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US10040779, Example 76

E3L012725
Internal ID: BDB012725
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012725/BDB012725.sdf
Basic Properties
Compound ID
E3L012725
Internal ID
BDB012725
Molecular formula
C20H22FN7O
Molecular weight
395.442000
Exact mass
395.186987
XLogP
2.8667
TPSA
98.8700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
OICXADQLCUCUMI-UHFFFAOYSA-N
SMILES
CN(C)CCCCn1nc(Nc2cnccc2C(=O)NC#N)c2cc(F)ccc21
Aliases
BDBM277779 (preferred) US10040779, Example 76 (source_name) BDBM277779 (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:BDBM277779 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM277779 Open - 10.7270/Q2571FBT
PubChem CID90216598 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCCn1nc(Nc2cnccc2C(=O)NC#N)c2cc(F)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012725/BDB012725.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012725/BDB012725.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012725/BDB012725.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012725/BDB012725.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012725/BDB012725.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM277779 IC50 <100 nM High DOI: 10.7270/Q2571FBT 1