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BDBM50346552

E3L053335

Internal ID: BDB053335

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793 Dock with Q92794 Dock with Q92831

Structure

/e3_file/ligand_db/generated/BDB053335/BDB053335.sdf

Basic Properties

Compound ID

E3L053335

Internal ID

BDB053335

Molecular formula

C24H19N3O6

Molecular weight

445.431000

Exact mass

445.127385

XLogP

2.8879

TPSA

131.3700

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

33 / 4

Activity summary

IC50 unknown 191.00000000 nM
23 activity record(s) imported

InChIKey

QZBUMRNGAHPCMI-UHFFFAOYSA-N

SMILES

C=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)c1=Cc1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1

Aliases

BDBM50346552 (preferred) 4-[4-[[5-(4,5-Dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid (source_name) BDBM50346552 (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:BDBM50346552	medium ; target=Histone acetyltransferase p300
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50346552	medium ; target=CREB-binding protein
Q92794	KAT6A;MOZ;MYST3;RUNXBP2;ZNF220 Histone acetyltransferase KAT6A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50346552	medium ; target=Histone acetyltransferase KAT6A
Q92831	KAT2B;PCAF Histone acetyltransferase KAT2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50346552	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50346552	Open	-	10.1021/acs.jmedchem.5b01502; 10.1016/j.bmc.2011.01.029; 10.7270/Q2CV4NQF; 10.1021/acs.jmedchem.2c01937; 10.7270/Q2VM4HXD; 10.1021/acsmedchemlett.5b00385; 10.1021/acs.jmedchem.9b01721; 10.1016/j.ejmech.2019.07.026; 10.1016/j.bmcl.2021.128358; 10.7270/Q2MP578G; 10.7270/Q269789K; 10.7270/Q27W6H8T PMID: 26701186; 21316248; 33139110; 37155735; 38477974; 26985290; 31910017; 31306905; 34534674; 35512565; 28953875; 35413416
PubChem	CID7031711	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C=c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)c1=Cc1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053335/BDB053335.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053335/BDB053335.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053335/BDB053335.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053335/BDB053335.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053335/BDB053335.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50346552	IC50	>50000 nM	Low	DOI: 10.7270/Q27W6H8T PMID: 35413416	1
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50346552	IC50	38900 nM	Low	DOI: 10.7270/Q27W6H8T PMID: 35413416	1
Histone acetyltransferase KAT6A Q92794 E3 ligase component	BindingDB:BDBM50346552	IC50	15000 nM	Low	DOI: 10.1021/acs.jmedchem.2c01937 PMID: 37155735	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50346552	IC50	400 nM	Moderate	DOI: 10.1016/j.ejmech.2019.07.026 PMID: 31306905	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50346552	IC50	1000 nM	Moderate	DOI: 10.1021/acsmedchemlett.5b00385 PMID: 26985290	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50346552	IC50	230 nM	Moderate	DOI: 10.1016/j.ejmech.2019.07.026 PMID: 31306905	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50346552	IC50	6800 nM	Low	DOI: 10.1021/acsmedchemlett.5b00385 PMID: 26985290	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50346552	IC50	51000 nM	Low	DOI: 10.1021/acsmedchemlett.5b00385 PMID: 26985290	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50346552	IC50	1600 nM	Low	DOI: 10.7270/Q2MP578G PMID: 35512565	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50346552	IC50	>50000 nM	Low	DOI: 10.1016/j.bmcl.2021.128358 PMID: 34534674	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50346552	IC50	1600 nM	Low	DOI: 10.1021/acs.jmedchem.9b01721 PMID: 31910017	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50346552	IC50	1600 nM	Low	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50346552	IC50	191 nM	Moderate	DOI: 10.1021/acs.jmedchem.2c01937 PMID: 37155735	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50346552	IC50	2000 nM	Low	DOI: 10.1021/acsmedchemlett.5b00385 PMID: 26985290	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50346552	IC50	1600 nM	Low	DOI: 10.7270/Q269789K PMID: 28953875	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50346552	IC50	1600 nM	Low	DOI: 10.1021/acs.jmedchem.2c01937 PMID: 37155735	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50346552	IC50	9000 nM	Low	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50346552	IC50	13000 nM	Low	DOI: 10.1021/acsmedchemlett.5b00385 PMID: 26985290	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50346552	Ki	400 nM	Moderate	DOI: 10.7270/Q2CV4NQF PMID: 33139110	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50346552	Ki	400 nM	Moderate	DOI: 10.1016/j.bmc.2011.01.029 PMID: 21316248	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50346552	Ki	400 nM	Moderate	DOI: 10.7270/Q2VM4HXD PMID: 38477974	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50346552	Ki	400 nM	Moderate	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50346552	Ki	400 nM	Moderate	DOI: 10.1021/acs.jmedchem.2c01937 PMID: 37155735	1