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US10022354, Example 152

E3L049961
Internal ID: BDB049961
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB049961/BDB049961.sdf
Basic Properties
Compound ID
E3L049961
Internal ID
BDB049961
Molecular formula
C16H24N4O2
Molecular weight
304.394000
Exact mass
304.189926
XLogP
1.6639
TPSA
78.0900
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 60.00000000 nM
5 activity record(s) imported
InChIKey
WFZQSICPYNAMNU-UHFFFAOYSA-N
SMILES
CC(C)c1cc(C(=O)N2CCC(NC(=O)C3CCC3)C2)n[nH]1
Aliases
BDBM50253041 (preferred) US10022354, Example 152 (source_name) BDBM50253041 (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:BDBM50253041 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50253041 Open - 10.1016/j.bmcl.2017.05.016; 10.7270/Q2N01BRW PMID: 28512031; 34555614
PubChem CID121279737 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cc(C(=O)N2CCC(NC(=O)C3CCC3)C2)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049961/BDB049961.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049961/BDB049961.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049961/BDB049961.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049961/BDB049961.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049961/BDB049961.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50253041 IC50 60 nM High DOI: 10.7270/Q2N01BRW
PMID: 34555614 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50253041 IC50 180 nM Moderate DOI: 10.1016/j.bmcl.2017.05.016
PMID: 28512031 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50253041 IC50 80 nM High DOI: 10.1016/j.bmcl.2017.05.016
PMID: 28512031 		2 source records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50253041 EC50 1500 nM Low DOI: 10.1016/j.bmcl.2017.05.016
PMID: 28512031 		1