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US10206931, Example 5

E3L016130
Internal ID: BDB016130
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016130/BDB016130.sdf
Basic Properties
Compound ID
E3L016130
Internal ID
BDB016130
Molecular formula
C19H20N2O3S
Molecular weight
356.447000
Exact mass
356.119463
XLogP
3.4031
TPSA
75.2700
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 213.00000000 nM
1 activity record(s) imported
InChIKey
AIDNGMIZDHIEQT-OCHBPSSRSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(/C=C/c3ccccc3S(C)(=O)=O)c2N1
Aliases
BDBM348945 (preferred) US10206931, Example 5 (source_name) BDBM348945 (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:BDBM348945 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM348945 Open - 10.7270/Q2GM89FR
PubChem CID121277999 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=C/c3ccccc3S(C)(=O)=O)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016130/BDB016130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016130/BDB016130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016130/BDB016130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016130/BDB016130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016130/BDB016130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM348945 IC50 213 nM Moderate DOI: 10.7270/Q2GM89FR 1