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BDBM50434450

E3L056007
Internal ID: BDB056007
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB056007/BDB056007.sdf
Basic Properties
Compound ID
E3L056007
Internal ID
BDB056007
Molecular formula
C27H43ClN4O5
Molecular weight
539.117000
Exact mass
538.292198
XLogP
2.4331
TPSA
125.2000
HBA / HBD
7 / 3
Rotatable bonds
11
Heavy atoms / rings
37 / 2
Activity summary
IC50 unknown 1.80000000 nM
1 activity record(s) imported
InChIKey
YVMULRMGHZWOMN-VCOUNFBDSA-N
SMILES
COC(=O)C(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C
Aliases
BDBM50434450 (preferred) methyl 3-[[(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoyl]amino]-2,2-dimethylpropanoate (source_name) BDBM50434450 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50434450 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434450 Open - 10.1016/j.bmc.2013.03.022 PMID: 23598247
PubChem CID66645985 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056007/BDB056007.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056007/BDB056007.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056007/BDB056007.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056007/BDB056007.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056007/BDB056007.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50434450 IC50 1.8 nM Very high DOI: 10.1016/j.bmc.2013.03.022
PMID: 23598247 		1