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BDBM50253066

E3L049977
Internal ID: BDB049977
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB049977/BDB049977.sdf
Basic Properties
Compound ID
E3L049977
Internal ID
BDB049977
Molecular formula
C21H25N5OS
Molecular weight
395.532000
Exact mass
395.177981
XLogP
4.0001
TPSA
63.9100
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
XAGDCRJELBWUMZ-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cnc(C(C)C)s3)C2)n1
Aliases
BDBM50253066 (preferred) [3-[6-Methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]-(2-propan-2-yl-1,3-thiazol-5-yl)methanone (source_name) BDBM50253066 (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:BDBM50253066 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50253066 Open - 10.1016/j.bmcl.2017.05.016 PMID: 28512031
PubChem CID137633084 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cnc(C(C)C)s3)C2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049977/BDB049977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049977/BDB049977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049977/BDB049977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049977/BDB049977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049977/BDB049977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50253066 IC50 >25000 nM Low DOI: 10.1016/j.bmcl.2017.05.016
PMID: 28512031 		1