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BDBM50498686

E3L057903
Internal ID: BDB057903
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB057903/BDB057903.sdf
Basic Properties
Compound ID
E3L057903
Internal ID
BDB057903
Molecular formula
C21H21N5O3
Molecular weight
391.431000
Exact mass
391.164440
XLogP
2.4445
TPSA
101.2100
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 3981.00000000 nM
1 activity record(s) imported
InChIKey
CIUXWFJDEFQEFY-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)Cc4ccccc4)CC3)nn2)c1
Aliases
BDBM50498686 (preferred) 2-[1-[1-(2-Phenylacetyl)piperidin-4-yl]triazol-4-yl]pyridine-4-carboxylic acid (source_name) BDBM50498686 (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:BDBM50498686 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50498686 Open - 10.1039/C4MD00291A PMID: 26682034
PubChem CID122191465 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)Cc4ccccc4)CC3)nn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057903/BDB057903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057903/BDB057903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057903/BDB057903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057903/BDB057903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057903/BDB057903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50498686 IC50 3981 nM Low DOI: 10.1039/C4MD00291A
PMID: 26682034 		1