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BDBM50011700

E3L043689
Internal ID: BDB043689
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043689/BDB043689.sdf
Basic Properties
Compound ID
E3L043689
Internal ID
BDB043689
Molecular formula
C37H54N6O8
Molecular weight
710.873000
Exact mass
710.400313
XLogP
2.7991
TPSA
192.0500
HBA / HBD
9 / 5
Rotatable bonds
15
Heavy atoms / rings
51 / 4
Activity summary
IC50 unknown 155.00000000 nM
2 activity record(s) imported
InChIKey
HGHJCVYAXOEPSB-JNRWAQIZSA-N
SMILES
CC(=O)OC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
Aliases
BDBM50011700 (preferred) BDBM50011700 (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:BDBM50011700 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50011700 Open - 10.1021/jm00107a004 PMID: 2002469
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)OC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043689/BDB043689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043689/BDB043689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043689/BDB043689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043689/BDB043689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043689/BDB043689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50011700 IC50 155 nM Moderate DOI: 10.1021/jm00107a004
PMID: 2002469 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50011700 IC50 157 nM Moderate DOI: 10.1021/jm00107a004
PMID: 2002469 		1