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BDBM614345

E3L030402
Internal ID: BDB030402
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030402/BDB030402.sdf
Basic Properties
Compound ID
E3L030402
Internal ID
BDB030402
Molecular formula
C22H18ClF3IN3O3S
Molecular weight
623.822000
Exact mass
622.975423
XLogP
5.5568
TPSA
101.2900
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 454.00000000 nM
1 activity record(s) imported
InChIKey
YHATZJNTNYXLOB-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)Nc1cccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3Cl)c(F)c2F)c1F
Aliases
BDBM614345 (preferred) 2-(2-Chloro-4-iodoanilino)-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluorobenzamide (source_name) BDBM614345 (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:BDBM614345 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614345 Open - 10.7270/Q23T9NHT
PubChem CID156808983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)Nc1cccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3Cl)c(F)c2F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030402/BDB030402.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030402/BDB030402.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030402/BDB030402.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030402/BDB030402.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030402/BDB030402.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:BDBM614345 IC50 454 nM Moderate DOI: 10.7270/Q23T9NHT 1