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BDBM614372

E3L030429
Internal ID: BDB030429
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030429/BDB030429.sdf
Basic Properties
Compound ID
E3L030429
Internal ID
BDB030429
Molecular formula
C24H22F4N4O4S
Molecular weight
538.523000
Exact mass
538.129789
XLogP
4.5125
TPSA
109.4200
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 230.00000000 nM
1 activity record(s) imported
InChIKey
OZZKFBLHUBAGEQ-UHFFFAOYSA-N
SMILES
CONC(=O)c1cc(Cc2ccnc(NS(C)(=O)=O)c2F)c(F)c(F)c1Nc1ccc(C2CC2)cc1F
Aliases
BDBM614372 (preferred) 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methanesulfonamido)-4-pyridinyl]methyl]-N-methoxybenzamide (source_name) BDBM614372 (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:BDBM614372 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614372 Open - 10.7270/Q23T9NHT
PubChem CID156808905 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CONC(=O)c1cc(Cc2ccnc(NS(C)(=O)=O)c2F)c(F)c(F)c1Nc1ccc(C2CC2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030429/BDB030429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030429/BDB030429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030429/BDB030429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030429/BDB030429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030429/BDB030429.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:BDBM614372 IC50 230 nM Moderate DOI: 10.7270/Q23T9NHT 1