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BDBM50613394

E3L063172
Internal ID: BDB063172
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB063172/BDB063172.sdf
Basic Properties
Compound ID
E3L063172
Internal ID
BDB063172
Molecular formula
C21H17ClN4O2
Molecular weight
392.846000
Exact mass
392.104003
XLogP
4.3978
TPSA
83.9800
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 2000.00000000 nM
1 activity record(s) imported
InChIKey
OYNBEDDKSIPEQC-UHFFFAOYSA-N
SMILES
O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1
Aliases
BDBM50613394 (preferred) N-[4-(4-chlorophenyl)-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide (source_name) BDBM50613394 (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:BDBM50613394 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613394 Open - 10.7270/Q2TB1C5P PMID: 26751161
PubChem CID118070956 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063172/BDB063172.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063172/BDB063172.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063172/BDB063172.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063172/BDB063172.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063172/BDB063172.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50613394 IC50 >2000 nM Low DOI: 10.7270/Q2TB1C5P
PMID: 26751161 		1