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US10022354, Example 144

E3L012888
Internal ID: BDB012888
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012888/BDB012888.sdf
Basic Properties
Compound ID
E3L012888
Internal ID
BDB012888
Molecular formula
C20H25N7O
Molecular weight
379.468000
Exact mass
379.212058
XLogP
2.5405
TPSA
105.7200
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 0.13000000 nM
1 activity record(s) imported
InChIKey
PYIFFVPCJYCANA-UHFFFAOYSA-N
SMILES
CC(C)c1cc(C(=O)N2CCC(c3cc(-c4cnn(C)c4)cc(N)n3)C2)[nH]n1
Aliases
BDBM281204 (preferred) US10022354, Example 144 (source_name) BDBM281204 (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:BDBM281204 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281204 Open - 10.7270/Q2PC34F7
PubChem CID132070194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cc(C(=O)N2CCC(c3cc(-c4cnn(C)c4)cc(N)n3)C2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012888/BDB012888.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012888/BDB012888.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012888/BDB012888.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012888/BDB012888.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012888/BDB012888.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281204 IC50 0.13 nM Very high DOI: 10.7270/Q2PC34F7 1