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BDBM50513359

E3L058598
Internal ID: BDB058598
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB058598/BDB058598.sdf
Basic Properties
Compound ID
E3L058598
Internal ID
BDB058598
Molecular formula
C27H32N6O2
Molecular weight
472.593000
Exact mass
472.258674
XLogP
3.9607
TPSA
88.9300
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 213.00000000 nM
1 activity record(s) imported
InChIKey
FSICLPHOMOJFQK-UHFFFAOYSA-N
SMILES
CC(C)COc1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
Aliases
BDBM50513359 (preferred) 8-[4-[2-[4-[3-(2-methylpropoxy)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (source_name) BDBM50513359 (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:BDBM50513359 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513359 Open - 10.1016/j.ejmech.2019.05.041 PMID: 31158747
PubChem CID155536799 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)COc1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058598/BDB058598.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058598/BDB058598.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058598/BDB058598.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058598/BDB058598.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058598/BDB058598.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50513359 IC50 213 nM Moderate DOI: 10.1016/j.ejmech.2019.05.041
PMID: 31158747 		1