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BDBM50367713

E3L054241
Internal ID: BDB054241
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054241/BDB054241.sdf
Basic Properties
Compound ID
E3L054241
Internal ID
BDB054241
Molecular formula
C57H82N16O10
Molecular weight
1151.385000
Exact mass
1150.639983
XLogP
0.1251
TPSA
385.4000
HBA / HBD
14 / 13
Rotatable bonds
33
Heavy atoms / rings
83 / 6
Activity summary
IC50 unknown 6200.00000000 nM
1 activity record(s) imported
InChIKey
ZKASXDKOZRZPEZ-VEXQBUDCSA-N
SMILES
CC[C@@H](C)[C@H](NC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(=O)O
Aliases
BDBM50367713 (preferred) BDBM50367713 (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:BDBM50367713 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50367713 Open - 10.1021/jm00402a022 PMID: 3290486
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C)[C@H](NC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054241/BDB054241.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054241/BDB054241.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054241/BDB054241.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054241/BDB054241.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054241/BDB054241.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50367713 IC50 6200 nM Low DOI: 10.1021/jm00402a022
PMID: 3290486 		1