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BDBM50368956

E3L054276
Internal ID: BDB054276
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054276/BDB054276.sdf
Basic Properties
Compound ID
E3L054276
Internal ID
BDB054276
Molecular formula
C38H61N6O7P
Molecular weight
744.915000
Exact mass
744.433935
XLogP
5.1141
TPSA
205.8600
HBA / HBD
9 / 6
Rotatable bonds
22
Heavy atoms / rings
52 / 3
Activity summary
IC50 unknown 58.00000000 nM
1 activity record(s) imported
InChIKey
KFDDSLXXEXBNTO-NLVSJJSZSA-N
SMILES
CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](C(=O)NCc1cnc(C)nc1N)[C@@H](C)CC
Aliases
BDBM50368956 (preferred) BDBM50368956 (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:BDBM50368956 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50368956 Open - 10.1021/jm00030a008 PMID: 8120867
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](C(=O)NCc1cnc(C)nc1N)[C@@H](C)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054276/BDB054276.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054276/BDB054276.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054276/BDB054276.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054276/BDB054276.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054276/BDB054276.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50368956 IC50 58 nM High DOI: 10.1021/jm00030a008
PMID: 8120867 		1