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BDBM50153074

E3L046893
Internal ID: BDB046893
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046893/BDB046893.sdf
Basic Properties
Compound ID
E3L046893
Internal ID
BDB046893
Molecular formula
C25H28N6O2
Molecular weight
444.539000
Exact mass
444.227374
XLogP
3.0096
TPSA
88.9300
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 41.00000000 nM
1 activity record(s) imported
InChIKey
LHYVGHNYNLLNOV-UHFFFAOYSA-N
SMILES
COc1cccc(CC2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
Aliases
BDBM50153074 (preferred) 8-[4-[2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (source_name) BDBM50153074 (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:BDBM50153074 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50153074 Open - 10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem CID137175253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CC2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046893/BDB046893.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046893/BDB046893.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046893/BDB046893.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046893/BDB046893.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046893/BDB046893.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50153074 IC50 41 nM High DOI: 10.1021/acs.jmedchem.5b01635
PMID: 26741168 		1