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3-[(4-Methylbenzyl)amino]pyridine-4-carboxylic acid

E3L013849
Internal ID: BDB013849
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB013849/BDB013849.sdf
Basic Properties
Compound ID
E3L013849
Internal ID
BDB013849
Molecular formula
C14H14N2O2
Molecular weight
242.278000
Exact mass
242.105528
XLogP
2.7003
TPSA
62.2200
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
18 / 2
Activity summary
IC50 < 100.00000000 nM
3 activity record(s) imported
InChIKey
SZRSAUIAAXWQAM-UHFFFAOYSA-N
SMILES
Cc1ccc(CNc2cnccc2C(=O)O)cc1
Aliases
BDBM314120 (preferred) 3-[(4-Methylbenzyl)amino]pyridine-4-carboxylic acid (source_name) BDBM314120 (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:BDBM314120 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM314120 Open - 10.7270/Q26975NT; 10.7270/Q2J38VPZ; 10.7270/Q2GH9N46
PubChem CID77105911 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CNc2cnccc2C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013849/BDB013849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013849/BDB013849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013849/BDB013849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013849/BDB013849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013849/BDB013849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314120 IC50 <100 nM High DOI: 10.7270/Q2J38VPZ 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314120 IC50 <100 nM High DOI: 10.7270/Q26975NT 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM314120 IC50 <100 nM High DOI: 10.7270/Q2GH9N46 1