< Back to small molecule database

US10040779, Example 37

E3L012689
Internal ID: BDB012689
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012689/BDB012689.sdf
Basic Properties
Compound ID
E3L012689
Internal ID
BDB012689
Molecular formula
C18H18N4O2
Molecular weight
322.368000
Exact mass
322.142976
XLogP
3.5915
TPSA
80.0400
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
YWUCPKBZEIIOAT-UHFFFAOYSA-N
SMILES
Cc1ccc2c(c1)c(Nc1cnccc1C(=O)O)nn2CC1CC1
Aliases
BDBM277740 (preferred) US10040779, Example 37 (source_name) BDBM277740 (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:BDBM277740 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM277740 Open - 10.7270/Q2571FBT
PubChem CID76283019 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(c1)c(Nc1cnccc1C(=O)O)nn2CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012689/BDB012689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012689/BDB012689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012689/BDB012689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012689/BDB012689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012689/BDB012689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM277740 IC50 <100 nM High DOI: 10.7270/Q2571FBT 1