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BDBM748980

E3L038950
Internal ID: BDB038950
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB038950/BDB038950.sdf
Basic Properties
Compound ID
E3L038950
Internal ID
BDB038950
Molecular formula
C27H32N4O4
Molecular weight
476.577000
Exact mass
476.242356
XLogP
4.6530
TPSA
87.9000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
OVOWFZWWMSTOMF-SFHVURJKSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(N4CCCCC4)n3[C@@H](C)Cc3cccc(C(=O)O)c3)c2C1
Aliases
BDBM748980 (preferred) 3-[(2R)-2-[8-(methoxycarbonyl)-2-(piperidin-1-yl)-3H,6H,7H,8H,9H-imidazo[4,5-h]isoquinolin-3-yl]propyl]benzoic acid (source_name) BDBM748980 (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:BDBM748980 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748980 Open - 10.7270/Q25D8XFB
PubChem CID164806986 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(N4CCCCC4)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/BDB038950/BDB038950.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038950/BDB038950.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038950/BDB038950.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038950/BDB038950.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038950/BDB038950.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM748980 IC50 5.5 nM Very high DOI: 10.7270/Q25D8XFB 1