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BDBM50387261

E3L054767
Internal ID: BDB054767
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054767/BDB054767.sdf
Basic Properties
Compound ID
E3L054767
Internal ID
BDB054767
Molecular formula
C27H44ClN5O5
Molecular weight
554.132000
Exact mass
553.303097
XLogP
1.7540
TPSA
151.2200
HBA / HBD
7 / 4
Rotatable bonds
12
Heavy atoms / rings
38 / 2
Activity summary
IC50 unknown 2.40000000 nM
1 activity record(s) imported
InChIKey
UZWXSJSYTVTQSU-VCOUNFBDSA-N
SMILES
COc1ccc(Cl)c(N2CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC2=O)c1
Aliases
BDBM50387261 (preferred) (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chloro-5-methoxyphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide (source_name) BDBM50387261 (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:BDBM50387261 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50387261 Open - 10.1016/j.bmcl.2012.05.092 PMID: 22726934
PubChem CID66645480 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cl)c(N2CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054767/BDB054767.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054767/BDB054767.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054767/BDB054767.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054767/BDB054767.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054767/BDB054767.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50387261 IC50 2.4 nM Very high DOI: 10.1016/j.bmcl.2012.05.092
PMID: 22726934 		1