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US11691968, Example 96

E3L030263
Internal ID: BDB030263
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030263/BDB030263.sdf
Basic Properties
Compound ID
E3L030263
Internal ID
BDB030263
Molecular formula
C16H20N4O2
Molecular weight
300.362000
Exact mass
300.158626
XLogP
1.6258
TPSA
70.5800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 5
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
DMJOAMKLRRKMIQ-JLOSBCDXSA-N
SMILES
CC(C)c1cc(C(=O)N2CC3C(C2)C3C2=NO[C@H]3C[C@@H]23)n[nH]1
Aliases
BDBM608094 (preferred) US11691968, Example 96 (source_name) BDBM608094 (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:BDBM608094 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM608094 Open - 10.7270/Q2QJ7NC3
PubChem CID167524524 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)C3C2=NO[C@H]3C[C@@H]23)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030263/BDB030263.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030263/BDB030263.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030263/BDB030263.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030263/BDB030263.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030263/BDB030263.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM608094 IC50 30 nM High DOI: 10.7270/Q2QJ7NC3 1