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US10273222, Example 66

E3L016996
Internal ID: BDB016996
Activity data available Local docking-ready structure
Dock with P29375 Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB016996/BDB016996.sdf
Basic Properties
Compound ID
E3L016996
Internal ID
BDB016996
Molecular formula
C20H22N4O2
Molecular weight
350.422000
Exact mass
350.174276
XLogP
3.0837
TPSA
71.2500
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
AAUAYDZBVVCZBG-UHFFFAOYSA-N
SMILES
Cc1cccc(CN(C)CCn2cnc(-c3cc(C(=O)O)ccn3)c2)c1
Aliases
BDBM382006 (preferred) US10273222, Example 66 (source_name) BDBM382006 (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:BDBM382006 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:BDBM382006 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM382006 Open - 10.7270/Q2DF6THR
PubChem CID90407098 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(CN(C)CCn2cnc(-c3cc(C(=O)O)ccn3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016996/BDB016996.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016996/BDB016996.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016996/BDB016996.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016996/BDB016996.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016996/BDB016996.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM382006 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM382006 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1