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US10174026, Example 78

E3L014256
Internal ID: BDB014256
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB014256/BDB014256.sdf
Basic Properties
Compound ID
E3L014256
Internal ID
BDB014256
Molecular formula
C15H11ClN2O2
Molecular weight
286.718000
Exact mass
286.050905
XLogP
3.5053
TPSA
65.9800
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
FLSRYTNCCBDWES-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc2cc(Cc3ccccc3Cl)[nH]c12
Aliases
BDBM320414 (preferred) US10174026, Example 78 (source_name) BDBM320414 (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:BDBM320414 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320414 Open - 10.7270/Q2VD71K6
PubChem CID117632414 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc2cc(Cc3ccccc3Cl)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014256/BDB014256.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014256/BDB014256.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014256/BDB014256.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014256/BDB014256.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014256/BDB014256.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320414 IC50 <100 nM High DOI: 10.7270/Q2VD71K6 1