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BDBM319599

E3L014129
Internal ID: BDB014129
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB014129/BDB014129.sdf
Basic Properties
Compound ID
E3L014129
Internal ID
BDB014129
Molecular formula
C21H18F4IN5O3S
Molecular weight
623.370000
Exact mass
623.011121
XLogP
3.8127
TPSA
112.2200
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
AMURVXAYQGXAHX-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc(Cc2ccnc(NS(=O)(=O)NC)c2F)c(F)c(F)c1Nc1ccc(I)cc1F
Aliases
BDBM319599 (preferred) 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N-methylbenzamide (source_name) BDBM319599 (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:BDBM319599 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM319599 Open - 10.7270/Q23T9NHT
PubChem CID156808827 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(Cc2ccnc(NS(=O)(=O)NC)c2F)c(F)c(F)c1Nc1ccc(I)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014129/BDB014129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014129/BDB014129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014129/BDB014129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014129/BDB014129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014129/BDB014129.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:BDBM319599 IC50 18 nM High DOI: 10.7270/Q23T9NHT 1