< Back to small molecule database

BDBM749169

E3L039139
Internal ID: BDB039139
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039139/BDB039139.sdf
Basic Properties
Compound ID
E3L039139
Internal ID
BDB039139
Molecular formula
C26H30N4O4
Molecular weight
462.550000
Exact mass
462.226705
XLogP
3.8754
TPSA
87.9000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
VCTUHVHQQQLJSS-PXNSSMCTSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(N4CC[C@H](C(=O)O)C4)n3[C@@H](C)Cc3ccccc3)c2C1
Aliases
BDBM749169 (preferred) (3S)-1-[8-methoxycarbonyl-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]pyrrolidine-3-carboxylic acid (source_name) BDBM749169 (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:BDBM749169 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749169 Open - 10.7270/Q25D8XFB
PubChem CID164806846 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(N4CC[C@H](C(=O)O)C4)n3[C@@H](C)Cc3ccccc3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039139/BDB039139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039139/BDB039139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039139/BDB039139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039139/BDB039139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039139/BDB039139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749169 IC50 55 nM High DOI: 10.7270/Q25D8XFB 1