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US10174026, Example 88

E3L014265
Internal ID: BDB014265
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB014265/BDB014265.sdf
Basic Properties
Compound ID
E3L014265
Internal ID
BDB014265
Molecular formula
C18H17ClN2O3
Molecular weight
344.798000
Exact mass
344.092770
XLogP
4.4305
TPSA
75.2100
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 < 100.00000000 nM
3 activity record(s) imported
InChIKey
NXCXDWJNFKFGCO-UHFFFAOYSA-N
SMILES
CCCOC(c1cc2nccc(C(=O)O)c2[nH]1)c1ccccc1Cl
Aliases
BDBM320423 (preferred) US10174026, Example 88 (source_name) BDBM320423 (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:BDBM320423 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320423 Open - 10.7270/Q2VD71K6; 10.1021/acs.jmedchem.8b00261 PMID: 29537847
PubChem CID117637389 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOC(c1cc2nccc(C(=O)O)c2[nH]1)c1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014265/BDB014265.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014265/BDB014265.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014265/BDB014265.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014265/BDB014265.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014265/BDB014265.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320423 IC50 6700 nM Low DOI: 10.1021/acs.jmedchem.8b00261
PMID: 29537847 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320423 IC50 <100 nM High DOI: 10.7270/Q2VD71K6 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320423 Kd 530 nM Moderate DOI: 10.1021/acs.jmedchem.8b00261
PMID: 29537847 		1