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BDBM50269853

E3L050517
Internal ID: BDB050517
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB050517/BDB050517.sdf
Basic Properties
Compound ID
E3L050517
Internal ID
BDB050517
Molecular formula
C25H30N6O2
Molecular weight
446.555000
Exact mass
446.243024
XLogP
3.2339
TPSA
68.4200
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
OTJPVMSGEHNVNV-NRFANRHFSA-N
SMILES
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1
Aliases
BDBM50269853 (preferred) 1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one (source_name) BDBM50269853 (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:BDBM50269853 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269853 Open - 10.1021/acs.jmedchem.7b00796 PMID: 28892380
PubChem CID121372939 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)ccc43)nn2[C@H]2CCOC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050517/BDB050517.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050517/BDB050517.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050517/BDB050517.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050517/BDB050517.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050517/BDB050517.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50269853 IC50 16 nM High DOI: 10.1021/acs.jmedchem.7b00796
PMID: 28892380 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50269853 IC50 320 nM Moderate DOI: 10.1021/acs.jmedchem.7b00796
PMID: 28892380 		1