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US10022354, Example 58

E3L012804
Internal ID: BDB012804
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012804/BDB012804.sdf
Basic Properties
Compound ID
E3L012804
Internal ID
BDB012804
Molecular formula
C17H24N6O2
Molecular weight
344.419000
Exact mass
344.196074
XLogP
1.0451
TPSA
95.9100
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
CQMZJIILHVIKFH-UHFFFAOYSA-N
SMILES
CC(C)c1cc(C(=O)N2CCC(C(=O)NCc3cnn(C)c3)C2)[nH]n1
Aliases
BDBM281118 (preferred) US10022354, Example 58 (source_name) BDBM281118 (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:BDBM281118 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281118 Open - 10.7270/Q2PC34F7; 10.1016/j.bmcl.2017.05.016 PMID: 28512031
PubChem CID132070185 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cc(C(=O)N2CCC(C(=O)NCc3cnn(C)c3)C2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012804/BDB012804.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012804/BDB012804.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012804/BDB012804.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012804/BDB012804.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012804/BDB012804.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281118 IC50 15 nM High DOI: 10.7270/Q2PC34F7 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281118 IC50 14600 nM Low DOI: 10.1016/j.bmcl.2017.05.016
PMID: 28512031 		1