< Back to small molecule database

BDBM50513347

E3L058586
Internal ID: BDB058586
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB058586/BDB058586.sdf
Basic Properties
Compound ID
E3L058586
Internal ID
BDB058586
Molecular formula
C30H34F3N7O2
Molecular weight
581.643000
Exact mass
581.272608
XLogP
3.8194
TPSA
92.1700
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 96.00000000 nM
1 activity record(s) imported
InChIKey
OFBASLHLTNSWOV-UHFFFAOYSA-N
SMILES
O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(CCN6CCOCC6)cc(C(F)(F)F)c5)CC4)cn3)nccc12
Aliases
BDBM50513347 (preferred) 8-[4-[2-[4-[3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (source_name) BDBM50513347 (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:BDBM50513347 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513347 Open - 10.1016/j.ejmech.2019.05.041 PMID: 31158747
PubChem CID155510449 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(CCN6CCOCC6)cc(C(F)(F)F)c5)CC4)cn3)nccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058586/BDB058586.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058586/BDB058586.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058586/BDB058586.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058586/BDB058586.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058586/BDB058586.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50513347 IC50 96 nM High DOI: 10.1016/j.ejmech.2019.05.041
PMID: 31158747 		1