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US10617680, Example 232

E3L018431
Internal ID: BDB018431
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018431/BDB018431.sdf
Basic Properties
Compound ID
E3L018431
Internal ID
BDB018431
Molecular formula
C25H24N4O4
Molecular weight
444.491000
Exact mass
444.179755
XLogP
4.0330
TPSA
99.2400
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
ZNCTUGQBNUWIGO-UHFFFAOYSA-N
SMILES
CC(C)COc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C(=O)O)c2)cn1
Aliases
BDBM437498 (preferred) US10617680, Example 232 (source_name) BDBM437498 (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:BDBM437498 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437498 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355387 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)COc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C(=O)O)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018431/BDB018431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018431/BDB018431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018431/BDB018431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018431/BDB018431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018431/BDB018431.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437498 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437498 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1