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Tak-715

E3L047462
Internal ID: BDB047462
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB047462/BDB047462.sdf
Basic Properties
Compound ID
E3L047462
Internal ID
BDB047462
Molecular formula
C24H21N3OS
Molecular weight
399.519000
Exact mass
399.140533
XLogP
5.9952
TPSA
54.8800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
HEKAIDKUDLCBRU-UHFFFAOYSA-N
SMILES
CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
Aliases
BDBM50173609 (preferred) Tak-715 (source_name) BDBM50173609 (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:BDBM50173609 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50173609 Open - 10.1021/jm050165o PMID: 16162000
PubChem CID9952773 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047462/BDB047462.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047462/BDB047462.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047462/BDB047462.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047462/BDB047462.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047462/BDB047462.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:BDBM50173609 IC50 >10000 nM Low DOI: 10.1021/jm050165o
PMID: 16162000 		1