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BDBM50498678

E3L057895
Internal ID: BDB057895
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB057895/BDB057895.sdf
Basic Properties
Compound ID
E3L057895
Internal ID
BDB057895
Molecular formula
C16H19N5O3
Molecular weight
329.360000
Exact mass
329.148789
XLogP
1.6118
TPSA
101.2100
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 3162.00000000 nM
1 activity record(s) imported
InChIKey
NCIQRMKKGHHIDU-UHFFFAOYSA-N
SMILES
CCCC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
Aliases
BDBM50498678 (preferred) 2-[1-(1-Butanoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid (source_name) BDBM50498678 (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:BDBM50498678 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50498678 Open - 10.1039/C4MD00291A PMID: 26682034
PubChem CID122191473 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057895/BDB057895.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057895/BDB057895.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057895/BDB057895.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057895/BDB057895.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057895/BDB057895.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50498678 IC50 3162 nM Low DOI: 10.1039/C4MD00291A
PMID: 26682034 		1