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US10174026, Example 64

E3L014249
Internal ID: BDB014249
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB014249/BDB014249.sdf
Basic Properties
Compound ID
E3L014249
Internal ID
BDB014249
Molecular formula
C15H11ClN2O3
Molecular weight
302.717000
Exact mass
302.045820
XLogP
3.4935
TPSA
75.2100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
PTTDMGLUDKSVEN-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc2cc(COc3ccc(Cl)cc3)[nH]c12
Aliases
BDBM320407 (preferred) US10174026, Example 64 (source_name) BDBM320407 (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:BDBM320407 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320407 Open - 10.7270/Q2VD71K6
PubChem CID117632058 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc2cc(COc3ccc(Cl)cc3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014249/BDB014249.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014249/BDB014249.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014249/BDB014249.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014249/BDB014249.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014249/BDB014249.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320407 IC50 <100 nM High DOI: 10.7270/Q2VD71K6 1