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BDBM50153120

E3L046915
Internal ID: BDB046915
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046915/BDB046915.sdf
Basic Properties
Compound ID
E3L046915
Internal ID
BDB046915
Molecular formula
C18H19N5O
Molecular weight
321.384000
Exact mass
321.158960
XLogP
1.6403
TPSA
65.1200
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
RLKIMBNWOBEMJO-UHFFFAOYSA-N
SMILES
O=c1[nH]cnc2c(CN3CCN(c4ccccc4)CC3)nccc12
Aliases
BDBM50153120 (preferred) 8-[(4-phenylpiperazin-1-yl)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (source_name) BDBM50153120 (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:BDBM50153120 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50153120 Open - 10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem CID137175087 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]cnc2c(CN3CCN(c4ccccc4)CC3)nccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046915/BDB046915.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046915/BDB046915.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046915/BDB046915.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046915/BDB046915.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046915/BDB046915.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50153120 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.5b01635
PMID: 26741168 		1