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BDBM50434422

E3L055979
Internal ID: BDB055979
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055979/BDB055979.sdf
Basic Properties
Compound ID
E3L055979
Internal ID
BDB055979
Molecular formula
C31H47ClN4O4
Molecular weight
575.194000
Exact mass
574.328584
XLogP
3.3176
TPSA
119.1300
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
HLAQKRNXANUYHB-SKSRINFESA-N
SMILES
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC12CC3CC(CC(O)(C3)C1)C2
Aliases
BDBM50434422 (preferred) (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-1-adamantyl)-2-propan-2-ylhexanamide (source_name) BDBM50434422 (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:BDBM50434422 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434422 Open - 10.1016/j.bmc.2013.03.022 PMID: 23598247
PubChem CID73350489 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC12CC3CC(CC(O)(C3)C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055979/BDB055979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055979/BDB055979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055979/BDB055979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055979/BDB055979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055979/BDB055979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50434422 IC50 2 nM Very high DOI: 10.1016/j.bmc.2013.03.022
PMID: 23598247 		1