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BDBM50513350

E3L058589
Internal ID: BDB058589
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB058589/BDB058589.sdf
Basic Properties
Compound ID
E3L058589
Internal ID
BDB058589
Molecular formula
C19H22N6O
Molecular weight
350.426000
Exact mass
350.185509
XLogP
2.0932
TPSA
79.7000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 571.00000000 nM
1 activity record(s) imported
InChIKey
XIMIJJARGYSDBU-UHFFFAOYSA-N
SMILES
O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CC5)CC4)cn3)nccc12
Aliases
BDBM50513350 (preferred) 8-[4-[1-(cyclopropylmethyl)piperidin-4-yl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (source_name) BDBM50513350 (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:BDBM50513350 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513350 Open - 10.1016/j.ejmech.2019.05.041 PMID: 31158747
PubChem CID155546359 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]cnc2c(-n3cc(C4CCN(CC5CC5)CC4)cn3)nccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058589/BDB058589.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058589/BDB058589.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058589/BDB058589.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058589/BDB058589.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058589/BDB058589.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50513350 IC50 571 nM Moderate DOI: 10.1016/j.ejmech.2019.05.041
PMID: 31158747 		1