity record(s) imported
InChIKey
VOSBQMIZOZZEBZ-UHFFFAOYSA-N
SMILES
CC1(NS(=O)(=O)Nc2cccc(Cc3cc(C(N)=O)c(Nc4ccc(I)cc4F)c(F)c3F)c2F)CCC1
Aliases
BDBM614326 (preferred) 3,4-Difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]benzamide (source_name) BDBM614326 (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:BDBM614326 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614326 Open - 10.7270/Q23T9NHT
PubChem CID156808815 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(NS(=O)(=O)Nc2cccc(Cc3cc(C(N)=O)c(Nc4ccc(I)cc4F)c(F)c3F)c2F)CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030384/BDB030384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030384/BDB030384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030384/BDB030384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030384/BDB030384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030384/BDB030384.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:BDBM614326 IC50 252 nM Moderate DOI: 10.7270/Q23T9NHT 1