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US9611221, Example 60

E3L013876
Internal ID: BDB013876
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB013876/BDB013876.sdf
Basic Properties
Compound ID
E3L013876
Internal ID
BDB013876
Molecular formula
C18H20N2O3
Molecular weight
312.369000
Exact mass
312.147392
XLogP
3.3204
TPSA
71.4500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 < 100.00000000 nM
3 activity record(s) imported
InChIKey
NXQKMWGCRMQRSS-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)CCCC2CNc1cnccc1C(=O)O
Aliases
BDBM314154 (preferred) US9611221, Example 60 (source_name) BDBM314154 (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:BDBM314154 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM314154 Open - 10.7270/Q26975NT; 10.7270/Q2J38VPZ; 10.7270/Q2GH9N46
PubChem CID77107324 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)CCCC2CNc1cnccc1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013876/BDB013876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013876/BDB013876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013876/BDB013876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013876/BDB013876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013876/BDB013876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314154 IC50 <100 nM High DOI: 10.7270/Q2GH9N46 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314154 IC50 <100 nM High DOI: 10.7270/Q2J38VPZ 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314154 IC50 <100 nM High DOI: 10.7270/Q26975NT 1