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US10040779, Example 4

E3L012657
Internal ID: BDB012657
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012657/BDB012657.sdf
Basic Properties
Compound ID
E3L012657
Internal ID
BDB012657
Molecular formula
C14H11ClN4O2
Molecular weight
302.721000
Exact mass
302.057053
XLogP
3.0635
TPSA
80.0400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
TXMBUJQSVXBAFZ-UHFFFAOYSA-N
SMILES
Cn1nc(Nc2cnccc2C(=O)O)c2cc(Cl)ccc21
Aliases
BDBM277707 (preferred) US10040779, Example 4 (source_name) BDBM277707 (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:BDBM277707 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM277707 Open - 10.7270/Q2571FBT
PubChem CID75202257 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(Nc2cnccc2C(=O)O)c2cc(Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012657/BDB012657.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012657/BDB012657.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012657/BDB012657.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012657/BDB012657.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012657/BDB012657.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM277707 IC50 <100 nM High DOI: 10.7270/Q2571FBT 1