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US10174026, Example 118

E3L014284
Internal ID: BDB014284
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB014284/BDB014284.sdf
Basic Properties
Compound ID
E3L014284
Internal ID
BDB014284
Molecular formula
C16H19N3O3
Molecular weight
301.346000
Exact mass
301.142641
XLogP
2.5233
TPSA
86.2900
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
YYVQUZIWKZVUOA-UHFFFAOYSA-N
SMILES
CC1(C)CCN(C(=O)c2cc3nccc(C(=O)O)c3[nH]2)CC1
Aliases
BDBM320442 (preferred) US10174026, Example 118 (source_name) BDBM320442 (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:BDBM320442 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320442 Open - 10.7270/Q2VD71K6
PubChem CID117637380 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CCN(C(=O)c2cc3nccc(C(=O)O)c3[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014284/BDB014284.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014284/BDB014284.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014284/BDB014284.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014284/BDB014284.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014284/BDB014284.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320442 IC50 <100 nM High DOI: 10.7270/Q2VD71K6 1