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BDBM50560888

E3L060590
Internal ID: BDB060590
Activity data available Local docking-ready structure
Dock with P51617 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB060590/BDB060590.sdf
Basic Properties
Compound ID
E3L060590
Internal ID
BDB060590
Molecular formula
C47H63N11O6
Molecular weight
878.092000
Exact mass
877.496279
XLogP
3.3523
TPSA
176.1100
HBA / HBD
12 / 2
Rotatable bonds
12
Heavy atoms / rings
64 / 9
Activity summary
IC50 unknown 460.00000000 nM
3 activity record(s) imported
InChIKey
ZUODKONSNNHSAJ-AMLBMYBGSA-N
SMILES
CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)N5CCC(CCN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)CC3)c12
Aliases
BDBM50560888 (preferred) BDBM50560888 (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:BDBM50560888 medium
; target=Interleukin-1 receptor-associated kinase 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50560888 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50560888 Open - 10.1021/acs.jmedchem.0c01125 PMID: 32803978
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)N5CCC(CCN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)CC3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060590/BDB060590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060590/BDB060590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060590/BDB060590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060590/BDB060590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060590/BDB060590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50560888 IC50 2300 nM Low DOI: 10.1021/acs.jmedchem.0c01125
PMID: 32803978 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50560888 Kd 2800 nM Low DOI: 10.1021/acs.jmedchem.0c01125
PMID: 32803978 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50560888 IC50 460 nM Moderate DOI: 10.1021/acs.jmedchem.0c01125
PMID: 32803978 		1