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BDBM749172

E3L039142
Internal ID: BDB039142
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039142/BDB039142.sdf
Basic Properties
Compound ID
E3L039142
Internal ID
BDB039142
Molecular formula
C25H27ClN4O4
Molecular weight
482.968000
Exact mass
482.172083
XLogP
4.6159
TPSA
97.5500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
BOCJTXWATDAYSN-IRXDYDNUSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc([C@H]4CCC[C@H](C(=O)O)C4)n3Cc3cccc(Cl)n3)c2C1
Aliases
BDBM749172 (preferred) trans-(1S,3S)-3-[3-[(6-chloro-2-pyridinyl)methyl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid (source_name) BDBM749172 (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:BDBM749172 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749172 Open - 10.7270/Q25D8XFB
PubChem CID164806815 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc([C@H]4CCC[C@H](C(=O)O)C4)n3Cc3cccc(Cl)n3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039142/BDB039142.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039142/BDB039142.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039142/BDB039142.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039142/BDB039142.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039142/BDB039142.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749172 IC50 55 nM High DOI: 10.7270/Q25D8XFB 1