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BDBM50532175

E3L059627
Internal ID: BDB059627
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB059627/BDB059627.sdf
Basic Properties
Compound ID
E3L059627
Internal ID
BDB059627
Molecular formula
C24H31N5O
Molecular weight
405.546000
Exact mass
405.252861
XLogP
4.6968
TPSA
77.1900
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 65.00000000 nM
2 activity record(s) imported
InChIKey
OHXZVGXBNAAWBB-UHFFFAOYSA-N
SMILES
CCCCCCN(C)Cc1cccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)c1
Aliases
BDBM50532175 (preferred) BDBM50532175 (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:BDBM50532175 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50532175 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)Cc1cccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059627/BDB059627.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059627/BDB059627.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059627/BDB059627.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059627/BDB059627.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059627/BDB059627.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50532175 IC50 65 nM High DOI: 10.7270/Q2PV6QPC 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50532175 IC50 65 nM High DOI: 10.1016/j.bmc.2019.02.006
PMID: 30745098 		1