< Back to small molecule database

US9890166, Example 39

E3L016809
Internal ID: BDB016809
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016809/BDB016809.sdf
Basic Properties
Compound ID
E3L016809
Internal ID
BDB016809
Molecular formula
C26H24ClN5O3
Molecular weight
489.963000
Exact mass
489.156767
XLogP
4.3839
TPSA
82.2500
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 910.00000000 nM
1 activity record(s) imported
InChIKey
FQEWVABJRCOJBI-JOCHJYFZSA-N
SMILES
CCn1c(-c2ccc(OC)nc2)nc2c1C(=O)N(c1cc(C)c(=O)n(C)c1)[C@@H]2c1ccc(Cl)cc1
Aliases
BDBM380653 (preferred) US9890166, Example 39 (source_name) BDBM380653 (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:BDBM380653 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380653 Open - 10.7270/Q2TM7DFQ
PubChem CID86567708 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(-c2ccc(OC)nc2)nc2c1C(=O)N(c1cc(C)c(=O)n(C)c1)[C@@H]2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016809/BDB016809.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016809/BDB016809.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016809/BDB016809.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016809/BDB016809.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016809/BDB016809.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380653 IC50 910 nM Moderate DOI: 10.7270/Q2TM7DFQ 1