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BDBM749270

E3L039240
Internal ID: BDB039240
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039240/BDB039240.sdf
Basic Properties
Compound ID
E3L039240
Internal ID
BDB039240
Molecular formula
C27H33N5O3
Molecular weight
475.593000
Exact mass
475.258340
XLogP
3.6330
TPSA
70.9100
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
ABXCWUGNHUUUOA-IBGZPJMESA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(N4CCN(C(C)=O)CC4)n3[C@@H](C)Cc3ccccc3)c2C1
Aliases
BDBM749270 (preferred) methyl 2-(4-acetylpiperazin-1-yl)-3-[(2S)-1-phenylpropan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (source_name) BDBM749270 (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:BDBM749270 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749270 Open - 10.7270/Q25D8XFB
PubChem CID155133068 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(N4CCN(C(C)=O)CC4)n3[C@@H](C)Cc3ccccc3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039240/BDB039240.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039240/BDB039240.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039240/BDB039240.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039240/BDB039240.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039240/BDB039240.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749270 IC50 550 nM Moderate DOI: 10.7270/Q25D8XFB 1