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Tak-632

E3L004392
Internal ID: BDB004392
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB004392/BDB004392.sdf
Basic Properties
Compound ID
E3L004392
Internal ID
BDB004392
Molecular formula
C27H18F4N4O3S
Molecular weight
554.525000
Exact mass
554.103574
XLogP
6.6479
TPSA
104.1100
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
OJFKUJDRGJSAQB-UHFFFAOYSA-N
SMILES
N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
Aliases
BDBM99471 (preferred) Tak-632 (source_name) BDBM99471 (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:BDBM99471 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM99471 Open - 10.1021/jm400778d PMID: 23906342
PubChem CID46209401 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004392/BDB004392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004392/BDB004392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004392/BDB004392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004392/BDB004392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004392/BDB004392.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:BDBM99471 IC50 >10000 nM Low DOI: 10.1021/jm400778d
PMID: 23906342 		1