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Ac-Lys(CoA)-NH2

E3L050035

Internal ID: BDB050035

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92831

Structure

/e3_file/ligand_db/generated/BDB050035/BDB050035.sdf

Basic Properties

Compound ID

E3L050035

Internal ID

BDB050035

Molecular formula

C31H53N10O19P3S

Molecular weight

994.805000

Exact mass

994.242200

XLogP

-2.5854

TPSA

447.8500

HBA / HBD

20 / 12

Rotatable bonds

Heavy atoms / rings

64 / 3

Activity summary

IC50 unknown 3.20000000 nM
11 activity record(s) imported

InChIKey

YGZKIOPJGFQDSR-QGSWMBNESA-N

SMILES

CC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(N)=O

Aliases

BDBM50255529 (preferred) Ac-Lys(CoA)-NH2 (source_name) BDBM50255529 (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:BDBM50255529	medium ; target=Histone acetyltransferase p300
Q92831	KAT2B;PCAF Histone acetyltransferase KAT2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50255529	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50255529	Open	-	10.1021/acs.jmedchem.5b01502; 10.1016/j.bmc.2008.12.014; 10.1016/j.bmc.2018.07.048; 10.1021/acs.jmedchem.9b01721; 10.1021/acs.jmedchem.9b02164; 10.7270/Q2MP578G; 10.7270/Q269789K PMID: 26701186; 19114310; 30297119; 31910017; 32314924; 35512565; 28953875
PubChem	CID44571034	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050035/BDB050035.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050035/BDB050035.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050035/BDB050035.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050035/BDB050035.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050035/BDB050035.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50255529	IC50	200000 nM	Low	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50255529	IC50	108300 nM	Low	DOI: 10.1016/j.bmc.2008.12.014 PMID: 19114310	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50255529	IC50	50 nM	High	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50255529	IC50	500 nM	Moderate	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50255529	IC50	500 nM	Moderate	DOI: 10.1016/j.bmc.2018.07.048 PMID: 30297119	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50255529	IC50	500 nM	Moderate	DOI: 10.7270/Q2MP578G PMID: 35512565	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50255529	IC50	50 nM	High	DOI: 10.7270/Q269789K PMID: 28953875	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50255529	IC50	980 nM	Moderate	DOI: 10.1016/j.bmc.2008.12.014 PMID: 19114310	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50255529	IC50	500 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b01721 PMID: 31910017	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50255529	IC50	500 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b02164 PMID: 32314924	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50255529	IC50	3.2 nM	Very high	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1