< Back to small molecule database

US10899769, Example 102

E3L020555
Internal ID: BDB020555
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020555/BDB020555.sdf
Basic Properties
Compound ID
E3L020555
Internal ID
BDB020555
Molecular formula
C25H24FN5O2S
Molecular weight
477.565000
Exact mass
477.163474
XLogP
4.5353
TPSA
73.1400
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 21309.00000000 nM
1 activity record(s) imported
InChIKey
KGSXJMNCNVAOOU-UHFFFAOYSA-N
SMILES
Cc1ncc(-c2ccc3c(-c4nc(C5CCOCC5)n5c4CN(C)C(=O)C5)c(F)ccc3n2)s1
Aliases
BDBM480623 (preferred) US10899769, Example 102 (source_name) BDBM480623 (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:BDBM480623 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480623 Open - 10.7270/Q2H41VJJ
PubChem CID139570833 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncc(-c2ccc3c(-c4nc(C5CCOCC5)n5c4CN(C)C(=O)C5)c(F)ccc3n2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020555/BDB020555.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020555/BDB020555.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020555/BDB020555.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020555/BDB020555.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020555/BDB020555.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480623 IC50 21309 nM Low DOI: 10.7270/Q2H41VJJ 1