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US10022354, Example 47

E3L012793
Internal ID: BDB012793
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012793/BDB012793.sdf
Basic Properties
Compound ID
E3L012793
Internal ID
BDB012793
Molecular formula
C21H24N6O
Molecular weight
376.464000
Exact mass
376.201159
XLogP
3.0207
TPSA
79.7000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 0.40000000 nM
2 activity record(s) imported
InChIKey
WCOMCPYVSHGEPF-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C4CC4)n[nH]3)C2)n1
Aliases
BDBM281107 (preferred) US10022354, Example 47 (source_name) BDBM281107 (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:BDBM281107 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281107 Open - 10.7270/Q2PC34F7; 10.1016/j.bmcl.2017.05.016 PMID: 28512031
PubChem CID121279428 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C4CC4)n[nH]3)C2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012793/BDB012793.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012793/BDB012793.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012793/BDB012793.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012793/BDB012793.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012793/BDB012793.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281107 IC50 0.4 nM Very high DOI: 10.7270/Q2PC34F7 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281107 IC50 357 nM Moderate DOI: 10.1016/j.bmcl.2017.05.016
PMID: 28512031 		1