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BDBM50011704

E3L043692
Internal ID: BDB043692
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043692/BDB043692.sdf
Basic Properties
Compound ID
E3L043692
Internal ID
BDB043692
Molecular formula
C36H54N6O6
Molecular weight
666.864000
Exact mass
666.410483
XLogP
3.6460
TPSA
165.7500
HBA / HBD
7 / 5
Rotatable bonds
13
Heavy atoms / rings
48 / 4
Activity summary
IC50 unknown 1.30000000 nM
2 activity record(s) imported
InChIKey
RPMSJAUJPZIRMH-IIZANFQQSA-N
SMILES
CN1C(=O)[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)CC1(C)C
Aliases
BDBM50011704 (preferred) BDBM50011704 (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:BDBM50011704 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50011704 Open - 10.1021/jm00107a004 PMID: 2002469
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)[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)CC1(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043692/BDB043692.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043692/BDB043692.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043692/BDB043692.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043692/BDB043692.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043692/BDB043692.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50011704 IC50 1.3 nM Very high DOI: 10.1021/jm00107a004
PMID: 2002469 		2 source records