< Back to small molecule database

US11691968, Example 134

E3L030273
Internal ID: BDB030273
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030273/BDB030273.sdf
Basic Properties
Compound ID
E3L030273
Internal ID
BDB030273
Molecular formula
C13H17N7O
Molecular weight
287.327000
Exact mass
287.149458
XLogP
0.5318
TPSA
103.4500
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
BEDOONDXYRCODZ-UHFFFAOYSA-N
SMILES
CC(C)c1cc(C(=O)N2CC3C(C2)C3c2nnn[nH]2)n[nH]1
Aliases
BDBM608104 (preferred) US11691968, Example 134 (source_name) BDBM608104 (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:BDBM608104 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM608104 Open - 10.7270/Q2QJ7NC3
PubChem CID167524603 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cc(C(=O)N2CC3C(C2)C3c2nnn[nH]2)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030273/BDB030273.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030273/BDB030273.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030273/BDB030273.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030273/BDB030273.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030273/BDB030273.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM608104 IC50 4 nM Very high DOI: 10.7270/Q2QJ7NC3 1