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US10617680, Example 266

E3L018465
Internal ID: BDB018465
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018465/BDB018465.sdf
Basic Properties
Compound ID
E3L018465
Internal ID
BDB018465
Molecular formula
C23H19N5O3
Molecular weight
413.437000
Exact mass
413.148789
XLogP
3.1889
TPSA
94.9600
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
XGYNOFHVRBISHM-UHFFFAOYSA-N
SMILES
COc1ccc(C#N)c(-n2cc(-c3cn(C)c(=O)cc3-c3ccnc(OC)c3)cn2)c1
Aliases
BDBM437532 (preferred) US10617680, Example 266 (source_name) BDBM437532 (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:BDBM437532 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437532 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355568 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C#N)c(-n2cc(-c3cn(C)c(=O)cc3-c3ccnc(OC)c3)cn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018465/BDB018465.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018465/BDB018465.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018465/BDB018465.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018465/BDB018465.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018465/BDB018465.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437532 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437532 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1