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US10617680, Example 166

E3L018365
Internal ID: BDB018365
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018365/BDB018365.sdf
Basic Properties
Compound ID
E3L018365
Internal ID
BDB018365
Molecular formula
C19H19N3O4
Molecular weight
353.378000
Exact mass
353.137556
XLogP
2.1506
TPSA
86.3500
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
PTUAKYUPEGWKQA-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cnn(Cc3ccccc3)c2)c(OCCC(=O)O)cc1=O
Aliases
BDBM437432 (preferred) US10617680, Example 166 (source_name) BDBM437432 (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:BDBM437432 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437432 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355658 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cnn(Cc3ccccc3)c2)c(OCCC(=O)O)cc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018365/BDB018365.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018365/BDB018365.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018365/BDB018365.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018365/BDB018365.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018365/BDB018365.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437432 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437432 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1