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US10022354, Example 56

E3L012802
Internal ID: BDB012802
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012802/BDB012802.sdf
Basic Properties
Compound ID
E3L012802
Internal ID
BDB012802
Molecular formula
C18H25N5O3S
Molecular weight
391.497000
Exact mass
391.167811
XLogP
2.2377
TPSA
108.0500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
JNNQLGDLDKTARQ-UHFFFAOYSA-N
SMILES
Cc1cc(NS(C)(=O)=O)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
Aliases
BDBM281116 (preferred) US10022354, Example 56 (source_name) BDBM281116 (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:BDBM281116 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281116 Open - 10.7270/Q2PC34F7
PubChem CID121279696 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NS(C)(=O)=O)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012802/BDB012802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012802/BDB012802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012802/BDB012802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012802/BDB012802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012802/BDB012802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281116 IC50 16 nM High DOI: 10.7270/Q2PC34F7 1