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6-Methyl-2-(4-methylphenyl)imidazo(1,2-a)pyridine

E3L063026
Internal ID: BDB063026
Activity data available Local docking-ready structure
Dock with P29375 Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB063026/BDB063026.sdf
Basic Properties
Compound ID
E3L063026
Internal ID
BDB063026
Molecular formula
C15H14N2
Molecular weight
222.291000
Exact mass
222.115698
XLogP
3.6181
TPSA
17.3000
HBA / HBD
1 / 0
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 190.00000000 nM
2 activity record(s) imported
InChIKey
AWEWSJJCANQFRB-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2cn3cc(C)ccc3n2)cc1
Aliases
BDBM50609283 (preferred) 6-Methyl-2-(4-methylphenyl)imidazo(1,2-a)pyridine (source_name) BDBM50609283 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50609283 medium
; target=Lysine-specific demethylase 5A
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50609283 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609283 Open - 10.7270/Q2N01BRW PMID: 34555614
PubChem CID667720 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2cn3cc(C)ccc3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063026/BDB063026.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063026/BDB063026.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063026/BDB063026.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063026/BDB063026.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063026/BDB063026.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50609283 IC50 190 nM Moderate DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50609283 IC50 9760 nM Low DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1