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US10273222, Example 113

E3L017043
Internal ID: BDB017043
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017043/BDB017043.sdf
Basic Properties
Compound ID
E3L017043
Internal ID
BDB017043
Molecular formula
C17H14ClN3O2
Molecular weight
327.771000
Exact mass
327.077454
XLogP
3.5394
TPSA
68.0100
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
BESMUAVQUOPJOH-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-c2cn(CCc3cccc(Cl)c3)cn2)c1
Aliases
BDBM382053 (preferred) US10273222, Example 113 (source_name) BDBM382053 (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:BDBM382053 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:BDBM382053 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM382053 Open - 10.7270/Q2DF6THR
PubChem CID90407543 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-c2cn(CCc3cccc(Cl)c3)cn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017043/BDB017043.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017043/BDB017043.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017043/BDB017043.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017043/BDB017043.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017043/BDB017043.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM382053 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM382053 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1