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BDBM614347

E3L030404
Internal ID: BDB030404
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030404/BDB030404.sdf
Basic Properties
Compound ID
E3L030404
Internal ID
BDB030404
Molecular formula
C21H16F4IN3O3S
Molecular weight
593.340000
Exact mass
592.989323
XLogP
4.6524
TPSA
101.2900
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 290.00000000 nM
2 activity record(s) imported
InChIKey
RNRYJOIXVZVCNT-UHFFFAOYSA-N
SMILES
CS(=O)(=O)Nc1cccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)c1F
Aliases
BDBM614347 (preferred) 3,4-Difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]benzamide (source_name) BDBM614347 (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:BDBM614347 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614347 Open - 10.7270/Q23T9NHT; 10.7270/Q2DF6WQ8
PubChem CID156808729 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)Nc1cccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030404/BDB030404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030404/BDB030404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030404/BDB030404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030404/BDB030404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030404/BDB030404.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:BDBM614347 IC50 290 nM Moderate DOI: 10.7270/Q23T9NHT 1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM614347 IC50 290 nM Moderate DOI: 10.7270/Q2DF6WQ8 1