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BDBM748971

E3L038941
Internal ID: BDB038941
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB038941/BDB038941.sdf
Basic Properties
Compound ID
E3L038941
Internal ID
BDB038941
Molecular formula
C27H30F2N4O4
Molecular weight
512.557000
Exact mass
512.223512
XLogP
4.8148
TPSA
87.9000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
XBQBRPYQETXNEP-QGZVFWFLSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(N4CCC(C(=O)O)CC4)n3[C@H](C)C(F)(F)c3ccccc3)c2C1
Aliases
BDBM748971 (preferred) 1-[3-[(2S)-1,1-difluoro-1-phenylpropan-2-yl]-8-(methoxycarbonyl)-3H,6H,7H,8H, 9H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-4-carboxylic acid (source_name) BDBM748971 (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:BDBM748971 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748971 Open - 10.7270/Q25D8XFB
PubChem CID164806836 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(N4CCC(C(=O)O)CC4)n3[C@H](C)C(F)(F)c3ccccc3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038941/BDB038941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038941/BDB038941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038941/BDB038941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038941/BDB038941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038941/BDB038941.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM748971 IC50 5.5 nM Very high DOI: 10.7270/Q25D8XFB 1