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US11691968, Example 104

E3L030265
Internal ID: BDB030265
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB030265/BDB030265.sdf
Basic Properties
Compound ID
E3L030265
Internal ID
BDB030265
Molecular formula
C17H20F2N4O2
Molecular weight
350.369000
Exact mass
350.155432
XLogP
3.2527
TPSA
75.0200
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
QGFZGGVFNFPGOT-UHFFFAOYSA-N
SMILES
Cc1c(C2C3CN(C(=O)c4cc(C(C)C)[nH]n4)CC32)noc1C(F)F
Aliases
BDBM608096 (preferred) US11691968, Example 104 (source_name) BDBM608096 (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:BDBM608096 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM608096 Open - 10.7270/Q2QJ7NC3
PubChem CID167524556 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C2C3CN(C(=O)c4cc(C(C)C)[nH]n4)CC32)noc1C(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030265/BDB030265.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030265/BDB030265.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030265/BDB030265.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030265/BDB030265.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030265/BDB030265.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM608096 IC50 40 nM High DOI: 10.7270/Q2QJ7NC3 1