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US10899769, Example 38a

E3L020494
Internal ID: BDB020494
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020494/BDB020494.sdf
Basic Properties
Compound ID
E3L020494
Internal ID
BDB020494
Molecular formula
C27H29N5O2S
Molecular weight
487.629000
Exact mass
487.204196
XLogP
5.2656
TPSA
73.1400
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 1814.00000000 nM
1 activity record(s) imported
InChIKey
WVTUORYLIPBXSF-INIZCTEOSA-N
SMILES
Cc1ccc2cc(-c3cnc(C)s3)nc(-c3nc(C4CCOCC4)n4c3CN(C)C(=O)[C@@H]4C)c2c1
Aliases
BDBM480554 (preferred) US10899769, Example 38a (source_name) BDBM480554 (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:BDBM480554 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480554 Open - 10.7270/Q2H41VJJ
PubChem CID166596470 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2cc(-c3cnc(C)s3)nc(-c3nc(C4CCOCC4)n4c3CN(C)C(=O)[C@@H]4C)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020494/BDB020494.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020494/BDB020494.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020494/BDB020494.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020494/BDB020494.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020494/BDB020494.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480554 IC50 1814 nM Low DOI: 10.7270/Q2H41VJJ 1