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BDBM50017800

E3L043967
Internal ID: BDB043967
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043967/BDB043967.sdf
Basic Properties
Compound ID
E3L043967
Internal ID
BDB043967
Molecular formula
C43H62N7O11P
Molecular weight
883.981000
Exact mass
883.424492
XLogP
2.7356
TPSA
267.2400
HBA / HBD
12 / 8
Rotatable bonds
26
Heavy atoms / rings
62 / 3
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
KCBJGFLFMVGZTI-XXLKLDLISA-N
SMILES
COC(=O)CP(=O)(O)C(CC(C)C)NC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NCC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Aliases
BDBM50017800 (preferred) BDBM50017800 (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:BDBM50017800 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50017800 Open - 10.1021/jm00127a041 PMID: 2661820
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CP(=O)(O)C(CC(C)C)NC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NCC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043967/BDB043967.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043967/BDB043967.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043967/BDB043967.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043967/BDB043967.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043967/BDB043967.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50017800 IC50 40 nM High DOI: 10.1021/jm00127a041
PMID: 2661820 		1