< Back to small molecule database

US10617680, Example 71

E3L018270
Internal ID: BDB018270
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018270/BDB018270.sdf
Basic Properties
Compound ID
E3L018270
Internal ID
BDB018270
Molecular formula
C20H21N3O4
Molecular weight
367.405000
Exact mass
367.153206
XLogP
2.4824
TPSA
75.3500
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
WHGVVZMIIFKGKO-UHFFFAOYSA-N
SMILES
CCOc1cc(=O)n(C)cc1-c1cnn(Cc2cccc(C(=O)OC)c2)c1
Aliases
BDBM437337 (preferred) US10617680, Example 71 (source_name) BDBM437337 (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:BDBM437337 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437337 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355223 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(=O)n(C)cc1-c1cnn(Cc2cccc(C(=O)OC)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018270/BDB018270.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018270/BDB018270.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018270/BDB018270.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018270/BDB018270.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018270/BDB018270.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437337 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437337 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1