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BDBM50022650

E3L044234
Internal ID: BDB044234
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044234/BDB044234.sdf
Basic Properties
Compound ID
E3L044234
Internal ID
BDB044234
Molecular formula
C34H52N6O6
Molecular weight
640.826000
Exact mass
640.394833
XLogP
2.3132
TPSA
168.9100
HBA / HBD
7 / 6
Rotatable bonds
15
Heavy atoms / rings
46 / 4
Activity summary
IC50 unknown 0.35000000 nM
2 activity record(s) imported
InChIKey
BKRGZLNTVJYOPW-STVCLKQXSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
Aliases
BDBM50022650 (preferred) BDBM50022650 (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:BDBM50022650 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022650 Open - 10.1021/jm00120a006 PMID: 3143010
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044234/BDB044234.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044234/BDB044234.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044234/BDB044234.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044234/BDB044234.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044234/BDB044234.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022650 IC50 0.35 nM Very high DOI: 10.1021/jm00120a006
PMID: 3143010 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022650 IC50 0.89 nM Very high DOI: 10.1021/jm00120a006
PMID: 3143010 		1