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Kdm4D-IN-1

E3L049553
Internal ID: BDB049553
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB049553/BDB049553.sdf
Basic Properties
Compound ID
E3L049553
Internal ID
BDB049553
Molecular formula
C11H7N5O
Molecular weight
225.211000
Exact mass
225.065060
XLogP
1.1632
TPSA
87.1000
HBA / HBD
5 / 1
Rotatable bonds
0
Heavy atoms / rings
17 / 3
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
FIRSAIIBSBCBTF-UHFFFAOYSA-N
SMILES
Cc1nn2c(nc(O)c3cccnc32)c1C#N
Aliases
BDBM50242878 (preferred) Kdm4D-IN-1 (source_name) BDBM50242878 (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:BDBM50242878 medium
; target=Lysine-specific demethylase 5A
Q8NHM5 KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2
Lysine-specific demethylase 2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50242878 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50242878 Open - 10.1016/j.bmcl.2017.05.002 PMID: 28539219
PubChem CID137174251 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn2c(nc(O)c3cccnc32)c1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049553/BDB049553.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049553/BDB049553.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049553/BDB049553.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049553/BDB049553.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049553/BDB049553.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM50242878 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2017.05.002
PMID: 28539219 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50242878 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2017.05.002
PMID: 28539219 		1