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BDBM50594968

E3L062255
Internal ID: BDB062255
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB062255/BDB062255.sdf
Basic Properties
Compound ID
E3L062255
Internal ID
BDB062255
Molecular formula
C17H25N5O2
Molecular weight
331.420000
Exact mass
331.200825
XLogP
2.5504
TPSA
84.1400
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
24 / 2
Activity summary
IC50 unknown 8.80000000 nM
1 activity record(s) imported
InChIKey
CSYJKVLAIVFBBK-UHFFFAOYSA-N
SMILES
CCCCCCN(C)CCn1cc(-c2cc(C(=O)O)ccn2)nn1
Aliases
BDBM50594968 (preferred) 2-[1-[2-[Hexyl(methyl)amino]ethyl]triazol-4-yl]pyridine-4-carboxylic acid (source_name) BDBM50594968 (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:BDBM50594968 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594968 Open - 10.7270/Q28W3J9V PMID: 35101649
PubChem CID168148191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCN(C)CCn1cc(-c2cc(C(=O)O)ccn2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062255/BDB062255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062255/BDB062255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062255/BDB062255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062255/BDB062255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062255/BDB062255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50594968 IC50 8.8 nM Very high DOI: 10.7270/Q28W3J9V
PMID: 35101649 		1