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BDBM614385

E3L030441
Internal ID: BDB030441
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030441/BDB030441.sdf
Basic Properties
Compound ID
E3L030441
Internal ID
BDB030441
Molecular formula
C25H26F2N6O4S
Molecular weight
544.584000
Exact mass
544.170431
XLogP
2.7779
TPSA
148.2100
HBA / HBD
6 / 4
Rotatable bonds
10
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 877.00000000 nM
1 activity record(s) imported
InChIKey
KKORZXWRRHLIMN-UHFFFAOYSA-N
SMILES
Cn1c(Nc2ccc(C3CC3)cc2F)c(C(N)=O)cc(Cc2ccnc(NS(=O)(=O)NC3CC3)c2F)c1=O
Aliases
BDBM614385 (preferred) 2-(4-Cyclopropyl-2-fluoroanilino)-5-[[2-(cyclopropylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide (source_name) BDBM614385 (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:BDBM614385 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614385 Open - 10.7270/Q23T9NHT
PubChem CID156808734 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(Nc2ccc(C3CC3)cc2F)c(C(N)=O)cc(Cc2ccnc(NS(=O)(=O)NC3CC3)c2F)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030441/BDB030441.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030441/BDB030441.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030441/BDB030441.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030441/BDB030441.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030441/BDB030441.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:BDBM614385 IC50 877 nM Moderate DOI: 10.7270/Q23T9NHT 1