< Back to small molecule database

US11691968, Example 75

E3L030252
Internal ID: BDB030252
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030252/BDB030252.sdf
Basic Properties
Compound ID
E3L030252
Internal ID
BDB030252
Molecular formula
C16H21N3O2
Molecular weight
287.363000
Exact mass
287.163377
XLogP
1.7611
TPSA
55.2000
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 400.00000000 nM
1 activity record(s) imported
InChIKey
YJQZYYAHVBHGEK-UHFFFAOYSA-N
SMILES
CC(C)n1cnc(C(=O)N2CC3C(C2)C3C(=O)C2CC2)c1
Aliases
BDBM608083 (preferred) US11691968, Example 75 (source_name) BDBM608083 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM608083 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM608083 Open - 10.7270/Q2QJ7NC3
PubChem CID167524474 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1cnc(C(=O)N2CC3C(C2)C3C(=O)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030252/BDB030252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030252/BDB030252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030252/BDB030252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030252/BDB030252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030252/BDB030252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM608083 IC50 400 nM Moderate DOI: 10.7270/Q2QJ7NC3 1