< Back to small molecule database

BDBM50453970

E3L056885
Internal ID: BDB056885
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056885/BDB056885.sdf
Basic Properties
Compound ID
E3L056885
Internal ID
BDB056885
Molecular formula
C27H28F2N6O2
Molecular weight
506.557000
Exact mass
506.224181
XLogP
4.6925
TPSA
78.0700
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 2.78000000 nM
4 activity record(s) imported
InChIKey
TUUKHZUFEJLWFW-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5C(F)F)ncc34)nn2C2CCOCC2)C1
Aliases
BDBM50453970 (preferred) BDBM50453970 (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:BDBM50453970 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50453970 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50453970 Open - 10.1016/j.bmcl.2017.11.025; 10.7270/Q2X63R43 PMID: 29169673
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5C(F)F)ncc34)nn2C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056885/BDB056885.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056885/BDB056885.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056885/BDB056885.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056885/BDB056885.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056885/BDB056885.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50453970 IC50 2.78 nM Very high DOI: 10.7270/Q2X63R43 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50453970 IC50 2.8 nM Very high DOI: 10.1016/j.bmcl.2017.11.025
PMID: 29169673 		1
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50453970 EC50 110 nM Moderate DOI: 10.1016/j.bmcl.2017.11.025
PMID: 29169673 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50453970 EC50 110 nM Moderate DOI: 10.1016/j.bmcl.2017.11.025
PMID: 29169673 		1