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BDBM50151921

E3L046879
Internal ID: BDB046879
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046879/BDB046879.sdf
Basic Properties
Compound ID
E3L046879
Internal ID
BDB046879
Molecular formula
C23H22F2N6O
Molecular weight
436.466000
Exact mass
436.182316
XLogP
3.2041
TPSA
79.7000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 126.00000000 nM
1 activity record(s) imported
InChIKey
BUTZNIHTVCLMKG-UHFFFAOYSA-N
SMILES
O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(F)cc(F)c5)CC4)cn3)nccc12
Aliases
BDBM50151921 (preferred) 8-[4-[2-[4-(3,5-difluorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (source_name) BDBM50151921 (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:BDBM50151921 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151921 Open - 10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem CID137175120 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(F)cc(F)c5)CC4)cn3)nccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046879/BDB046879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046879/BDB046879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046879/BDB046879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046879/BDB046879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046879/BDB046879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50151921 IC50 126 nM Moderate DOI: 10.1021/acs.jmedchem.5b01635
PMID: 26741168 		1