< Back to small molecule database

BDBM50269852

E3L050516
Internal ID: BDB050516
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB050516/BDB050516.sdf
Basic Properties
Compound ID
E3L050516
Internal ID
BDB050516
Molecular formula
C26H32N6O2
Molecular weight
460.582000
Exact mass
460.258674
XLogP
3.5423
TPSA
68.4200
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 4.40000000 nM
2 activity record(s) imported
InChIKey
LNXHPKSRUBGMFK-NRFANRHFSA-N
SMILES
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C)cc43)nn2[C@H]2CCOC2)C1
Aliases
BDBM50269852 (preferred) 1-[3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (source_name) BDBM50269852 (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:BDBM50269852 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269852 Open - 10.1021/acs.jmedchem.7b00796 PMID: 28892380
PubChem CID121372914 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)cc43)nn2[C@H]2CCOC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050516/BDB050516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050516/BDB050516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050516/BDB050516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050516/BDB050516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050516/BDB050516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50269852 IC50 4.4 nM Very high DOI: 10.1021/acs.jmedchem.7b00796
PMID: 28892380 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50269852 IC50 120 nM Moderate DOI: 10.1021/acs.jmedchem.7b00796
PMID: 28892380 		1