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BDBM50532173

E3L059625
Internal ID: BDB059625
Activity data available Local docking-ready structure
Dock with P29375 Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB059625/BDB059625.sdf
Basic Properties
Compound ID
E3L059625
Internal ID
BDB059625
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 5.80000000 nM
3 activity record(s) imported
InChIKey
HJWSLDFYCQJXLZ-UHFFFAOYSA-N
SMILES
CCCCCCN(C)Cc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1
Aliases
BDBM50532173 (preferred) BDBM50532173 (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:BDBM50532173 medium
; target=Lysine-specific demethylase 5A
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50532173 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50532173 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)Cc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059625/BDB059625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059625/BDB059625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059625/BDB059625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059625/BDB059625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059625/BDB059625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50532173 IC50 23 nM High DOI: 10.1016/j.bmc.2019.02.006
PMID: 30745098 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50532173 IC50 23 nM High DOI: 10.7270/Q2PV6QPC 1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50532173 IC50 5.8 nM Very high DOI: 10.1016/j.bmc.2019.02.006
PMID: 30745098 		1