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BDBM50281638

E3L050906
Internal ID: BDB050906
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050906/BDB050906.sdf
Basic Properties
Compound ID
E3L050906
Internal ID
BDB050906
Molecular formula
C45H61N7O6
Molecular weight
796.026000
Exact mass
795.468333
XLogP
5.3899
TPSA
187.4300
HBA / HBD
8 / 6
Rotatable bonds
21
Heavy atoms / rings
58 / 5
Activity summary
Ki unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
VIIORGGCTLITHW-BPKZVAPOSA-N
SMILES
CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)NCc1ccccn1
Aliases
BDBM50281638 (preferred) BDBM50281638 (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:BDBM50281638 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50281638 Open - 10.1016/S0960-894X(00)80673-3
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)NCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050906/BDB050906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050906/BDB050906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050906/BDB050906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050906/BDB050906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050906/BDB050906.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50281638 Ki 2 nM Very high DOI: 10.1016/S0960-894X(00)80673-3 1