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BDBM50025944

E3L044553
Internal ID: BDB044553
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044553/BDB044553.sdf
Basic Properties
Compound ID
E3L044553
Internal ID
BDB044553
Molecular formula
C40H49N7O7
Molecular weight
739.874000
Exact mass
739.369347
XLogP
1.7382
TPSA
217.6300
HBA / HBD
8 / 7
Rotatable bonds
21
Heavy atoms / rings
54 / 4
Activity summary
Ki unknown 580.00000000 nM
3 activity record(s) imported
InChIKey
GPRUYLDATGQOHQ-ZZTWKDBPSA-N
SMILES
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Aliases
BDBM50025944 (preferred) BDBM50025944 (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:BDBM50025944 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50025944 Open - 10.1021/jm00150a007 PMID: 3906131
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044553/BDB044553.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044553/BDB044553.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044553/BDB044553.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044553/BDB044553.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044553/BDB044553.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50025944 IC50 >1000 nM Moderate DOI: 10.1021/jm00150a007
PMID: 3906131 		2 source records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50025944 Ki 580 nM Moderate DOI: 10.1021/jm00150a007
PMID: 3906131 		1