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BDBM749003

E3L038973
Internal ID: BDB038973
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB038973/BDB038973.sdf
Basic Properties
Compound ID
E3L038973
Internal ID
BDB038973
Molecular formula
C27H30ClN3O4
Molecular weight
496.007000
Exact mass
495.192484
XLogP
5.7303
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
VSEJGWRGYIXJFM-HXUWFJFHSA-N
SMILES
COC(=O)N1CCc2c(Cl)cc3c(nc(C4CCCCC4)n3C[C@@H](C(=O)O)c3ccccc3)c2C1
Aliases
BDBM749003 (preferred) (2S)-3-(5-chloro-2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-phenylpropanoic acid (source_name) BDBM749003 (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:BDBM749003 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749003 Open - 10.7270/Q25D8XFB
PubChem CID164806793 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2c(Cl)cc3c(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/BDB038973/BDB038973.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038973/BDB038973.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038973/BDB038973.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038973/BDB038973.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038973/BDB038973.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749003 IC50 5.5 nM Very high DOI: 10.7270/Q25D8XFB 1