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US10040779, Example 41

E3L012693
Internal ID: BDB012693
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012693/BDB012693.sdf
Basic Properties
Compound ID
E3L012693
Internal ID
BDB012693
Molecular formula
C21H24FN5O2
Molecular weight
397.454000
Exact mass
397.191403
XLogP
3.7441
TPSA
83.2800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
JITWKGJFUDNUKH-UHFFFAOYSA-N
SMILES
CN1CCC(CCn2nc(Nc3cnccc3C(=O)O)c3cc(F)ccc32)CC1
Aliases
BDBM277744 (preferred) US10040779, Example 41 (source_name) BDBM277744 (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:BDBM277744 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM277744 Open - 10.7270/Q2571FBT
PubChem CID76283260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(CCn2nc(Nc3cnccc3C(=O)O)c3cc(F)ccc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012693/BDB012693.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012693/BDB012693.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012693/BDB012693.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012693/BDB012693.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012693/BDB012693.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM277744 IC50 <100 nM High DOI: 10.7270/Q2571FBT 1