< Back to small molecule database

US10202360, Example 322

E3L015773
Internal ID: BDB015773
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB015773/BDB015773.sdf
Basic Properties
Compound ID
E3L015773
Internal ID
BDB015773
Molecular formula
C26H23N5O2
Molecular weight
437.503000
Exact mass
437.185175
XLogP
4.9878
TPSA
92.8300
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
MITGJTFIHDSKRV-SFHVURJKSA-N
SMILES
Cc1cccc(C#N)c1Oc1nc(N[C@@H](C)c2ccccc2)cc(-c2ccc(=O)n(C)c2)n1
Aliases
BDBM345777 (preferred) US10202360, Example 322 (source_name) BDBM345777 (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:BDBM345777 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345777 Open - 10.7270/Q2R213HG
PubChem CID132033612 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C#N)c1Oc1nc(N[C@@H](C)c2ccccc2)cc(-c2ccc(=O)n(C)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015773/BDB015773.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015773/BDB015773.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015773/BDB015773.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015773/BDB015773.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015773/BDB015773.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM345777 IC50 <500 nM Uncertain DOI: 10.7270/Q2R213HG 1