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I-Cbp112

E3L046876

Internal ID: BDB046876

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB046876/BDB046876.sdf

Basic Properties

Compound ID

E3L046876

Internal ID

BDB046876

Molecular formula

C27H36N2O5

Molecular weight

468.594000

Exact mass

468.262422

XLogP

4.2224

TPSA

60.4700

HBA / HBD

6 / 0

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

Kd unknown 151.00000000 nM
11 activity record(s) imported

InChIKey

YKNAKDFZAWQEEO-IBGZPJMESA-N

SMILES

CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OC[C@H]2CCCN(C)C2)C1

Aliases

BDBM50151663 (preferred) I-Cbp112 (source_name) BDBM50151663 (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:BDBM50151663	medium ; target=Histone acetyltransferase p300; CREB-binding protein
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50151663	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50151663	Open	-	10.1021/acs.jmedchem.5b01502; 10.7270/Q2VM4HXD; 10.1021/acs.jmedchem.6b00774; 10.1021/acs.jmedchem.5b01514; 10.1021/acs.jmedchem.6b01022; 10.1021/acs.jmedchem.7b01372 PMID: 26701186; 38477974; 27673482; 26572217; 27682507; 29155580
PubChem	CID90488984	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OC[C@H]2CCCN(C)C2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046876/BDB046876.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046876/BDB046876.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046876/BDB046876.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046876/BDB046876.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046876/BDB046876.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151663	IC50	>10000 nM	Low	DOI: 10.1021/acs.jmedchem.6b01022 PMID: 27682507	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151663	IC50	170 nM	Moderate	DOI: 10.1021/acs.jmedchem.5b01514 PMID: 26572217	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151663	IC50	440 nM	Moderate	DOI: 10.1021/acs.jmedchem.7b01372 PMID: 29155580	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151663	IC50	440 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b01022 PMID: 27682507	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151663	Kd	151 nM	Moderate	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151663	Kd	151 nM	Moderate	DOI: 10.7270/Q2VM4HXD PMID: 38477974	1
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50151663	Kd	151 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b00774 PMID: 27673482	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151663	Kd	151 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b00774 PMID: 27673482	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50151663	Kd	151 nM	Moderate	DOI: 10.1021/acs.jmedchem.5b01514 PMID: 26572217	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50151663	Kd	167 nM	Moderate	DOI: 10.1021/acs.jmedchem.5b01502 PMID: 26701186	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50151663	Kd	167 nM	Moderate	DOI: 10.7270/Q2VM4HXD PMID: 38477974	1