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US10022354, Example 196

E3L012940
Internal ID: BDB012940
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012940/BDB012940.sdf
Basic Properties
Compound ID
E3L012940
Internal ID
BDB012940
Molecular formula
C16H18N8O2
Molecular weight
354.374000
Exact mass
354.155272
XLogP
-0.0266
TPSA
113.7300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 0.11000000 nM
1 activity record(s) imported
InChIKey
SGBVNPJGRITXAP-UHFFFAOYSA-N
SMILES
Cn1cc(-n2ccc(C(=O)NC3CCN(C(=O)c4ccn[nH]4)C3)n2)cn1
Aliases
BDBM281256 (preferred) US10022354, Example 196 (source_name) BDBM281256 (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:BDBM281256 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281256 Open - 10.7270/Q2PC34F7
PubChem CID132070252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-n2ccc(C(=O)NC3CCN(C(=O)c4ccn[nH]4)C3)n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012940/BDB012940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012940/BDB012940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012940/BDB012940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012940/BDB012940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012940/BDB012940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281256 IC50 0.11 nM Very high DOI: 10.7270/Q2PC34F7 1