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BDBM614319

E3L030378
Internal ID: BDB030378
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030378/BDB030378.sdf
Basic Properties
Compound ID
E3L030378
Internal ID
BDB030378
Molecular formula
C25H23F4IN4O4S
Molecular weight
678.446000
Exact mass
678.042087
XLogP
4.7062
TPSA
122.5500
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
RZQMSENSUWINNW-MRXNPFEDSA-N
SMILES
NC(=O)c1cc(Cc2cccc(NS(=O)(=O)NC[C@H]3CCCO3)c2F)c(F)c(F)c1Nc1ccc(I)cc1F
Aliases
BDBM614319 (preferred) 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[[(2R)-oxolan-2-yl]methylsulfamoylamino]phenyl]methyl]benzamide (source_name) BDBM614319 (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:BDBM614319 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614319 Open - 10.7270/Q23T9NHT
PubChem CID156808718 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(Cc2cccc(NS(=O)(=O)NC[C@H]3CCCO3)c2F)c(F)c(F)c1Nc1ccc(I)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030378/BDB030378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030378/BDB030378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030378/BDB030378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030378/BDB030378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030378/BDB030378.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:BDBM614319 IC50 130 nM Moderate DOI: 10.7270/Q23T9NHT 1