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US10022354, Example 53

E3L012799
Internal ID: BDB012799
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012799/BDB012799.sdf
Basic Properties
Compound ID
E3L012799
Internal ID
BDB012799
Molecular formula
C19H25N5O2
Molecular weight
355.442000
Exact mass
355.200825
XLogP
2.2258
TPSA
90.9800
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 4.20000000 nM
1 activity record(s) imported
InChIKey
IQPYVZCXHBQCHB-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc(C)nc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)c1
Aliases
BDBM281113 (preferred) US10022354, Example 53 (source_name) BDBM281113 (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:BDBM281113 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281113 Open - 10.7270/Q2PC34F7
PubChem CID121279731 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(C)nc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012799/BDB012799.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012799/BDB012799.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012799/BDB012799.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012799/BDB012799.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012799/BDB012799.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281113 IC50 4.2 nM Very high DOI: 10.7270/Q2PC34F7 1