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BDBM50392982

E3L054975
Internal ID: BDB054975
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB054975/BDB054975.sdf
Basic Properties
Compound ID
E3L054975
Internal ID
BDB054975
Molecular formula
C27H23ClN2O5
Molecular weight
490.943000
Exact mass
490.129550
XLogP
3.7436
TPSA
97.6300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
STNCBMGTCZRJPA-UHFFFAOYSA-N
SMILES
COC(=O)c1c(Cc2ccc(C(=O)NCCO)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Aliases
BDBM50392982 (preferred) 7-Chloro-3-[4-(2-hydroxyethylcarbamoyl)-benzyl]-4-oxo-1-phenyl-1,4-dihydro-quinoline-2-carboxylic acid methyl ester (source_name) BDBM50392982 (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:BDBM50392982 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50392982 Open - 10.1016/j.bmcl.2012.10.066 PMID: 23142618
PubChem CID25104303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1c(Cc2ccc(C(=O)NCCO)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054975/BDB054975.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054975/BDB054975.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054975/BDB054975.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054975/BDB054975.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054975/BDB054975.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50392982 Kd >10000 nM Low DOI: 10.1016/j.bmcl.2012.10.066
PMID: 23142618 		1