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BDBM50286424

E3L050996
Internal ID: BDB050996
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB050996/BDB050996.sdf
Basic Properties
Compound ID
E3L050996
Internal ID
BDB050996
Molecular formula
C27H27F3N4O5
Molecular weight
544.530000
Exact mass
544.193355
XLogP
3.9279
TPSA
108.0500
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 32.00000000 nM
4 activity record(s) imported
InChIKey
SGNUOADKIKQBIW-ATIYNZHBSA-N
SMILES
CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccccc2)[C@H](C2CC2)C(F)(F)F)C1=O
Aliases
BDBM50286424 (preferred) BDBM50286424 (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:BDBM50286424 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50286424 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50286424 Open - 10.1021/acsmedchemlett.7b00395 PMID: 29348807
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccccc2)[C@H](C2CC2)C(F)(F)F)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050996/BDB050996.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050996/BDB050996.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050996/BDB050996.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050996/BDB050996.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050996/BDB050996.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50286424 IC50 32 nM High DOI: 10.1021/acsmedchemlett.7b00395
PMID: 29348807 		1
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50286424 IC50 45 nM High DOI: 10.1021/acsmedchemlett.7b00395
PMID: 29348807 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50286424 IC50 45 nM High DOI: 10.1021/acsmedchemlett.7b00395
PMID: 29348807 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50286424 IC50 32 nM High DOI: 10.1021/acsmedchemlett.7b00395
PMID: 29348807 		1