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BDBM50025945

E3L044554
Internal ID: BDB044554
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044554/BDB044554.sdf
Basic Properties
Compound ID
E3L044554
Internal ID
BDB044554
Molecular formula
C46H66N8O8
Molecular weight
859.082000
Exact mass
858.500361
XLogP
3.5229
TPSA
246.7300
HBA / HBD
9 / 8
Rotatable bonds
22
Heavy atoms / rings
62 / 4
Activity summary
Ki unknown 0.88000000 nM
3 activity record(s) imported
InChIKey
WHSFNOLLOMZGRJ-BGBFCPIGSA-N
SMILES
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Aliases
BDBM50025945 (preferred) BDBM50025945 (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:BDBM50025945 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50025945 Open - 10.1021/jm00150a007 PMID: 3906131
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044554/BDB044554.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044554/BDB044554.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044554/BDB044554.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044554/BDB044554.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044554/BDB044554.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50025945 IC50 2.2 nM Very high DOI: 10.1021/jm00150a007
PMID: 3906131 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50025945 IC50 13 nM High DOI: 10.1021/jm00150a007
PMID: 3906131 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50025945 Ki 0.88 nM Very high DOI: 10.1021/jm00150a007
PMID: 3906131 		1