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US10206931, Example 76

E3L016199
Internal ID: BDB016199
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016199/BDB016199.sdf
Basic Properties
Compound ID
E3L016199
Internal ID
BDB016199
Molecular formula
C20H21N3O4
Molecular weight
367.405000
Exact mass
367.153206
XLogP
2.8591
TPSA
88.6900
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 377.00000000 nM
1 activity record(s) imported
InChIKey
XOTBGZIBUCCIGI-GFCCVEGCSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(C(=O)Nc3cccc(OC4COC4)c3)c2N1
Aliases
BDBM349269 (preferred) US10206931, Example 76 (source_name) BDBM349269 (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:BDBM349269 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349269 Open - 10.7270/Q2GM89FR
PubChem CID121271749 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(C(=O)Nc3cccc(OC4COC4)c3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016199/BDB016199.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016199/BDB016199.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016199/BDB016199.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016199/BDB016199.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016199/BDB016199.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349269 IC50 377 nM Moderate DOI: 10.7270/Q2GM89FR 1