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BDBM50513353

E3L058592
Internal ID: BDB058592
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB058592/BDB058592.sdf
Basic Properties
Compound ID
E3L058592
Internal ID
BDB058592
Molecular formula
C26H30N6O
Molecular weight
442.567000
Exact mass
442.248110
XLogP
4.0493
TPSA
79.7000
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 156.00000000 nM
1 activity record(s) imported
InChIKey
RRZDZCQQAMZZMU-UHFFFAOYSA-N
SMILES
CC(C)c1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
Aliases
BDBM50513353 (preferred) 8-[4-[2-[4-(3-propan-2-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (source_name) BDBM50513353 (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:BDBM50513353 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513353 Open - 10.1016/j.ejmech.2019.05.041 PMID: 31158747
PubChem CID155538517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058592/BDB058592.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058592/BDB058592.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058592/BDB058592.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058592/BDB058592.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058592/BDB058592.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50513353 IC50 156 nM Moderate DOI: 10.1016/j.ejmech.2019.05.041
PMID: 31158747 		1