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BDBM318838

E3L014099
Internal ID: BDB014099
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB014099/BDB014099.sdf
Basic Properties
Compound ID
E3L014099
Internal ID
BDB014099
Molecular formula
C24H21N5O2
Molecular weight
411.465000
Exact mass
411.169525
XLogP
3.2719
TPSA
81.8100
HBA / HBD
4 / 1
Rotatable bonds
0
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 5000.00000000 nM
2 activity record(s) imported
InChIKey
SANOXDVEBDNEDL-UHFFFAOYSA-N
SMILES
Cc1cc2n(n1)CCc1cccc(c1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
Aliases
BDBM318838 (preferred) 17-Methyl-6,14,18,19,28-pentazapentacyclo[20.3.1.12,6.18,12.015,19]octacosa-1(25),2(28),3,8(27),9,11,15,17,22(26),23-decaene-5,13-dione (source_name) BDBM318838 (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:BDBM318838 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318838 Open - 10.7270/Q2DF6T92; 10.7270/Q2SN0CCS
PubChem CID137138406 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2n(n1)CCc1cccc(c1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014099/BDB014099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014099/BDB014099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014099/BDB014099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014099/BDB014099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014099/BDB014099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM318838 IC50 >5000 nM Low DOI: 10.7270/Q2DF6T92 1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM318838 IC50 >5000 nM Low DOI: 10.7270/Q2SN0CCS 1