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BDBM50459906

E3L056988
Internal ID: BDB056988
Activity data available Local docking-ready structure
Dock with P40337 Dock with Q15369 Dock with Q15370
Structure
/e3_file/ligand_db/generated/BDB056988/BDB056988.sdf
Basic Properties
Compound ID
E3L056988
Internal ID
BDB056988
Molecular formula
C52H72BrN9O9S
Molecular weight
1079.173000
Exact mass
1077.435708
XLogP
7.0272
TPSA
218.7000
HBA / HBD
15 / 5
Rotatable bonds
32
Heavy atoms / rings
72 / 6
Activity summary
IC50 unknown 16000.00000000 nM
3 activity record(s) imported
InChIKey
RMEVTEIDHGHTFH-AFCPVBLQSA-N
SMILES
CCC[C@H](NC(=O)COCCCOCCCCOCCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
Aliases
BDBM50459906 (preferred) BDBM50459906 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P40337 VHL
von Hippel-Lindau disease tumor suppressor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50459906 medium
; target=Hypoxia-inducible factor 1-alpha
Q15369 ELOC;TCEB1
Elongin-C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50459906 medium
; target=Hypoxia-inducible factor 1-alpha
Q15370 ELOB;TCEB2
Elongin-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50459906 medium
; target=Hypoxia-inducible factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459906 Open - 10.1021/acs.jmedchem.7b00635 PMID: 28692295
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H](NC(=O)COCCCOCCCCOCCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056988/BDB056988.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056988/BDB056988.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056988/BDB056988.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056988/BDB056988.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056988/BDB056988.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Hypoxia-inducible factor 1-alpha
Q15369
E3 ligase component 		BindingDB:BDBM50459906 IC50 16000 nM Low DOI: 10.1021/acs.jmedchem.7b00635
PMID: 28692295 		1
Hypoxia-inducible factor 1-alpha
Q15370
E3 ligase component 		BindingDB:BDBM50459906 IC50 16000 nM Low DOI: 10.1021/acs.jmedchem.7b00635
PMID: 28692295 		1
Hypoxia-inducible factor 1-alpha
P40337
E3 ligase component 		BindingDB:BDBM50459906 IC50 16000 nM Low DOI: 10.1021/acs.jmedchem.7b00635
PMID: 28692295 		1