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US10022354, Example 127

E3L012871
Internal ID: BDB012871
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012871/BDB012871.sdf
Basic Properties
Compound ID
E3L012871
Internal ID
BDB012871
Molecular formula
C14H22N4O3
Molecular weight
294.355000
Exact mass
294.169191
XLogP
0.5102
TPSA
87.3200
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 0.42000000 nM
1 activity record(s) imported
InChIKey
KPKNGSJATOTYAP-UHFFFAOYSA-N
SMILES
COCC(=O)NC1CCN(C(=O)c2cc(C(C)C)n[nH]2)C1
Aliases
BDBM281187 (preferred) US10022354, Example 127 (source_name) BDBM281187 (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:BDBM281187 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281187 Open - 10.7270/Q2PC34F7
PubChem CID121279670 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC(=O)NC1CCN(C(=O)c2cc(C(C)C)n[nH]2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012871/BDB012871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012871/BDB012871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012871/BDB012871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012871/BDB012871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012871/BDB012871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281187 IC50 0.42 nM Very high DOI: 10.7270/Q2PC34F7 1