< Back to small molecule database

US11058688, Example 114

E3L021081
Internal ID: BDB021081
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB021081/BDB021081.sdf
Basic Properties
Compound ID
E3L021081
Internal ID
BDB021081
Molecular formula
C25H27N5O
Molecular weight
413.525000
Exact mass
413.221560
XLogP
4.2689
TPSA
54.2600
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 615.00000000 nM
1 activity record(s) imported
InChIKey
VVZRMVWLUGHSAR-UHFFFAOYSA-N
SMILES
CC(=O)N1CCn2c(C3CC3)nc(N3CCCc4cc(-c5ccncc5)ccc43)c2C1
Aliases
BDBM511415 (preferred) US11058688, Example 114 (source_name) BDBM511415 (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:BDBM511415 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511415 Open - 10.7270/Q2CC13VN
PubChem CID139530475 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCn2c(C3CC3)nc(N3CCCc4cc(-c5ccncc5)ccc43)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021081/BDB021081.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021081/BDB021081.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021081/BDB021081.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021081/BDB021081.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021081/BDB021081.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM511415 IC50 615 nM Moderate DOI: 10.7270/Q2CC13VN 1