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BDBM614369

E3L030426
Internal ID: BDB030426
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030426/BDB030426.sdf
Basic Properties
Compound ID
E3L030426
Internal ID
BDB030426
Molecular formula
C28H29F4N5O4S
Molecular weight
607.630000
Exact mass
607.187638
XLogP
5.3299
TPSA
121.4500
HBA / HBD
6 / 4
Rotatable bonds
11
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
XXYXZSAPTFLBKY-UHFFFAOYSA-N
SMILES
CONC(=O)c1cc(Cc2ccnc(NS(=O)(=O)NC3(C)CCC3)c2F)c(F)c(F)c1Nc1ccc(C2CC2)cc1F
Aliases
BDBM614369 (preferred) 2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-[(1-methylcyclobutyl)sulfamoylamino]-4-pyridinyl]methyl]-N-methoxybenzamide (source_name) BDBM614369 (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:BDBM614369 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614369 Open - 10.7270/Q23T9NHT
PubChem CID156808742 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CONC(=O)c1cc(Cc2ccnc(NS(=O)(=O)NC3(C)CCC3)c2F)c(F)c(F)c1Nc1ccc(C2CC2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030426/BDB030426.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030426/BDB030426.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030426/BDB030426.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030426/BDB030426.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030426/BDB030426.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:BDBM614369 IC50 32 nM High DOI: 10.7270/Q23T9NHT 1