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BDBM50386693

E3L054759
Internal ID: BDB054759
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB054759/BDB054759.sdf
Basic Properties
Compound ID
E3L054759
Internal ID
BDB054759
Molecular formula
C25H24ClN7O2S
Molecular weight
522.034000
Exact mass
521.140072
XLogP
5.0838
TPSA
119.9800
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
AVHNHPHSQMBYAJ-UHFFFAOYSA-N
SMILES
CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
Aliases
BDBM50386693 (preferred) N-[2-(4-{[4-(1,2-Benzoisothiazol-4-yloxy)-3-chlorophenyl]amino}-5H-pyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-2-methylalaninamide (source_name) BDBM50386693 (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:BDBM50386693 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50386693 Open - 10.1021/jm300185p PMID: 22439974
PubChem CID44229839 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054759/BDB054759.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054759/BDB054759.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054759/BDB054759.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054759/BDB054759.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054759/BDB054759.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:BDBM50386693 IC50 >10000 nM Low DOI: 10.1021/jm300185p
PMID: 22439974 		1