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BDBM748986

E3L038956
Internal ID: BDB038956
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB038956/BDB038956.sdf
Basic Properties
Compound ID
E3L038956
Internal ID
BDB038956
Molecular formula
C28H39N3O4
Molecular weight
481.637000
Exact mass
481.294057
XLogP
6.0506
TPSA
84.6600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
OPZZKIHAIJXJAP-HURFNXGFSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3[C@@H](C)CC3CCCC[C@@H]3C(=O)O)c2C1
Aliases
BDBM748986 (preferred) (1S)-2-[(2S)-2-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)propyl]cyclohexane-1-carboxylic acid (source_name) BDBM748986 (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:BDBM748986 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748986 Open - 10.7270/Q25D8XFB
PubChem CID164806889 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3[C@@H](C)CC3CCCC[C@@H]3C(=O)O)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038956/BDB038956.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038956/BDB038956.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038956/BDB038956.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038956/BDB038956.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038956/BDB038956.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM748986 IC50 5.5 nM Very high DOI: 10.7270/Q25D8XFB 1