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Tak-285

E3L053875
Internal ID: BDB053875
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB053875/BDB053875.sdf
Basic Properties
Compound ID
E3L053875
Internal ID
BDB053875
Molecular formula
C26H25ClF3N5O3
Molecular weight
547.965000
Exact mass
547.159802
XLogP
5.9166
TPSA
101.3000
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ZYQXEVJIFYIBHZ-UHFFFAOYSA-N
SMILES
CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
Aliases
BDBM50358430 (preferred) Tak-285 (source_name) BDBM50358430 (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:BDBM50358430 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50358430 Open - 10.1021/jm2008634 PMID: 22003817
PubChem CID11620908 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053875/BDB053875.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053875/BDB053875.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053875/BDB053875.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053875/BDB053875.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053875/BDB053875.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:BDBM50358430 IC50 >10000 nM Low DOI: 10.1021/jm2008634
PMID: 22003817 		1