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BDBM50537302

E3L059806
Internal ID: BDB059806
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059806/BDB059806.sdf
Basic Properties
Compound ID
E3L059806
Internal ID
BDB059806
Molecular formula
C28H21N7O2
Molecular weight
487.523000
Exact mass
487.175673
XLogP
4.4574
TPSA
124.4800
HBA / HBD
8 / 3
Rotatable bonds
4
Heavy atoms / rings
37 / 7
Activity summary
IC50 unknown 276000.00000000 nM
1 activity record(s) imported
InChIKey
LAKIFSXWKDYGDL-NDEPHWFRSA-N
SMILES
COc1ccc([C@@]2(c3nc(N)[nH]c3-c3ccc(O)cc3)N=C3N=CC=C4c5ccccc5N=C2N43)cc1
Aliases
BDBM50537302 (preferred) 4-[2-amino-5-[(10S)-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-yl]-1H-imidazol-4-yl]phenol (source_name) BDBM50537302 (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:BDBM50537302 medium
; target=Hypoxia-inducible factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50537302 Open - 10.1016/j.bmc.2019.01.042 PMID: 30819620
PubChem CID132535211 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc([C@@]2(c3nc(N)[nH]c3-c3ccc(O)cc3)N=C3N=CC=C4c5ccccc5N=C2N43)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059806/BDB059806.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059806/BDB059806.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059806/BDB059806.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059806/BDB059806.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059806/BDB059806.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Hypoxia-inducible factor 1-alpha
Q09472
E3 ligase component 		BindingDB:BDBM50537302 IC50 276000 nM Low DOI: 10.1016/j.bmc.2019.01.042
PMID: 30819620 		1