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US10022354, Example 33

E3L012779
Internal ID: BDB012779
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012779/BDB012779.sdf
Basic Properties
Compound ID
E3L012779
Internal ID
BDB012779
Molecular formula
C15H23N5O2
Molecular weight
305.382000
Exact mass
305.185175
XLogP
1.2092
TPSA
90.1200
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 0.08700000 nM
1 activity record(s) imported
InChIKey
WNSMPEBHTSITSG-UHFFFAOYSA-N
SMILES
CC(C)c1cc(C(=O)N2CCC(NC(=O)NC3CC3)C2)[nH]n1
Aliases
BDBM281093 (preferred) US10022354, Example 33 (source_name) BDBM281093 (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:BDBM281093 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281093 Open - 10.7270/Q2PC34F7
PubChem CID132054554 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cc(C(=O)N2CCC(NC(=O)NC3CC3)C2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012779/BDB012779.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012779/BDB012779.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012779/BDB012779.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012779/BDB012779.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012779/BDB012779.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281093 IC50 0.087 nM Very high DOI: 10.7270/Q2PC34F7 1