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BDBM50046773

E3L044873
Internal ID: BDB044873
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044873/BDB044873.sdf
Basic Properties
Compound ID
E3L044873
Internal ID
BDB044873
Molecular formula
C35H53N7O7
Molecular weight
683.851000
Exact mass
683.400647
XLogP
1.9573
TPSA
201.0000
HBA / HBD
9 / 6
Rotatable bonds
17
Heavy atoms / rings
49 / 4
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
IEMSYEBYMKGXDX-NWBQTEKMSA-N
SMILES
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC(C)(C)N)OC1=O
Aliases
BDBM50046773 (preferred) BDBM50046773 (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:BDBM50046773 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50046773 Open - 10.1021/jm00056a005 PMID: 8474101
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC(C)(C)N)OC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044873/BDB044873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044873/BDB044873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044873/BDB044873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044873/BDB044873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044873/BDB044873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50046773 IC50 17 nM High DOI: 10.1021/jm00056a005
PMID: 8474101 		1