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BDBM206102

E3L008380
Internal ID: BDB008380
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB008380/BDB008380.sdf
Basic Properties
Compound ID
E3L008380
Internal ID
BDB008380
Molecular formula
C21H18N4O3S
Molecular weight
406.467000
Exact mass
406.109961
XLogP
3.7840
TPSA
97.2300
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 246.00000000 nM
1 activity record(s) imported
InChIKey
XPMRQKGHVCXNDM-ZIAGYGMSSA-N
SMILES
O=C(Nc1cc2cccnc2cc1O[C@@H]1CC[C@@H](O)C1)c1csc2cncnc12
Aliases
BDBM206102 (preferred) N-[7-[(1R,3R)-3-hydroxycyclopentyl]oxyquinolin-6-yl]thieno[3,2-d]pyrimidine-7-carboxamide (source_name) BDBM206102 (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:BDBM206102 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206102 Open - 10.7270/Q2XG9PZ2
PubChem CID58056252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc2cccnc2cc1O[C@@H]1CC[C@@H](O)C1)c1csc2cncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008380/BDB008380.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008380/BDB008380.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008380/BDB008380.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008380/BDB008380.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008380/BDB008380.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM206102 IC50 246 nM Moderate DOI: 10.7270/Q2XG9PZ2 1