< Back to small molecule database

US10617680, Example 383

E3L018582
Internal ID: BDB018582
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018582/BDB018582.sdf
Basic Properties
Compound ID
E3L018582
Internal ID
BDB018582
Molecular formula
C25H21N5O2
Molecular weight
423.476000
Exact mass
423.169525
XLogP
4.0577
TPSA
85.7300
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
NMMUVOFNAMMIPQ-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(C4CC4)c3C#N)c2)cn1
Aliases
BDBM437649 (preferred) US10617680, Example 383 (source_name) BDBM437649 (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:BDBM437649 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437649 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355459 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(C4CC4)c3C#N)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018582/BDB018582.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018582/BDB018582.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018582/BDB018582.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018582/BDB018582.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018582/BDB018582.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437649 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437649 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1