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3-(1-Adamantylmethylamino)pyridine-4-carboxylic acid

E3L047076
Internal ID: BDB047076
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB047076/BDB047076.sdf
Basic Properties
Compound ID
E3L047076
Internal ID
BDB047076
Molecular formula
C17H22N2O2
Molecular weight
286.375000
Exact mass
286.168128
XLogP
3.4081
TPSA
62.2200
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 5
Activity summary
IC50 unknown 100.00000000 nM
4 activity record(s) imported
InChIKey
TUXVCHDESZTZON-UHFFFAOYSA-N
SMILES
O=C(O)c1ccncc1NCC12CC3CC(CC(C3)C1)C2
Aliases
BDBM50158791 (preferred) 3-(1-Adamantylmethylamino)pyridine-4-carboxylic acid (source_name) BDBM50158791 (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:BDBM50158791 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158791 Open - 10.7270/Q26975NT; 10.7270/Q2J38VPZ; 10.7270/Q2GH9N46; 10.1021/acs.jmedchem.5b01758 PMID: 26710088
PubChem CID77106319 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccncc1NCC12CC3CC(CC(C3)C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047076/BDB047076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047076/BDB047076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047076/BDB047076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047076/BDB047076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047076/BDB047076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158791 IC50 100 nM High DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158791 IC50 550 nM Moderate DOI: 10.7270/Q2J38VPZ 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158791 IC50 550 nM Moderate DOI: 10.7270/Q26975NT 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158791 IC50 550 nM Moderate DOI: 10.7270/Q2GH9N46 1