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US10022354, Example 172

E3L012916
Internal ID: BDB012916
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012916/BDB012916.sdf
Basic Properties
Compound ID
E3L012916
Internal ID
BDB012916
Molecular formula
C16H21F3N4O2
Molecular weight
358.364000
Exact mass
358.161661
XLogP
2.2063
TPSA
78.0900
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 0.92000000 nM
1 activity record(s) imported
InChIKey
RPJVWKCKJDKIET-UHFFFAOYSA-N
SMILES
CC(C)c1cc(C(=O)N2CCC(NC(=O)C3(C(F)(F)F)CC3)C2)[nH]n1
Aliases
BDBM281232 (preferred) US10022354, Example 172 (source_name) BDBM281232 (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:BDBM281232 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281232 Open - 10.7270/Q2PC34F7
PubChem CID121279599 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cc(C(=O)N2CCC(NC(=O)C3(C(F)(F)F)CC3)C2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012916/BDB012916.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012916/BDB012916.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012916/BDB012916.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012916/BDB012916.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012916/BDB012916.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281232 IC50 0.92 nM Very high DOI: 10.7270/Q2PC34F7 1