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BDBM50269851

E3L050515
Internal ID: BDB050515
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB050515/BDB050515.sdf
Basic Properties
Compound ID
E3L050515
Internal ID
BDB050515
Molecular formula
C26H32N6O3
Molecular weight
476.581000
Exact mass
476.253589
XLogP
3.2425
TPSA
77.6500
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 4.70000000 nM
2 activity record(s) imported
InChIKey
CFPOFCVHWUBDFT-FQEVSTJZSA-N
SMILES
COc1cc2c(cc1-c1cnn(C)c1)CCCN2c1nn([C@H]2CCOC2)c2c1CN(C(C)=O)CC2
Aliases
BDBM50269851 (preferred) 1-[3-[7-methoxy-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) BDBM50269851 (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:BDBM50269851 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269851 Open - 10.1021/acs.jmedchem.7b00796 PMID: 28892380
PubChem CID121373072 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1-c1cnn(C)c1)CCCN2c1nn([C@H]2CCOC2)c2c1CN(C(C)=O)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050515/BDB050515.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050515/BDB050515.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050515/BDB050515.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050515/BDB050515.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050515/BDB050515.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50269851 IC50 4.7 nM Very high DOI: 10.1021/acs.jmedchem.7b00796
PMID: 28892380 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50269851 IC50 140 nM Moderate DOI: 10.1021/acs.jmedchem.7b00796
PMID: 28892380 		1