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BDBM50498685

E3L057902
Internal ID: BDB057902
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB057902/BDB057902.sdf
Basic Properties
Compound ID
E3L057902
Internal ID
BDB057902
Molecular formula
C22H23N5O3
Molecular weight
405.458000
Exact mass
405.180090
XLogP
2.8346
TPSA
101.2100
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 3162.00000000 nM
1 activity record(s) imported
InChIKey
GPIMYLGSSWKBOE-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)CCc4ccccc4)CC3)nn2)c1
Aliases
BDBM50498685 (preferred) 2-[1-[1-(3-Phenylpropanoyl)piperidin-4-yl]triazol-4-yl]pyridine-4-carboxylic acid (source_name) BDBM50498685 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50498685 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50498685 Open - 10.1039/C4MD00291A PMID: 26682034
PubChem CID122191466 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)CCc4ccccc4)CC3)nn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057902/BDB057902.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057902/BDB057902.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057902/BDB057902.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057902/BDB057902.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057902/BDB057902.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50498685 IC50 3162 nM Low DOI: 10.1039/C4MD00291A
PMID: 26682034 		1