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BDBM649910

E3L032129
Internal ID: BDB032129
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB032129/BDB032129.sdf
Basic Properties
Compound ID
E3L032129
Internal ID
BDB032129
Molecular formula
C25H26F2N8O3
Molecular weight
524.532000
Exact mass
524.209593
XLogP
2.3153
TPSA
145.0000
HBA / HBD
7 / 4
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
MPIAHORCLNECOJ-WBVHZDCISA-N
SMILES
C=CC(=O)N[C@H]1C[C@@H](C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)nc2)CN(CC(F)F)C1
Aliases
BDBM649910 (preferred) N-[5-[[(3R,5S)-1-(2,2-difluoroethyl)-5-(prop-2-enoylamino)piperidine-3-carbonyl]amino]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (source_name) BDBM649910 (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:BDBM649910 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM649910 Open - 10.7270/Q21V5K5Q
PubChem CID156867583 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N[C@H]1C[C@@H](C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)nc2)CN(CC(F)F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032129/BDB032129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032129/BDB032129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032129/BDB032129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032129/BDB032129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032129/BDB032129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM649910 IC50 15 nM High DOI: 10.7270/Q21V5K5Q 1