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US11691968, Example 124

E3L030270
Internal ID: BDB030270
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030270/BDB030270.sdf
Basic Properties
Compound ID
E3L030270
Internal ID
BDB030270
Molecular formula
C19H26N6O
Molecular weight
354.458000
Exact mass
354.216809
XLogP
2.6436
TPSA
79.7000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
ZCQXGIMHFOVPJD-UHFFFAOYSA-N
SMILES
Cc1nnc(C2C3CN(C(=O)c4cc(C(C)C)[nH]n4)CC32)n1C1CCC1
Aliases
BDBM608101 (preferred) US11691968, Example 124 (source_name) BDBM608101 (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:BDBM608101 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM608101 Open - 10.7270/Q2QJ7NC3
PubChem CID167524585 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc(C2C3CN(C(=O)c4cc(C(C)C)[nH]n4)CC32)n1C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030270/BDB030270.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030270/BDB030270.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030270/BDB030270.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030270/BDB030270.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030270/BDB030270.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM608101 IC50 40 nM High DOI: 10.7270/Q2QJ7NC3 1