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BDBM749063

E3L039033
Internal ID: BDB039033
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039033/BDB039033.sdf
Basic Properties
Compound ID
E3L039033
Internal ID
BDB039033
Molecular formula
C29H27F2N3O4
Molecular weight
519.548000
Exact mass
519.196963
XLogP
5.5368
TPSA
84.6600
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
ANEMWOMJAYVUKR-KRWDZBQOSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(-c4cccc(CC(=O)O)c4)n3[C@@H](C)Cc3cc(F)cc(F)c3)c2C1
Aliases
BDBM749063 (preferred) 2-[3-[3-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]phenyl]acetic acid (source_name) BDBM749063 (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:BDBM749063 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749063 Open - 10.7270/Q25D8XFB
PubChem CID164806900 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(-c4cccc(CC(=O)O)c4)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/BDB039033/BDB039033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039033/BDB039033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039033/BDB039033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039033/BDB039033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039033/BDB039033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749063 IC50 5.5 nM Very high DOI: 10.7270/Q25D8XFB 1