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Azd-5153

E3L050188
Internal ID: BDB050188
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB050188/BDB050188.sdf
Basic Properties
Compound ID
E3L050188
Internal ID
BDB050188
Molecular formula
C25H33N7O3
Molecular weight
479.585000
Exact mass
479.264488
XLogP
2.0582
TPSA
88.3300
HBA / HBD
8 / 0
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 6310.00000000 nM
2 activity record(s) imported
InChIKey
RSMYFSPOTCDHHJ-GOSISDBHSA-N
SMILES
COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12
Aliases
BDBM50260093 (preferred) Azd-5153 (source_name) BDBM50260093 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50260093 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50260093 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50260093 Open - 10.1021/acs.jmedchem.6b00070 PMID: 27528113
PubChem CID118693659 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050188/BDB050188.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050188/BDB050188.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050188/BDB050188.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050188/BDB050188.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050188/BDB050188.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50260093 Ki 6310 nM Low DOI: 10.1021/acs.jmedchem.6b00070
PMID: 27528113 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50260093 Ki >10000 nM Low DOI: 10.1021/acs.jmedchem.6b00070
PMID: 27528113 		1