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US10022354, Example 62

E3L012808
Internal ID: BDB012808
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012808/BDB012808.sdf
Basic Properties
Compound ID
E3L012808
Internal ID
BDB012808
Molecular formula
C24H28N4O2
Molecular weight
404.514000
Exact mass
404.221226
XLogP
4.5418
TPSA
71.1100
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 0.22000000 nM
1 activity record(s) imported
InChIKey
AMWGJZWBMJNXFP-UHFFFAOYSA-N
SMILES
COc1cccc(-c2cc(C)nc(C3CCN(C(=O)c4cc(C(C)C)n[nH]4)C3)c2)c1
Aliases
BDBM281122 (preferred) US10022354, Example 62 (source_name) BDBM281122 (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:BDBM281122 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281122 Open - 10.7270/Q2PC34F7
PubChem CID121279711 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-c2cc(C)nc(C3CCN(C(=O)c4cc(C(C)C)n[nH]4)C3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012808/BDB012808.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012808/BDB012808.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012808/BDB012808.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012808/BDB012808.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012808/BDB012808.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281122 IC50 0.22 nM Very high DOI: 10.7270/Q2PC34F7 1