< Back to small molecule database

Coenzyme A

E3L054226
Internal ID: BDB054226
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB054226/BDB054226.sdf
Basic Properties
Compound ID
E3L054226
Internal ID
BDB054226
Molecular formula
C21H36N7O16P3S
Molecular weight
767.541000
Exact mass
767.115209
XLogP
-1.6653
TPSA
346.5600
HBA / HBD
17 / 10
Rotatable bonds
18
Heavy atoms / rings
48 / 3
Activity summary
IC50 unknown 41910.00000000 nM
2 activity record(s) imported
InChIKey
RGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
Aliases
BDBM50367033 (preferred) Coenzyme A (source_name) BDBM50367033 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50367033 medium
; target=Histone acetyltransferase p300
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50367033 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50367033 Open - 10.1016/j.bmc.2008.12.014 PMID: 19114310
PubChem CID87642 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054226/BDB054226.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054226/BDB054226.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054226/BDB054226.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054226/BDB054226.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054226/BDB054226.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50367033 IC50 41910 nM Low DOI: 10.1016/j.bmc.2008.12.014
PMID: 19114310 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50367033 IC50 45940 nM Low DOI: 10.1016/j.bmc.2008.12.014
PMID: 19114310 		1