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BDBM50149911

E3L046775
Internal ID: BDB046775
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046775/BDB046775.sdf
Basic Properties
Compound ID
E3L046775
Internal ID
BDB046775
Molecular formula
C17H13N5O2
Molecular weight
319.324000
Exact mass
319.106925
XLogP
2.3552
TPSA
85.6900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 31623.00000000 nM
2 activity record(s) imported
InChIKey
WUATWIOJLCSPRQ-UHFFFAOYSA-N
SMILES
O=c1[nH]c(Oc2cnn(Cc3ccccc3)c2)nc2ncccc12
Aliases
BDBM50149911 (preferred) 2-[(1-Benzyl-1H-pyrazol-4-yl)oxy]pyrido[2,3-d]pyrimidin-4(1H)-one (source_name) BDBM50149911 (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:BDBM50149911 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50149911 Open - 10.1021/acs.jmedchem.5b01538 PMID: 26771203
PubChem CID136644692 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(Oc2cnn(Cc3ccccc3)c2)nc2ncccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046775/BDB046775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046775/BDB046775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046775/BDB046775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046775/BDB046775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046775/BDB046775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50149911 IC50 <100000 nM Uncertain DOI: 10.1021/acs.jmedchem.5b01538
PMID: 26771203 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50149911 IC50 31623 nM Low DOI: 10.1021/acs.jmedchem.5b01538
PMID: 26771203 		1