< Back to small molecule database

US10022354, Example 59

E3L012805
Internal ID: BDB012805
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012805/BDB012805.sdf
Basic Properties
Compound ID
E3L012805
Internal ID
BDB012805
Molecular formula
C14H18BrN5O
Molecular weight
352.236000
Exact mass
351.069472
XLogP
2.5793
TPSA
66.8100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 0.74000000 nM
2 activity record(s) imported
InChIKey
JFPBFPWCRUXYRC-UHFFFAOYSA-N
SMILES
CC(C)c1cc(C(=O)N2CCC(n3cc(Br)cn3)C2)[nH]n1
Aliases
BDBM281119 (preferred) US10022354, Example 59 (source_name) BDBM281119 (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:BDBM281119 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281119 Open - 10.7270/Q2PC34F7; 10.1016/j.bmcl.2017.05.016 PMID: 28512031
PubChem CID121279710 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cc(C(=O)N2CCC(n3cc(Br)cn3)C2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012805/BDB012805.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012805/BDB012805.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012805/BDB012805.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012805/BDB012805.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012805/BDB012805.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281119 IC50 0.74 nM Very high DOI: 10.7270/Q2PC34F7 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281119 IC50 727 nM Moderate DOI: 10.1016/j.bmcl.2017.05.016
PMID: 28512031 		1