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BDBM749055

E3L039025
Internal ID: BDB039025
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039025/BDB039025.sdf
Basic Properties
Compound ID
E3L039025
Internal ID
BDB039025
Molecular formula
C27H32N8O2
Molecular weight
500.607000
Exact mass
500.264822
XLogP
4.1349
TPSA
105.0600
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
UJMBNMREMXWJAE-SFHVURJKSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(N4CCCCC4)n3[C@@H](C)Cc3cccc(-c4nnn[nH]4)c3)c2C1
Aliases
BDBM749055 (preferred) methyl 2-piperidin-1-yl-3-[(2S)-1-[3-(2H-tetrazol-5-yl)phenyl]propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (source_name) BDBM749055 (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:BDBM749055 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749055 Open - 10.7270/Q25D8XFB
PubChem CID164807031 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(-c4nnn[nH]4)c3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039025/BDB039025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039025/BDB039025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039025/BDB039025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039025/BDB039025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039025/BDB039025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749055 IC50 5.5 nM Very high DOI: 10.7270/Q25D8XFB 1