< Back to small molecule database

PF-Cbp2

E3L049368
Internal ID: BDB049368
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049368/BDB049368.sdf
Basic Properties
Compound ID
E3L049368
Internal ID
BDB049368
Molecular formula
C27H32N4O3
Molecular weight
460.578000
Exact mass
460.247441
XLogP
4.4341
TPSA
65.5500
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
HHMYGKFULLRKST-UHFFFAOYSA-N
SMILES
COc1ccc(CCc2cc3nc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
Aliases
BDBM50238149 (preferred) PF-Cbp2 (source_name) BDBM50238149 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50238149 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238149 Open - 10.1021/acs.jmedchem.6b01839 PMID: 28375629
PubChem CID137640929 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCc2cc3nc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049368/BDB049368.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049368/BDB049368.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049368/BDB049368.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049368/BDB049368.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049368/BDB049368.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50238149 IC50 170 nM Moderate DOI: 10.1021/acs.jmedchem.6b01839
PMID: 28375629 		1