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US10273222, Example 26

E3L016958
Internal ID: BDB016958
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB016958/BDB016958.sdf
Basic Properties
Compound ID
E3L016958
Internal ID
BDB016958
Molecular formula
C17H14ClN3O2
Molecular weight
327.771000
Exact mass
327.077454
XLogP
3.8091
TPSA
68.0100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
MVUYWQFICDCDEN-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)ccc1-c1c(-c2cc(C(=O)O)ccn2)ncn1C
Aliases
BDBM381962 (preferred) US10273222, Example 26 (source_name) BDBM381962 (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:BDBM381962 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM381962 Open - 10.7270/Q2DF6THR
PubChem CID90407838 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)ccc1-c1c(-c2cc(C(=O)O)ccn2)ncn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016958/BDB016958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016958/BDB016958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016958/BDB016958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016958/BDB016958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016958/BDB016958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM381962 IC50 <100 nM High DOI: 10.7270/Q2DF6THR 1