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US10617680, Example 28

E3L018227
Internal ID: BDB018227
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018227/BDB018227.sdf
Basic Properties
Compound ID
E3L018227
Internal ID
BDB018227
Molecular formula
C18H19N3O2
Molecular weight
309.369000
Exact mass
309.147727
XLogP
2.8667
TPSA
49.0500
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
PMARLAYNALEWCD-UHFFFAOYSA-N
SMILES
COc1cccc(C(C)n2cc(-c3ccc(=O)n(C)c3)cn2)c1
Aliases
BDBM437294 (preferred) US10617680, Example 28 (source_name) BDBM437294 (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:BDBM437294 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437294 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355401 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(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/BDB018227/BDB018227.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018227/BDB018227.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018227/BDB018227.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018227/BDB018227.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018227/BDB018227.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437294 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437294 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1