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US10617680, Example 169

E3L018368
Internal ID: BDB018368
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018368/BDB018368.sdf
Basic Properties
Compound ID
E3L018368
Internal ID
BDB018368
Molecular formula
C18H17N3O3S
Molecular weight
355.419000
Exact mass
355.099062
XLogP
2.4738
TPSA
77.1200
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
SDSKDUYQDNVDAW-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cnn(Cc3ccccc3)c2)c(SCC(=O)O)cc1=O
Aliases
BDBM437435 (preferred) US10617680, Example 169 (source_name) BDBM437435 (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:BDBM437435 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437435 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355254 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cnn(Cc3ccccc3)c2)c(SCC(=O)O)cc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018368/BDB018368.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018368/BDB018368.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018368/BDB018368.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018368/BDB018368.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018368/BDB018368.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437435 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437435 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1