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US10040779, Example 74

E3L012724
Internal ID: BDB012724
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012724/BDB012724.sdf
Basic Properties
Compound ID
E3L012724
Internal ID
BDB012724
Molecular formula
C21H20F3N7O
Molecular weight
443.433000
Exact mass
443.168143
XLogP
3.2560
TPSA
98.8700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
CRBLXBRTKXHMBY-UHFFFAOYSA-N
SMILES
N#CNC(=O)c1ccncc1Nc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12
Aliases
BDBM277777 (preferred) US10040779, Example 74 (source_name) BDBM277777 (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:BDBM277777 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM277777 Open - 10.7270/Q2571FBT
PubChem CID90216543 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CNC(=O)c1ccncc1Nc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012724/BDB012724.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012724/BDB012724.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012724/BDB012724.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012724/BDB012724.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012724/BDB012724.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM277777 IC50 <100 nM High DOI: 10.7270/Q2571FBT 1