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BDBM50513375

E3L058613
Internal ID: BDB058613
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB058613/BDB058613.sdf
Basic Properties
Compound ID
E3L058613
Internal ID
BDB058613
Molecular formula
C24H24N6O2
Molecular weight
428.496000
Exact mass
428.196074
XLogP
2.5678
TPSA
88.9300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 470.00000000 nM
1 activity record(s) imported
InChIKey
WMPDPRRYFWPZOM-UHFFFAOYSA-N
SMILES
O=c1[nH]cnc2c(-n3cc(CCN4CCC5(CC4)OCc4ccccc45)cn3)nccc12
Aliases
BDBM50513375 (preferred) 8-[4-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (source_name) BDBM50513375 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50513375 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513375 Open - 10.1016/j.ejmech.2019.05.041 PMID: 31158747
PubChem CID155530704 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]cnc2c(-n3cc(CCN4CCC5(CC4)OCc4ccccc45)cn3)nccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058613/BDB058613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058613/BDB058613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058613/BDB058613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058613/BDB058613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058613/BDB058613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50513375 IC50 470 nM Moderate DOI: 10.1016/j.ejmech.2019.05.041
PMID: 31158747 		1