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(4r)-1-Acetyl-4-Hydroxy-N-Methyl-L-Prolinamide

E3L056545
Internal ID: BDB056545
Activity data available Local docking-ready structure
Dock with P40337 Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB056545/BDB056545.sdf
Basic Properties
Compound ID
E3L056545
Internal ID
BDB056545
Molecular formula
C8H14N2O3
Molecular weight
186.211000
Exact mass
186.100442
XLogP
-1.2859
TPSA
69.6400
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
13 / 1
Activity summary
Kd unknown 4900000.00000000 nM
2 activity record(s) imported
InChIKey
XAZYBLFYZNUKHD-RQJHMYQMSA-N
SMILES
CNC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O
Aliases
BDBM50446134 (preferred) (4r)-1-Acetyl-4-Hydroxy-N-Methyl-L-Prolinamide (source_name) BDBM50446134 (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:BDBM50446134 medium
; target=von Hippel-Lindau disease tumor suppressor
Q15369 ELOC;TCEB1
Elongin-C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50446134 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446134 Open - 10.1021/ml400296c; 10.1016/j.bmcl.2014.03.095 PMID: 24436777; 24751445
PubChem CID10797632 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056545/BDB056545.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056545/BDB056545.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056545/BDB056545.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056545/BDB056545.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056545/BDB056545.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50446134 Kd 10000000 nM Low DOI: 10.1016/j.bmcl.2014.03.095
PMID: 24751445 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50446134 Kd 4900000 nM Low DOI: 10.1021/ml400296c
PMID: 24436777 		1