E3Docker 2.0

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A-485

E3L057393

Internal ID: BDB057393

Activity data available Local docking-ready structure

Dock with O14965 Dock with Q09472 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB057393/BDB057393.sdf

Basic Properties

Compound ID

E3L057393

Internal ID

BDB057393

Molecular formula

C25H24F4N4O5

Molecular weight

536.482000

Exact mass

536.168283

XLogP

3.6769

TPSA

108.0500

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

Kd unknown 0.00128000 nM
20 activity record(s) imported

InChIKey

VRVJKILQRBSEAG-LFPIHBKWSA-N

SMILES

CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O

Aliases

BDBM50467836 (preferred) A-485 (source_name) BDBM50467836 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O14965	AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6 Aurora kinase A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50467836	medium ; target=Aurora kinase A
Q09472	EP300;P300 Histone acetyltransferase p300	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50467836	medium ; target=Histone acetyltransferase p300
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50467836	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50467836	Open	-	10.7270/Q269789K; 10.1016/j.bmc.2018.07.048; 10.1021/acs.jmedchem.9b01721; 10.1021/acs.jmedchem.9b02164; 10.1021/acs.jmedchem.9b00665; 10.1016/j.bmc.2021.116512; 10.7270/Q2MP578G; 10.7270/Q28D01VV; 10.7270/Q2SB4BCS; 10.7270/Q2VM4HXD; 10.1021/acsmedchemlett.0c00654 PMID: 28953875; 30297119; 31910017; 32314924; 31256587; 34801827; 35512565; 38215590; 38530938; 38477974; 34055218
PubChem	CID118958122	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057393/BDB057393.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057393/BDB057393.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057393/BDB057393.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057393/BDB057393.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057393/BDB057393.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50467836	IC50	>10000 nM	Low	DOI: 10.7270/Q269789K PMID: 28953875	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50467836	IC50	61 nM	High	DOI: 10.1016/j.bmc.2021.116512 PMID: 34801827	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50467836	IC50	2.6 nM	Very high	DOI: 10.7270/Q2VM4HXD PMID: 38477974	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50467836	IC50	2.6 nM	Very high	DOI: 10.7270/Q269789K PMID: 28953875	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50467836	IC50	2.6 nM	Very high	DOI: 10.7270/Q2SB4BCS PMID: 38530938	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50467836	IC50	60 nM	High	DOI: 10.1021/acs.jmedchem.9b01721 PMID: 31910017	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50467836	IC50	67 nM	High	DOI: 10.1021/acs.jmedchem.9b01721 PMID: 31910017	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50467836	IC50	60 nM	High	DOI: 10.7270/Q269789K PMID: 28953875	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50467836	IC50	9.6 nM	Very high	DOI: 10.7270/Q2VM4HXD PMID: 38477974	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50467836	IC50	9.8 nM	Very high	DOI: 10.7270/Q2SB4BCS PMID: 38530938	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50467836	IC50	60 nM	High	DOI: 10.1021/acs.jmedchem.9b02164 PMID: 32314924	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50467836	IC50	44 nM	High	DOI: 10.7270/Q28D01VV PMID: 38215590	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50467836	IC50	60 nM	High	DOI: 10.1016/j.bmc.2018.07.048 PMID: 30297119	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50467836	IC50	15 nM	High	DOI: 10.1016/j.bmc.2021.116512 PMID: 34801827	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50467836	IC50	60 nM	High	DOI: 10.7270/Q2MP578G PMID: 35512565	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50467836	IC50	9.8 nM	Very high	DOI: 10.7270/Q269789K PMID: 28953875	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50467836	IC50	60 nM	High	DOI: 10.1021/acs.jmedchem.9b00665 PMID: 31256587	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50467836	Kd	0.00128 nM	Very high	DOI: 10.1021/acsmedchemlett.0c00654 PMID: 34055218	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50467836	Kd	15 nM	High	DOI: 10.7270/Q269789K PMID: 28953875	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50467836	Kd	1.4 nM	Very high	DOI: 10.1021/acsmedchemlett.0c00654 PMID: 34055218	1