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BDBM50524838

E3L059150
Internal ID: BDB059150
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059150/BDB059150.sdf
Basic Properties
Compound ID
E3L059150
Internal ID
BDB059150
Molecular formula
C19H14N4O2
Molecular weight
330.347000
Exact mass
330.111676
XLogP
2.6810
TPSA
69.7800
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 75000.00000000 nM
2 activity record(s) imported
InChIKey
MDQMJPDAEWROBP-UHFFFAOYSA-N
SMILES
COc1ccc(C2(O)N=C3N=CC=C4c5ccccc5N=C2N43)cc1
Aliases
BDBM50524838 (preferred) 10-(4-Methoxyphenyl)-8,11,13,16-tetrazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,11,13-heptaen-10-ol (source_name) BDBM50524838 (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:BDBM50524838 medium
; target=Hypoxia-inducible factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50524838 Open - 10.1021/acs.jmedchem.8b01596; 10.1016/j.bmc.2019.01.042 PMID: 30682255; 30819620
PubChem CID122374679 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2(O)N=C3N=CC=C4c5ccccc5N=C2N43)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059150/BDB059150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059150/BDB059150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059150/BDB059150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059150/BDB059150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059150/BDB059150.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Hypoxia-inducible factor 1-alpha
Q09472
E3 ligase component 		BindingDB:BDBM50524838 IC50 75000 nM Low DOI: 10.1021/acs.jmedchem.8b01596
PMID: 30682255 		1
Hypoxia-inducible factor 1-alpha
Q09472
E3 ligase component 		BindingDB:BDBM50524838 IC50 75000 nM Low DOI: 10.1016/j.bmc.2019.01.042
PMID: 30819620 		1