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BDBM50228789

E3L048966
Internal ID: BDB048966
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048966/BDB048966.sdf
Basic Properties
Compound ID
E3L048966
Internal ID
BDB048966
Molecular formula
C44H55N7O7
Molecular weight
793.966000
Exact mass
793.416297
XLogP
4.0266
TPSA
204.8200
HBA / HBD
8 / 6
Rotatable bonds
18
Heavy atoms / rings
58 / 5
Activity summary
IC50 unknown 870.00000000 nM
1 activity record(s) imported
InChIKey
TZVBFXSRCCPHBA-UYFSSDKWSA-N
SMILES
CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O
Aliases
BDBM50228789 (preferred) BDBM50228789 (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:BDBM50228789 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50228789 Open - 10.1021/jm00171a034 PMID: 2202829
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048966/BDB048966.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048966/BDB048966.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048966/BDB048966.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048966/BDB048966.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048966/BDB048966.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50228789 IC50 870 nM Moderate DOI: 10.1021/jm00171a034
PMID: 2202829 		1