< Back to small molecule database

BDBM50250905

E3L049885
Internal ID: BDB049885
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049885/BDB049885.sdf
Basic Properties
Compound ID
E3L049885
Internal ID
BDB049885
Molecular formula
C25H27F2N5O2
Molecular weight
467.520000
Exact mass
467.213282
XLogP
3.7123
TPSA
63.3700
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 47.00000000 nM
3 activity record(s) imported
InChIKey
DEUYPPYMBKHUGL-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c(=O)n2C)C1
Aliases
BDBM50250905 (preferred) 6-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one (source_name) BDBM50250905 (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:BDBM50250905 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50250905 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8; 10.1021/acs.jmedchem.7b01372 PMID: 29155580
PubChem CID132181706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c(=O)n2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049885/BDB049885.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049885/BDB049885.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049885/BDB049885.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049885/BDB049885.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049885/BDB049885.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250905 IC50 47 nM High DOI: 10.7270/Q2BV7KP0 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250905 IC50 47 nM High DOI: 10.7270/Q2BC42Q8 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250905 IC50 47 nM High DOI: 10.1021/acs.jmedchem.7b01372
PMID: 29155580 		1