< Back to small molecule database

BDBM50269908

E3L050524
Internal ID: BDB050524
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB050524/BDB050524.sdf
Basic Properties
Compound ID
E3L050524
Internal ID
BDB050524
Molecular formula
C28H34F2N6O
Molecular weight
508.617000
Exact mass
508.276216
XLogP
5.7153
TPSA
59.1900
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 3.10000000 nM
2 activity record(s) imported
InChIKey
JOYSTGRIDZTHNY-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCCCC2)C1
Aliases
BDBM50269908 (preferred) 1-[1-cyclohexyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (source_name) BDBM50269908 (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:BDBM50269908 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269908 Open - 10.1021/acs.jmedchem.7b00796 PMID: 28892380
PubChem CID121373769 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCCCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050524/BDB050524.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050524/BDB050524.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050524/BDB050524.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050524/BDB050524.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050524/BDB050524.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50269908 IC50 45 nM High DOI: 10.1021/acs.jmedchem.7b00796
PMID: 28892380 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50269908 IC50 3.1 nM Very high DOI: 10.1021/acs.jmedchem.7b00796
PMID: 28892380 		1