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BDBM50014119

E3L043840
Internal ID: BDB043840
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043840/BDB043840.sdf
Basic Properties
Compound ID
E3L043840
Internal ID
BDB043840
Molecular formula
C41H59N7O5
Molecular weight
729.967000
Exact mass
729.457768
XLogP
3.7359
TPSA
178.5200
HBA / HBD
7 / 6
Rotatable bonds
17
Heavy atoms / rings
53 / 4
Activity summary
IC50 unknown 63.00000000 nM
2 activity record(s) imported
InChIKey
HFBVVHIYZPADFA-AXXKPAGNSA-N
SMILES
CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NCC(C)(C)C)C(=O)N[C@H](Cc2ccccc2)C1=O
Aliases
BDBM50014119 (preferred) BDBM50014119 (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:BDBM50014119 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014119 Open - 10.1021/jm00171a033 PMID: 2202828
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NCC(C)(C)C)C(=O)N[C@H](Cc2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043840/BDB043840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043840/BDB043840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043840/BDB043840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043840/BDB043840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043840/BDB043840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014119 IC50 63 nM High DOI: 10.1021/jm00171a033
PMID: 2202828 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50014119 IC50 7100 nM Low DOI: 10.1021/jm00171a033
PMID: 2202828 		1