< Back to small molecule database

BDBM50153071

E3L046890
Internal ID: BDB046890
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046890/BDB046890.sdf
Basic Properties
Compound ID
E3L046890
Internal ID
BDB046890
Molecular formula
C23H26N8O2
Molecular weight
446.515000
Exact mass
446.217872
XLogP
2.2614
TPSA
118.6200
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 57.00000000 nM
1 activity record(s) imported
InChIKey
FWXNBMPVCHFMRX-UHFFFAOYSA-N
SMILES
O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5noc(C6CC6)n5)CC4)cn3)nccc12
Aliases
BDBM50153071 (preferred) 8-[4-[2-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (source_name) BDBM50153071 (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:BDBM50153071 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50153071 Open - 10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem CID137175176 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5noc(C6CC6)n5)CC4)cn3)nccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046890/BDB046890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046890/BDB046890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046890/BDB046890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046890/BDB046890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046890/BDB046890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50153071 IC50 57 nM High DOI: 10.1021/acs.jmedchem.5b01635
PMID: 26741168 		1