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BDBM50537292

E3L059797
Internal ID: BDB059797
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059797/BDB059797.sdf
Basic Properties
Compound ID
E3L059797
Internal ID
BDB059797
Molecular formula
C135H205N35O43
Molecular weight
3006.327000
Exact mass
3004.493050
XLogP
-10.2049
TPSA
1268.6100
HBA / HBD
43 / 41
Rotatable bonds
95
Heavy atoms / rings
213 / 5
Activity summary
IC50 unknown 83000.00000000 nM
1 activity record(s) imported
InChIKey
BCCQTEQCTPPZMW-JEWOZGQDSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)NCC(N)=O)cc3OC(C)C)cc2OCC(C)C)cc1OCC(C)C
Aliases
BDBM50537292 (preferred) BDBM50537292 (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:BDBM50537292 medium
; target=Hypoxia-inducible factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50537292 Open - 10.1016/j.bmc.2019.01.042 PMID: 30819620
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)NCC(N)=O)cc3OC(C)C)cc2OCC(C)C)cc1OCC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059797/BDB059797.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059797/BDB059797.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059797/BDB059797.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059797/BDB059797.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059797/BDB059797.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Hypoxia-inducible factor 1-alpha
Q09472
E3 ligase component 		BindingDB:BDBM50537292 IC50 83000 nM Low DOI: 10.1016/j.bmc.2019.01.042
PMID: 30819620 		1