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BDBM50532177

E3L059629
Internal ID: BDB059629
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059629/BDB059629.sdf
Basic Properties
Compound ID
E3L059629
Internal ID
BDB059629
Molecular formula
C22H29N5OS
Molecular weight
411.575000
Exact mass
411.209282
XLogP
4.7583
TPSA
77.1900
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 179.00000000 nM
2 activity record(s) imported
InChIKey
MSRPYQLIKRKXDL-UHFFFAOYSA-N
SMILES
CCCCCCN(C)Cc1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cs1
Aliases
BDBM50532177 (preferred) BDBM50532177 (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:BDBM50532177 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50532177 Open - 10.7270/Q2PV6QPC; 10.1016/j.bmc.2019.02.006 PMID: 30745098
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCN(C)Cc1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059629/BDB059629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059629/BDB059629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059629/BDB059629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059629/BDB059629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059629/BDB059629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50532177 IC50 179 nM Moderate DOI: 10.7270/Q2PV6QPC 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50532177 IC50 179 nM Moderate DOI: 10.1016/j.bmc.2019.02.006
PMID: 30745098 		1