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US10617680, Example 20

E3L018219
Internal ID: BDB018219
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018219/BDB018219.sdf
Basic Properties
Compound ID
E3L018219
Internal ID
BDB018219
Molecular formula
C18H19N3O
Molecular weight
293.370000
Exact mass
293.152812
XLogP
3.1665
TPSA
39.8200
HBA / HBD
2 / 0
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
QQSTVVQLJVJIRP-UHFFFAOYSA-N
SMILES
Cc1cccc(C(C)n2cc(-c3ccc(=O)n(C)c3)cn2)c1
Aliases
BDBM437286 (preferred) US10617680, Example 20 (source_name) BDBM437286 (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:BDBM437286 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437286 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355547 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C(C)n2cc(-c3ccc(=O)n(C)c3)cn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018219/BDB018219.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018219/BDB018219.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018219/BDB018219.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018219/BDB018219.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018219/BDB018219.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437286 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437286 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1