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BDBM50008522

E3L043523
Internal ID: BDB043523
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043523/BDB043523.sdf
Basic Properties
Compound ID
E3L043523
Internal ID
BDB043523
Molecular formula
C35H54N6O8
Molecular weight
686.851000
Exact mass
686.400313
XLogP
-0.4269
TPSA
243.1500
HBA / HBD
10 / 10
Rotatable bonds
17
Heavy atoms / rings
49 / 4
Activity summary
IC50 unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
CUROVAUDQZGVJM-UVGOGCJSSA-N
SMILES
N[C@H]1CC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1
Aliases
BDBM50008522 (preferred) BDBM50008522 (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:BDBM50008522 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50008522 Open - 10.1021/jm00081a019 PMID: 1738148
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N[C@H]1CC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043523/BDB043523.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043523/BDB043523.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043523/BDB043523.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043523/BDB043523.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043523/BDB043523.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50008522 IC50 12 nM High DOI: 10.1021/jm00081a019
PMID: 1738148 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50008522 IC50 22 nM High DOI: 10.1021/jm00081a019
PMID: 1738148 		1