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BDBM614324

E3L030383
Internal ID: BDB030383
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030383/BDB030383.sdf
Basic Properties
Compound ID
E3L030383
Internal ID
BDB030383
Molecular formula
C25H22F4IN3O3S
Molecular weight
647.432000
Exact mass
647.036273
XLogP
5.8358
TPSA
87.3000
HBA / HBD
4 / 3
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 161.00000000 nM
1 activity record(s) imported
InChIKey
KPIKBRJPWVYBJZ-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)Nc1cccc(Cc2cc(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)c(F)c2F)c1F
Aliases
BDBM614324 (preferred) N-cyclopropyl-5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (source_name) BDBM614324 (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:BDBM614324 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614324 Open - 10.7270/Q23T9NHT
PubChem CID156808731 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)Nc1cccc(Cc2cc(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)c(F)c2F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030383/BDB030383.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030383/BDB030383.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030383/BDB030383.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030383/BDB030383.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030383/BDB030383.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:BDBM614324 IC50 161 nM Moderate DOI: 10.7270/Q23T9NHT 1