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BDBM614333

E3L030390
Internal ID: BDB030390
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030390/BDB030390.sdf
Basic Properties
Compound ID
E3L030390
Internal ID
BDB030390
Molecular formula
C27H26F4N4O3S
Molecular weight
562.589000
Exact mass
562.166175
XLogP
5.2231
TPSA
99.3300
HBA / HBD
4 / 4
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 1242.00000000 nM
1 activity record(s) imported
InChIKey
OCVCSIMMOXZLLC-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)Nc1cccc(Cc2cc(C(=O)NC3CC3)c(Nc3ccc(C4CC4)cc3F)c(F)c2F)c1F
Aliases
BDBM614333 (preferred) N-cyclopropyl-2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]benzamide (source_name) BDBM614333 (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:BDBM614333 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614333 Open - 10.7270/Q23T9NHT
PubChem CID156808728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)Nc1cccc(Cc2cc(C(=O)NC3CC3)c(Nc3ccc(C4CC4)cc3F)c(F)c2F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030390/BDB030390.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030390/BDB030390.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030390/BDB030390.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030390/BDB030390.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030390/BDB030390.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:BDBM614333 IC50 1242 nM Low DOI: 10.7270/Q23T9NHT 1