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BDBM50632831

E3L064438
Internal ID: BDB064438
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB064438/BDB064438.sdf
Basic Properties
Compound ID
E3L064438
Internal ID
BDB064438
Molecular formula
C18H21ClN4O3
Molecular weight
376.844000
Exact mass
376.130218
XLogP
2.4730
TPSA
89.8700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 74250.00000000 nM
2 activity record(s) imported
InChIKey
IOHJEWFKBRNJIO-UHFFFAOYSA-N
SMILES
CCc1cc2c(cc1Cl)nc1c(=O)[nH]c(=O)nc-1n2CCOCC(C)C
Aliases
BDBM50632831 (preferred) 7-Chloro-8-ethyl-10-(2-isobutoxyethyl)benzo[g]pteridine-2,4(3H,10H)-dione (source_name) BDBM50632831 (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:BDBM50632831 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50632831 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50632831 Open - 10.1021/acs.jmedchem.3c00039 PMID: 37027002
PubChem CID166558326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2c(cc1Cl)nc1c(=O)[nH]c(=O)nc-1n2CCOCC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064438/BDB064438.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064438/BDB064438.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064438/BDB064438.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064438/BDB064438.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064438/BDB064438.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50632831 IC50 90410 nM Low DOI: 10.1021/acs.jmedchem.3c00039
PMID: 37027002 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50632831 IC50 74250 nM Low DOI: 10.1021/acs.jmedchem.3c00039
PMID: 37027002 		1