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US10617680, Example 42

E3L018241
Internal ID: BDB018241
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018241/BDB018241.sdf
Basic Properties
Compound ID
E3L018241
Internal ID
BDB018241
Molecular formula
C18H20N4O
Molecular weight
308.385000
Exact mass
308.163711
XLogP
2.8998
TPSA
51.8500
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
GHWLJJPYHDRPCS-UHFFFAOYSA-N
SMILES
CNc1cc(=O)n(C)cc1-c1cnn(C(C)c2ccccc2)c1
Aliases
BDBM437308 (preferred) US10617680, Example 42 (source_name) BDBM437308 (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:BDBM437308 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437308 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355412 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1cc(=O)n(C)cc1-c1cnn(C(C)c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018241/BDB018241.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018241/BDB018241.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018241/BDB018241.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018241/BDB018241.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018241/BDB018241.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437308 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437308 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1