< Back to small molecule database

BDBM615647

E3L030619
Internal ID: BDB030619
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030619/BDB030619.sdf
Basic Properties
Compound ID
E3L030619
Internal ID
BDB030619
Molecular formula
C18H21N3O2S
Molecular weight
343.452000
Exact mass
343.135448
XLogP
3.0348
TPSA
55.2000
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
DLTHNYYLLLWXSS-VIKVFOODSA-N
SMILES
Cc1csc(C(=O)[C@H]2[C@@H]3CN(C(=O)c4cn(C(C)C)cn4)C[C@@H]32)c1
Aliases
BDBM615647 (preferred) BDBM615647 (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:BDBM615647 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM615647 Open - 10.7270/Q2639TWH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1csc(C(=O)[C@H]2[C@@H]3CN(C(=O)c4cn(C(C)C)cn4)C[C@@H]32)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030619/BDB030619.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030619/BDB030619.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030619/BDB030619.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030619/BDB030619.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030619/BDB030619.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM615647 IC50 20 nM High DOI: 10.7270/Q2639TWH 1