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BDBM50333944

E3L052947
Internal ID: BDB052947
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052947/BDB052947.sdf
Basic Properties
Compound ID
E3L052947
Internal ID
BDB052947
Molecular formula
C40H53N5O8S2
Molecular weight
796.025000
Exact mass
795.333556
XLogP
4.1255
TPSA
183.2400
HBA / HBD
9 / 5
Rotatable bonds
13
Heavy atoms / rings
55 / 4
Activity summary
Ki unknown 94.00000000 nM
1 activity record(s) imported
InChIKey
MFTIFCUQYSAMLU-FMLRHLGWSA-N
SMILES
CC(C)S[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(C)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C)C(=O)NCc1ccccc1
Aliases
BDBM50333944 (preferred) BDBM50333944 (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:BDBM50333944 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50333944 Open - 10.1016/j.bmcl.2010.10.140 PMID: 21112780
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)S[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)C(C)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C)C(=O)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052947/BDB052947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052947/BDB052947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052947/BDB052947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052947/BDB052947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052947/BDB052947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50333944 Ki 94 nM High DOI: 10.1016/j.bmcl.2010.10.140
PMID: 21112780 		1