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US10174026, Example 28

E3L014228
Internal ID: BDB014228
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB014228/BDB014228.sdf
Basic Properties
Compound ID
E3L014228
Internal ID
BDB014228
Molecular formula
C14H16N2O2
Molecular weight
244.294000
Exact mass
244.121178
XLogP
3.0071
TPSA
54.9800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
SYNPSAXKCPKNNT-UHFFFAOYSA-N
SMILES
COC(=O)c1ccnc2cc(C3CCCC3)[nH]c12
Aliases
BDBM320386 (preferred) US10174026, Example 28 (source_name) BDBM320386 (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:BDBM320386 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320386 Open - 10.7270/Q2VD71K6
PubChem CID117631275 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccnc2cc(C3CCCC3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014228/BDB014228.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014228/BDB014228.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014228/BDB014228.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014228/BDB014228.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014228/BDB014228.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320386 IC50 >10000 nM Low DOI: 10.7270/Q2VD71K6 1