< Back to small molecule database

BDBM50609280

E3L063023
Internal ID: BDB063023
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB063023/BDB063023.sdf
Basic Properties
Compound ID
E3L063023
Internal ID
BDB063023
Molecular formula
C31H41N5O4
Molecular weight
547.700000
Exact mass
547.315855
XLogP
4.7763
TPSA
99.7900
HBA / HBD
7 / 2
Rotatable bonds
12
Heavy atoms / rings
40 / 4
Activity summary
IC50 > 60000.00000000 nM
1 activity record(s) imported
InChIKey
MQPYAXPCLQILKZ-FMIVXFBMSA-N
SMILES
CC(C)OC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3cccc(NC(=O)/C=C/CN(C)C)c3)[nH]c12
Aliases
BDBM50609280 (preferred) propan-2-yl 2-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-(2-piperidin-1-ylethoxy)methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylate (source_name) BDBM50609280 (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:BDBM50609280 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609280 Open - 10.7270/Q2N01BRW PMID: 34555614
PubChem CID171352421 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)OC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3cccc(NC(=O)/C=C/CN(C)C)c3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063023/BDB063023.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063023/BDB063023.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063023/BDB063023.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063023/BDB063023.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063023/BDB063023.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50609280 IC50 >60000 nM Low DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1