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BDBM50153101

E3L046908
Internal ID: BDB046908
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046908/BDB046908.sdf
Basic Properties
Compound ID
E3L046908
Internal ID
BDB046908
Molecular formula
C24H26N6O3S
Molecular weight
478.578000
Exact mass
478.178710
XLogP
2.3294
TPSA
113.8400
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
VEDMWPYTXDSWTP-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1ccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cc1
Aliases
BDBM50153101 (preferred) 8-[4-[2-[4-(4-methylsulfonylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (source_name) BDBM50153101 (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:BDBM50153101 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50153101 Open - 10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem CID137175260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046908/BDB046908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046908/BDB046908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046908/BDB046908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046908/BDB046908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046908/BDB046908.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50153101 IC50 32 nM High DOI: 10.1021/acs.jmedchem.5b01635
PMID: 26741168 		1