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BDBM50025946

E3L044555
Internal ID: BDB044555
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044555/BDB044555.sdf
Basic Properties
Compound ID
E3L044555
Internal ID
BDB044555
Molecular formula
C43H60N8O7
Molecular weight
801.002000
Exact mass
800.458496
XLogP
2.1343
TPSA
237.5000
HBA / HBD
8 / 8
Rotatable bonds
22
Heavy atoms / rings
58 / 4
Activity summary
IC50 unknown 3.20000000 nM
3 activity record(s) imported
InChIKey
HMWSVKCISNXDGB-JPRYDEJLSA-N
SMILES
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Aliases
BDBM50025946 (preferred) BDBM50025946 (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:BDBM50025946 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50025946 Open - 10.1021/jm00150a007 PMID: 3906131
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CC(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/BDB044555/BDB044555.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044555/BDB044555.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044555/BDB044555.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044555/BDB044555.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044555/BDB044555.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50025946 IC50 14 nM High DOI: 10.1021/jm00150a007
PMID: 3906131 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50025946 IC50 3.2 nM Very high DOI: 10.1021/jm00150a007
PMID: 3906131 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50025946 Ki 7.7 nM Very high DOI: 10.1021/jm00150a007
PMID: 3906131 		1