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BDBM749129

E3L039099
Internal ID: BDB039099
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039099/BDB039099.sdf
Basic Properties
Compound ID
E3L039099
Internal ID
BDB039099
Molecular formula
C26H30N4O5
Molecular weight
478.549000
Exact mass
478.221620
XLogP
3.4993
TPSA
97.1300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
GECMCDPUAMUQDU-KRWDZBQOSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(N4CCOCC4)n3[C@@H](C)Cc3cccc(C(=O)O)c3)c2C1
Aliases
BDBM749129 (preferred) 3-[(2S)-2-(8-methoxycarbonyl-2-morpholin-4-yl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)propyl]benzoic acid (source_name) BDBM749129 (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:BDBM749129 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749129 Open - 10.7270/Q25D8XFB
PubChem CID164806769 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(N4CCOCC4)n3[C@@H](C)Cc3cccc(C(=O)O)c3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039099/BDB039099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039099/BDB039099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039099/BDB039099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039099/BDB039099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039099/BDB039099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749129 IC50 55 nM High DOI: 10.7270/Q25D8XFB 1