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BDBM614267

E3L030329
Internal ID: BDB030329
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030329/BDB030329.sdf
Basic Properties
Compound ID
E3L030329
Internal ID
BDB030329
Molecular formula
C24H21F4N5O3S
Molecular weight
535.523000
Exact mass
535.130123
XLogP
3.7089
TPSA
126.2100
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 23.00000000 nM
2 activity record(s) imported
InChIKey
KKCJMVOTVSOBJV-UHFFFAOYSA-N
SMILES
C#Cc1ccc(Nc2c(C(N)=O)cc(Cc3ccnc(NS(=O)(=O)NCCC)c3F)c(F)c2F)c(F)c1
Aliases
BDBM614267 (preferred) 2-(4-Ethynyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(propylsulfamoylamino)-4-pyridinyl]methyl]benzamide (source_name) BDBM614267 (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:BDBM614267 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614267 Open - 10.7270/Q23T9NHT; 10.7270/Q2DF6WQ8
PubChem CID156808866 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#Cc1ccc(Nc2c(C(N)=O)cc(Cc3ccnc(NS(=O)(=O)NCCC)c3F)c(F)c2F)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030329/BDB030329.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030329/BDB030329.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030329/BDB030329.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030329/BDB030329.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030329/BDB030329.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:BDBM614267 IC50 23 nM High DOI: 10.7270/Q23T9NHT 1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM614267 IC50 23 nM High DOI: 10.7270/Q2DF6WQ8 1