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BDBM50571540

E3L060912
Internal ID: BDB060912
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060912/BDB060912.sdf
Basic Properties
Compound ID
E3L060912
Internal ID
BDB060912
Molecular formula
C26H30N4O3
Molecular weight
446.551000
Exact mass
446.231791
XLogP
5.1449
TPSA
81.6600
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 7828.00000000 nM
1 activity record(s) imported
InChIKey
KLJMRILPGVDQRY-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1ccn2c(NCC(=O)OC(C)(C)C)c(CCc3ccccc3)nc2c1
Aliases
BDBM50571540 (preferred) Tert-butyl 2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-yl]amino]acetate (source_name) BDBM50571540 (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:BDBM50571540 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571540 Open - 10.1021/acs.jmedchem.0c02232 PMID: 33872011
PubChem CID146588960 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccn2c(NCC(=O)OC(C)(C)C)c(CCc3ccccc3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060912/BDB060912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060912/BDB060912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060912/BDB060912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060912/BDB060912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060912/BDB060912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50571540 IC50 7828 nM Low DOI: 10.1021/acs.jmedchem.0c02232
PMID: 33872011 		1