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BDBM348080

E3L016124
Internal ID: BDB016124
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016124/BDB016124.sdf
Basic Properties
Compound ID
E3L016124
Internal ID
BDB016124
Molecular formula
C25H29N7O2
Molecular weight
459.554000
Exact mass
459.238273
XLogP
3.0209
TPSA
113.9100
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
JGAOGPNHVTXBLP-ZRBLBEILSA-N
SMILES
Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCCC[C@@H](O)[C@H]4O)n3)c2)cn1
Aliases
BDBM348080 (preferred) (1R,2S,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cycloheptane-1,2-diol (source_name) BDBM348080 (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:BDBM348080 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM348080 Open - 10.7270/Q29S1T4F
PubChem CID121347794 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCCC[C@@H](O)[C@H]4O)n3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016124/BDB016124.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016124/BDB016124.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016124/BDB016124.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016124/BDB016124.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016124/BDB016124.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM348080 IC50 <100 nM High DOI: 10.7270/Q29S1T4F 1