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BDBM749228

E3L039198
Internal ID: BDB039198
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039198/BDB039198.sdf
Basic Properties
Compound ID
E3L039198
Internal ID
BDB039198
Molecular formula
C27H37N3O4
Molecular weight
467.610000
Exact mass
467.278407
XLogP
5.4896
TPSA
84.6600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
PFLKUGRNHIHAFC-JOCHJYFZSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3C[C@@H](C(=O)O)C3CCCCC3)c2C1
Aliases
BDBM749228 (preferred) (2S)-2-cyclohexyl-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)propanoic acid (source_name) BDBM749228 (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:BDBM749228 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749228 Open - 10.7270/Q25D8XFB
PubChem CID164806876 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3C[C@@H](C(=O)O)C3CCCCC3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039198/BDB039198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039198/BDB039198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039198/BDB039198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039198/BDB039198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039198/BDB039198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749228 IC50 55 nM High DOI: 10.7270/Q25D8XFB 1