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BDBM104963

E3L004408
Internal ID: BDB004408
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB004408/BDB004408.sdf
Basic Properties
Compound ID
E3L004408
Internal ID
BDB004408
Molecular formula
C16H14F3IN2O4
Molecular weight
482.196000
Exact mass
481.995040
XLogP
2.4667
TPSA
90.8200
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
26 / 2
Activity summary
IC50 unknown 7.00000000 nM
2 activity record(s) imported
InChIKey
SUDAHWBOROXANE-SECBINFHSA-N
SMILES
O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
Aliases
BDBM104963 (preferred) N-((2R)-2,3-Dihydroxypropoxy)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)benzamide (source_name) BDBM104963 (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:BDBM104963 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM104963 Open - 10.7270/Q23T9NHT; 10.7270/Q2DF6WQ8
PubChem CID9826528 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004408/BDB004408.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004408/BDB004408.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004408/BDB004408.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004408/BDB004408.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004408/BDB004408.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:BDBM104963 IC50 7 nM Very high DOI: 10.7270/Q23T9NHT 1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM104963 IC50 7 nM Very high DOI: 10.7270/Q2DF6WQ8 1