< Back to small molecule database

US10899769, Example 99

E3L020552
Internal ID: BDB020552
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020552/BDB020552.sdf
Basic Properties
Compound ID
E3L020552
Internal ID
BDB020552
Molecular formula
C26H30N4O3
Molecular weight
446.551000
Exact mass
446.231791
XLogP
3.8583
TPSA
69.4800
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 18092.00000000 nM
1 activity record(s) imported
InChIKey
GHYQPFVMHNTWIO-UHFFFAOYSA-N
SMILES
CN1Cc2c(-c3cccc4cc(C5CCOCC5)ncc34)nc(C3CCOCC3)n2CC1=O
Aliases
BDBM480620 (preferred) US10899769, Example 99 (source_name) BDBM480620 (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:BDBM480620 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480620 Open - 10.7270/Q2H41VJJ
PubChem CID139558249 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1Cc2c(-c3cccc4cc(C5CCOCC5)ncc34)nc(C3CCOCC3)n2CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020552/BDB020552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020552/BDB020552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020552/BDB020552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020552/BDB020552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020552/BDB020552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480620 IC50 18092 nM Low DOI: 10.7270/Q2H41VJJ 1