< Back to small molecule database

BDBM749254

E3L039224
Internal ID: BDB039224
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039224/BDB039224.sdf
Basic Properties
Compound ID
E3L039224
Internal ID
BDB039224
Molecular formula
C27H30F2N4O4
Molecular weight
512.557000
Exact mass
512.223512
XLogP
4.5437
TPSA
87.9000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
OQZRDQBDFLRFNJ-MRXNPFEDSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(N4CCC(C(=O)O)CC4)n3[C@H](C)Cc3cc(F)cc(F)c3)c2C1
Aliases
BDBM749254 (preferred) 1-[3-[(2R)-1-(3,5-difluorophenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-4-carboxylic acid (source_name) BDBM749254 (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:BDBM749254 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749254 Open - 10.7270/Q25D8XFB
PubChem CID155133043 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(N4CCC(C(=O)O)CC4)n3[C@H](C)Cc3cc(F)cc(F)c3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039224/BDB039224.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039224/BDB039224.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039224/BDB039224.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039224/BDB039224.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039224/BDB039224.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749254 IC50 550 nM Moderate DOI: 10.7270/Q25D8XFB 1