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US10617680, Example 286

E3L018485
Internal ID: BDB018485
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018485/BDB018485.sdf
Basic Properties
Compound ID
E3L018485
Internal ID
BDB018485
Molecular formula
C22H18ClN3O3S
Molecular weight
439.924000
Exact mass
439.075740
XLogP
3.9619
TPSA
73.9600
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 < 500.00000000 nM
3 activity record(s) imported
InChIKey
GNWGEXFCZAIQLR-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cnn(-c3ccccc3S(C)(=O)=O)c2)c(-c2ccc(Cl)cc2)cc1=O
Aliases
BDBM437552 (preferred) US10617680, Example 286 (source_name) BDBM437552 (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:BDBM437552 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437552 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355515 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cnn(-c3ccccc3S(C)(=O)=O)c2)c(-c2ccc(Cl)cc2)cc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018485/BDB018485.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018485/BDB018485.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018485/BDB018485.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018485/BDB018485.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018485/BDB018485.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437552 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 2 source records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437552 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1