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FLT3/IRAK1/4 inhibitor NCGC2327

E3L024052
Internal ID: BDB024052
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB024052/BDB024052.sdf
Basic Properties
Compound ID
E3L024052
Internal ID
BDB024052
Molecular formula
C20H21N7O
Molecular weight
375.436000
Exact mass
375.180758
XLogP
2.5688
TPSA
92.1600
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 5.34000000 nM
1 activity record(s) imported
InChIKey
ZMZGUJSLGMATGF-UHFFFAOYSA-N
SMILES
COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cn[nH]c1
Aliases
BDBM538618 (preferred) FLT3/IRAK1/4 inhibitor NCGC2327 (source_name) BDBM538618 (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:BDBM538618 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM538618 Open - 10.7270/Q2154MW8
PubChem CID134284282 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cn[nH]c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024052/BDB024052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024052/BDB024052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024052/BDB024052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024052/BDB024052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024052/BDB024052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM538618 IC50 5.34 nM Very high DOI: 10.7270/Q2154MW8 1