< Back to small molecule database

US9890166, Example 110

E3L016879
Internal ID: BDB016879
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016879/BDB016879.sdf
Basic Properties
Compound ID
E3L016879
Internal ID
BDB016879
Molecular formula
C22H22ClN7O
Molecular weight
435.919000
Exact mass
435.157436
XLogP
4.2302
TPSA
81.2100
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 35900.00000000 nM
1 activity record(s) imported
InChIKey
KJSPRHSFQGRYOT-LJQANCHMSA-N
SMILES
Cc1cc(N2C(=O)c3nc(C)n(C(C)C)c3[C@H]2c2ccc(Cl)cc2)nn2c(C)nnc12
Aliases
BDBM380723 (preferred) US9890166, Example 110 (source_name) BDBM380723 (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:BDBM380723 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380723 Open - 10.7270/Q2TM7DFQ
PubChem CID117723240 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3nc(C)n(C(C)C)c3[C@H]2c2ccc(Cl)cc2)nn2c(C)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016879/BDB016879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016879/BDB016879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016879/BDB016879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016879/BDB016879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016879/BDB016879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380723 IC50 35900 nM Low DOI: 10.7270/Q2TM7DFQ 1