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BDBM50468053

E3L057400
Internal ID: BDB057400
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB057400/BDB057400.sdf
Basic Properties
Compound ID
E3L057400
Internal ID
BDB057400
Molecular formula
C19H24N6O4S
Molecular weight
432.506000
Exact mass
432.157974
XLogP
1.4106
TPSA
128.6200
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
Kd unknown 9000.00000000 nM
2 activity record(s) imported
InChIKey
CPNWZGJHUIZVEZ-UHFFFAOYSA-N
SMILES
C=CS(=O)(=O)N1CCCN(c2cc(NCCC(=O)O)nc(-c3ccccn3)n2)CC1
Aliases
BDBM50468053 (preferred) 3-[[6-(4-Ethenylsulfonyl-1,4-diazepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid (source_name) BDBM50468053 (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:BDBM50468053 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50468053 Open - 10.1021/acs.jmedchem.8b01219 PMID: 30392349
PubChem CID137349487 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CS(=O)(=O)N1CCCN(c2cc(NCCC(=O)O)nc(-c3ccccn3)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057400/BDB057400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057400/BDB057400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057400/BDB057400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057400/BDB057400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057400/BDB057400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50468053 IC50 83000 nM Low DOI: 10.1021/acs.jmedchem.8b01219
PMID: 30392349 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50468053 Kd 9000 nM Low DOI: 10.1021/acs.jmedchem.8b01219
PMID: 30392349 		1