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BDBM50513364

E3L058602
Internal ID: BDB058602
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB058602/BDB058602.sdf
Basic Properties
Compound ID
E3L058602
Internal ID
BDB058602
Molecular formula
C18H22N6O
Molecular weight
338.415000
Exact mass
338.185509
XLogP
2.0916
TPSA
79.7000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 566.00000000 nM
1 activity record(s) imported
InChIKey
WXDMSMYTZQAHRC-UHFFFAOYSA-N
SMILES
CC(C)N1CCC(c2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1
Aliases
BDBM50513364 (preferred) 8-[4-(1-propan-2-ylpiperidin-4-yl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (source_name) BDBM50513364 (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:BDBM50513364 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513364 Open - 10.1016/j.ejmech.2019.05.041 PMID: 31158747
PubChem CID155525082 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CCC(c2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058602/BDB058602.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058602/BDB058602.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058602/BDB058602.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058602/BDB058602.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058602/BDB058602.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50513364 IC50 566 nM Moderate DOI: 10.1016/j.ejmech.2019.05.041
PMID: 31158747 		1