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BDBM50092312

E3L045565
Internal ID: BDB045565
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045565/BDB045565.sdf
Basic Properties
Compound ID
E3L045565
Internal ID
BDB045565
Molecular formula
C25H22ClN5O2S
Molecular weight
492.004000
Exact mass
491.118274
XLogP
5.5340
TPSA
92.4000
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 33000.00000000 nM
1 activity record(s) imported
InChIKey
GNMUEVRJHCWKTO-FQEVSTJZSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2
Aliases
BDBM50092312 (preferred) (6S)-4-(4-Chlorophenyl)-N-(4-hydroxyphenyl)-2,3,9-trimethyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-6-acetamide (source_name) BDBM50092312 (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:BDBM50092312 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50092312 Open - 10.1021/acs.jmedchem.9b01784 PMID: 32208600
PubChem CID9936746 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045565/BDB045565.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045565/BDB045565.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045565/BDB045565.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045565/BDB045565.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045565/BDB045565.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50092312 IC50 >33000 nM Low DOI: 10.1021/acs.jmedchem.9b01784
PMID: 32208600 		1