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BDBM614346

E3L030403
Internal ID: BDB030403
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030403/BDB030403.sdf
Basic Properties
Compound ID
E3L030403
Internal ID
BDB030403
Molecular formula
C27H27ClF3IN4O4S
Molecular weight
722.955000
Exact mass
722.043837
XLogP
6.5649
TPSA
108.5600
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 260.00000000 nM
1 activity record(s) imported
InChIKey
FJCQZSRKMFPCOW-UHFFFAOYSA-N
SMILES
CC(C)(C)ONC(=O)c1cc(Cc2cccc(NS(=O)(=O)NC3CC3)c2F)c(F)c(F)c1Nc1ccc(I)cc1Cl
Aliases
BDBM614346 (preferred) 2-(2-chloro-4-iodoanilino)-5-[[3-(cyclopropylsulfamoylamino)-2-fluorophenyl]methyl]-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide (source_name) BDBM614346 (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:BDBM614346 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614346 Open - 10.7270/Q23T9NHT
PubChem CID156808712 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)ONC(=O)c1cc(Cc2cccc(NS(=O)(=O)NC3CC3)c2F)c(F)c(F)c1Nc1ccc(I)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030403/BDB030403.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030403/BDB030403.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030403/BDB030403.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030403/BDB030403.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030403/BDB030403.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:BDBM614346 IC50 260 nM Moderate DOI: 10.7270/Q23T9NHT 1