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BDBM50579721

E3L061304
Internal ID: BDB061304
Activity data available Local docking-ready structure
Dock with P40337 Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB061304/BDB061304.sdf
Basic Properties
Compound ID
E3L061304
Internal ID
BDB061304
Molecular formula
C45H53N9O7S
Molecular weight
864.042000
Exact mass
863.378866
XLogP
4.9590
TPSA
204.0000
HBA / HBD
12 / 5
Rotatable bonds
14
Heavy atoms / rings
62 / 7
Activity summary
IC50 unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
PWCLOPMRUGHLET-SPVIJIGUSA-N
SMILES
COc1cc(N2CCC(OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
Aliases
BDBM50579721 (preferred) BDBM50579721 (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:BDBM50579721 medium
; target=von Hippel-Lindau disease tumor suppressor
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50579721 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579721 Open - 10.1021/acs.jmedchem.1c00103 PMID: 34279092
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CCC(OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061304/BDB061304.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061304/BDB061304.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061304/BDB061304.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061304/BDB061304.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061304/BDB061304.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50579721 IC50 60 nM High DOI: 10.1021/acs.jmedchem.1c00103
PMID: 34279092 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50579721 IC50 1400 nM Low DOI: 10.1021/acs.jmedchem.1c00103
PMID: 34279092 		1