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US9611221, Example 63

E3L013877
Internal ID: BDB013877
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB013877/BDB013877.sdf
Basic Properties
Compound ID
E3L013877
Internal ID
BDB013877
Molecular formula
C17H18N2O3
Molecular weight
298.342000
Exact mass
298.131742
XLogP
3.0664
TPSA
71.4500
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 < 100.00000000 nM
3 activity record(s) imported
InChIKey
BRSVPWGMMKUZJJ-UHFFFAOYSA-N
SMILES
Cc1ccc2c(c1)C(CNc1cnccc1C(=O)O)CCO2
Aliases
BDBM314156 (preferred) US9611221, Example 63 (source_name) BDBM314156 (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:BDBM314156 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM314156 Open - 10.7270/Q26975NT; 10.7270/Q2J38VPZ; 10.7270/Q2GH9N46
PubChem CID77105320 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(c1)C(CNc1cnccc1C(=O)O)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013877/BDB013877.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013877/BDB013877.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013877/BDB013877.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013877/BDB013877.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013877/BDB013877.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314156 IC50 <100 nM High DOI: 10.7270/Q26975NT 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314156 IC50 <100 nM High DOI: 10.7270/Q2J38VPZ 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314156 IC50 <100 nM High DOI: 10.7270/Q2GH9N46 1