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BDBM50609279

E3L063022
Internal ID: BDB063022
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB063022/BDB063022.sdf
Basic Properties
Compound ID
E3L063022
Internal ID
BDB063022
Molecular formula
C28H35N5O4
Molecular weight
505.619000
Exact mass
505.268905
XLogP
3.9093
TPSA
110.7900
HBA / HBD
6 / 3
Rotatable bonds
11
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 320.00000000 nM
2 activity record(s) imported
InChIKey
PATSJMHSNAENAO-JXMROGBWSA-N
SMILES
CN(C)C/C=C/C(=O)Nc1cccc(C(OCCN2CCCCC2)c2cc3nccc(C(=O)O)c3[nH]2)c1
Aliases
BDBM50609279 (preferred) 2-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-(2-piperidin-1-ylethoxy)methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (source_name) BDBM50609279 (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:BDBM50609279 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609279 Open - 10.7270/Q2N01BRW PMID: 34555614
PubChem CID171354794 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C/C=C/C(=O)Nc1cccc(C(OCCN2CCCCC2)c2cc3nccc(C(=O)O)c3[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063022/BDB063022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063022/BDB063022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063022/BDB063022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063022/BDB063022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063022/BDB063022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50609279 IC50 320 nM Moderate DOI: 10.7270/Q2N01BRW
PMID: 34555614 		2 source records