< Back to small molecule database

US10617680, Example 4

E3L018203
Internal ID: BDB018203
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018203/BDB018203.sdf
Basic Properties
Compound ID
E3L018203
Internal ID
BDB018203
Molecular formula
C17H14N4O
Molecular weight
290.326000
Exact mass
290.116761
XLogP
2.1688
TPSA
63.6100
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 2750.00000000 nM
2 activity record(s) imported
InChIKey
ANRUXZIMGMJPDS-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cnn(Cc3cccc(C#N)c3)c2)ccc1=O
Aliases
BDBM437270 (preferred) US10617680, Example 4 (source_name) BDBM437270 (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:BDBM437270 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437270 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355157 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cnn(Cc3cccc(C#N)c3)c2)ccc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018203/BDB018203.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018203/BDB018203.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018203/BDB018203.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018203/BDB018203.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018203/BDB018203.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437270 IC50 2750 nM Low DOI: 10.7270/Q27S7RT7 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437270 IC50 2750 nM Low DOI: 10.7270/Q2Z03C91 1