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US10617680, Example 285

E3L018484
Internal ID: BDB018484
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018484/BDB018484.sdf
Basic Properties
Compound ID
E3L018484
Internal ID
BDB018484
Molecular formula
C22H20N4O4S
Molecular weight
436.493000
Exact mass
436.120526
XLogP
2.7121
TPSA
96.0800
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
UAOPMVAGQYMBNI-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3S(C)(=O)=O)c2)cn1
Aliases
BDBM437551 (preferred) US10617680, Example 285 (source_name) BDBM437551 (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:BDBM437551 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437551 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355346 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(-c3ccccc3S(C)(=O)=O)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018484/BDB018484.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018484/BDB018484.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018484/BDB018484.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018484/BDB018484.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018484/BDB018484.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437551 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437551 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1