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BDBM318836

E3L014097
Internal ID: BDB014097
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB014097/BDB014097.sdf
Basic Properties
Compound ID
E3L014097
Internal ID
BDB014097
Molecular formula
C23H19N7O3
Molecular weight
441.451000
Exact mass
441.154937
XLogP
1.5828
TPSA
123.8000
HBA / HBD
6 / 2
Rotatable bonds
0
Heavy atoms / rings
33 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
ZGPAYCQEDZYSFA-UHFFFAOYSA-N
SMILES
Cn1cc2c(n1)C(=O)NCc1cc(ccn1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
Aliases
BDBM318836 (preferred) 17-Methyl-6,14,17,18,21,24,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(27),2(29),3,8(28),9,11,15,18,23,25-decaene-5,13,20-trione (source_name) BDBM318836 (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:BDBM318836 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318836 Open - 10.7270/Q2DF6T92; 10.7270/Q2SN0CCS
PubChem CID122470010 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc2c(n1)C(=O)NCc1cc(ccn1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014097/BDB014097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014097/BDB014097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014097/BDB014097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014097/BDB014097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014097/BDB014097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM318836 IC50 550 nM Moderate DOI: 10.7270/Q2SN0CCS 1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM318836 IC50 <100 nM High DOI: 10.7270/Q2DF6T92 1