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US10022354, Example 23

E3L012769
Internal ID: BDB012769
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012769/BDB012769.sdf
Basic Properties
Compound ID
E3L012769
Internal ID
BDB012769
Molecular formula
C16H24N4O2
Molecular weight
304.394000
Exact mass
304.189926
XLogP
1.6639
TPSA
78.0900
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 0.21000000 nM
1 activity record(s) imported
InChIKey
GMRBHAFJFIZANH-UHFFFAOYSA-N
SMILES
CCC(C)c1cc(C(=O)N2CCC(NC(=O)C3CC3)C2)[nH]n1
Aliases
BDBM281083 (preferred) US10022354, Example 23 (source_name) BDBM281083 (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:BDBM281083 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281083 Open - 10.7270/Q2PC34F7
PubChem CID121279559 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)c1cc(C(=O)N2CCC(NC(=O)C3CC3)C2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012769/BDB012769.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012769/BDB012769.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012769/BDB012769.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012769/BDB012769.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012769/BDB012769.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281083 IC50 0.21 nM Very high DOI: 10.7270/Q2PC34F7 1