< Back to small molecule database

US10022354, Example 7

E3L012753
Internal ID: BDB012753
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012753/BDB012753.sdf
Basic Properties
Compound ID
E3L012753
Internal ID
BDB012753
Molecular formula
C23H26N4O2
Molecular weight
390.487000
Exact mass
390.205576
XLogP
4.6585
TPSA
71.1100
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 0.13000000 nM
2 activity record(s) imported
InChIKey
DUSIGXGNDHTSFH-UHFFFAOYSA-N
SMILES
Cc1cc(Oc2ccccc2)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
Aliases
BDBM281067 (preferred) US10022354, Example 7 (source_name) BDBM281067 (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:BDBM281067 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281067 Open - 10.7270/Q2PC34F7; 10.1016/j.bmcl.2017.05.016 PMID: 28512031
PubChem CID121279570 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Oc2ccccc2)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012753/BDB012753.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012753/BDB012753.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012753/BDB012753.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012753/BDB012753.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012753/BDB012753.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281067 IC50 0.13 nM Very high DOI: 10.7270/Q2PC34F7 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281067 IC50 128 nM Moderate DOI: 10.1016/j.bmcl.2017.05.016
PMID: 28512031 		1