< Back to small molecule database

BDBM50153100

E3L046907
Internal ID: BDB046907
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046907/BDB046907.sdf
Basic Properties
Compound ID
E3L046907
Internal ID
BDB046907
Molecular formula
C21H22N6O3S
Molecular weight
438.513000
Exact mass
438.147410
XLogP
1.5818
TPSA
113.8400
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 136.00000000 nM
1 activity record(s) imported
InChIKey
FGIPAHGTFZFKQH-UHFFFAOYSA-N
SMILES
CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(S(C)(=O)=O)cc1
Aliases
BDBM50153100 (preferred) 8-[4-[2-[methyl-[(4-methylsulfonylphenyl)methyl]amino]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (source_name) BDBM50153100 (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:BDBM50153100 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50153100 Open - 10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem CID137175000 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(S(C)(=O)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046907/BDB046907.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046907/BDB046907.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046907/BDB046907.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046907/BDB046907.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046907/BDB046907.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50153100 IC50 136 nM Moderate DOI: 10.1021/acs.jmedchem.5b01635
PMID: 26741168 		1