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BDBM649891

E3L032110
Internal ID: BDB032110
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB032110/BDB032110.sdf
Basic Properties
Compound ID
E3L032110
Internal ID
BDB032110
Molecular formula
C24H25N7O3
Molecular weight
459.510000
Exact mass
459.201888
XLogP
2.9185
TPSA
141.7600
HBA / HBD
6 / 4
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 257.00000000 nM
1 activity record(s) imported
InChIKey
VRGSCGSSIBVIGT-OEMAIJDKSA-N
SMILES
C=CC(=O)N[C@@H]1CCCC(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)nc2)C1
Aliases
BDBM649891 (preferred) N-[5-[[(3R)-3-(prop-2-enoylamino)cyclohexanecarbonyl]amino]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (source_name) BDBM649891 (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:BDBM649891 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM649891 Open - 10.7270/Q21V5K5Q
PubChem CID170687585 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N[C@@H]1CCCC(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)nc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032110/BDB032110.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032110/BDB032110.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032110/BDB032110.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032110/BDB032110.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032110/BDB032110.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM649891 IC50 257 nM Moderate DOI: 10.7270/Q21V5K5Q 1