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BDBM50580964

E3L061345
Internal ID: BDB061345
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB061345/BDB061345.sdf
Basic Properties
Compound ID
E3L061345
Internal ID
BDB061345
Molecular formula
C25H26N4O6S
Molecular weight
510.572000
Exact mass
510.157306
XLogP
2.8195
TPSA
117.2800
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
ATLJVYAAMGQNOV-AVRWGWEMSA-N
SMILES
CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3sccc3OC[C@H]2C2CC2)C1=O
Aliases
BDBM50580964 (preferred) BDBM50580964 (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:BDBM50580964 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50580964 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50580964 Open - 10.1016/j.bmc.2021.116512 PMID: 34801827
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)N2Cc3sccc3OC[C@H]2C2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061345/BDB061345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061345/BDB061345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061345/BDB061345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061345/BDB061345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061345/BDB061345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50580964 IC50 12 nM High DOI: 10.1016/j.bmc.2021.116512
PMID: 34801827 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50580964 IC50 4 nM Very high DOI: 10.1016/j.bmc.2021.116512
PMID: 34801827 		1