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Ly-3009120

E3L045678
Internal ID: BDB045678
Activity data available Local docking-ready structure
Dock with P51617 Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB045678/BDB045678.sdf
Basic Properties
Compound ID
E3L045678
Internal ID
BDB045678
Molecular formula
C23H29FN6O
Molecular weight
424.524000
Exact mass
424.238688
XLogP
5.0471
TPSA
91.8300
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 98.00000000 nM
2 activity record(s) imported
InChIKey
HHCBMISMPSAZBF-UHFFFAOYSA-N
SMILES
CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
Aliases
BDBM50096279 (preferred) Ly-3009120 (source_name) BDBM50096279 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50096279 medium
; target=Interleukin-1 receptor-associated kinase 1
Q13233 MAP3K1;MAPKKK1;MEKK;MEKK1
Mitogen-activated protein kinase kinase kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50096279 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096279 Open - 10.1021/acs.jmedchem.5b00067 PMID: 25965804
PubChem CID71721540 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045678/BDB045678.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045678/BDB045678.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045678/BDB045678.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045678/BDB045678.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045678/BDB045678.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50096279 IC50 390 nM Moderate DOI: 10.1021/acs.jmedchem.5b00067
PMID: 25965804 		1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM50096279 IC50 98 nM High DOI: 10.1021/acs.jmedchem.5b00067
PMID: 25965804 		1