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BDBM50513366

E3L058604
Internal ID: BDB058604
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB058604/BDB058604.sdf
Basic Properties
Compound ID
E3L058604
Internal ID
BDB058604
Molecular formula
C27H30N6O
Molecular weight
454.578000
Exact mass
454.248110
XLogP
3.6431
TPSA
79.7000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 214.00000000 nM
1 activity record(s) imported
InChIKey
YAWHCFISAFZXHF-UHFFFAOYSA-N
SMILES
Cc1ccc(C)c2c1CCC21CCN(CCc2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1
Aliases
BDBM50513366 (preferred) 8-[4-[2-(4,7-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (source_name) BDBM50513366 (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:BDBM50513366 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513366 Open - 10.1016/j.ejmech.2019.05.041 PMID: 31158747
PubChem CID155510907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C)c2c1CCC21CCN(CCc2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058604/BDB058604.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058604/BDB058604.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058604/BDB058604.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058604/BDB058604.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058604/BDB058604.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50513366 IC50 214 nM Moderate DOI: 10.1016/j.ejmech.2019.05.041
PMID: 31158747 		1