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BDBM749051

E3L039021
Internal ID: BDB039021
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039021/BDB039021.sdf
Basic Properties
Compound ID
E3L039021
Internal ID
BDB039021
Molecular formula
C27H29F2N3O4
Molecular weight
497.542000
Exact mass
497.212613
XLogP
5.3551
TPSA
84.6600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
NGJCRTXIFNTPAD-FQEVSTJZSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3C[C@H](C(=O)O)c3cccc(F)c3F)c2C1
Aliases
BDBM749051 (preferred) (2R)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(2,3-difluorophenyl)propanoic acid (source_name) BDBM749051 (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:BDBM749051 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749051 Open - 10.7270/Q25D8XFB
PubChem CID164806955 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)c3cccc(F)c3F)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039021/BDB039021.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039021/BDB039021.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039021/BDB039021.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039021/BDB039021.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039021/BDB039021.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749051 IC50 5.5 nM Very high DOI: 10.7270/Q25D8XFB 1