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BDBM50368277

E3L054267
Internal ID: BDB054267
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054267/BDB054267.sdf
Basic Properties
Compound ID
E3L054267
Internal ID
BDB054267
Molecular formula
C48H78N8O11
Molecular weight
943.197000
Exact mass
942.579005
XLogP
1.8231
TPSA
275.8500
HBA / HBD
12 / 9
Rotatable bonds
25
Heavy atoms / rings
67 / 3
Activity summary
IC50 unknown 0.26000000 nM
1 activity record(s) imported
InChIKey
CFRMVYLVKVUAHT-MLBYUUQRSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NC(CO)(CO)CO
Aliases
BDBM50368277 (preferred) BDBM50368277 (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:BDBM50368277 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50368277 Open - 10.1021/jm00111a028 PMID: 2066983
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@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NC(CO)(CO)CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054267/BDB054267.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054267/BDB054267.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054267/BDB054267.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054267/BDB054267.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054267/BDB054267.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50368277 IC50 0.26 nM Very high DOI: 10.1021/jm00111a028
PMID: 2066983 		1