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US10022354, Example 236

E3L012980
Internal ID: BDB012980
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012980/BDB012980.sdf
Basic Properties
Compound ID
E3L012980
Internal ID
BDB012980
Molecular formula
C21H25N5O
Molecular weight
363.465000
Exact mass
363.205910
XLogP
3.7922
TPSA
66.8100
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 0.32000000 nM
1 activity record(s) imported
InChIKey
JYGLOSGEBUWLCI-UHFFFAOYSA-N
SMILES
Cc1nn(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)cc1-c1ccccc1
Aliases
BDBM281296 (preferred) US10022354, Example 236 (source_name) BDBM281296 (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:BDBM281296 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281296 Open - 10.7270/Q2PC34F7
PubChem CID121279611 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)cc1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012980/BDB012980.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012980/BDB012980.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012980/BDB012980.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012980/BDB012980.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012980/BDB012980.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281296 IC50 0.32 nM Very high DOI: 10.7270/Q2PC34F7 1