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BDBM668649

E3L033632
Internal ID: BDB033632
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB033632/BDB033632.sdf
Basic Properties
Compound ID
E3L033632
Internal ID
BDB033632
Molecular formula
C24H20F4IN5O4S
Molecular weight
677.418000
Exact mass
677.021686
XLogP
3.7095
TPSA
135.4400
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
IRCLZLJAEFQVQA-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(Cc2ccnc(NS(=O)(=O)NC3C4CCOC43)c2F)c(F)c(F)c1Nc1ccc(I)cc1F
Aliases
BDBM668649 (preferred) 3,4-Difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(3-oxabicyclo[3.1.0]hexan-6-ylsulfamoylamino)pyridin-4-yl]methyl]benzamide (source_name) BDBM668649 (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:BDBM668649 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM668649 Open - 10.7270/Q23T9NHT
PubChem CID166571060 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(Cc2ccnc(NS(=O)(=O)NC3C4CCOC43)c2F)c(F)c(F)c1Nc1ccc(I)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033632/BDB033632.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033632/BDB033632.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033632/BDB033632.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033632/BDB033632.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033632/BDB033632.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:BDBM668649 IC50 6 nM Very high DOI: 10.7270/Q23T9NHT 1