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BDBM50011346

E3L043677
Internal ID: BDB043677
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043677/BDB043677.sdf
Basic Properties
Compound ID
E3L043677
Internal ID
BDB043677
Molecular formula
C51H79N9O11S
Molecular weight
1026.312000
Exact mass
1025.561975
XLogP
3.2283
TPSA
287.2400
HBA / HBD
11 / 7
Rotatable bonds
32
Heavy atoms / rings
72 / 3
Activity summary
IC50 unknown 1.20000000 nM
1 activity record(s) imported
InChIKey
UYIUOWNBDASFBF-KLYJUBOKSA-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](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)C(C)C)C(=O)NCc1cccc[n+]1[O-]
Aliases
BDBM50011346 (preferred) BDBM50011346 (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:BDBM50011346 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50011346 Open - 10.1021/jm00106a026 PMID: 1995887
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](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)C(C)C)C(=O)NCc1cccc[n+]1[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043677/BDB043677.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043677/BDB043677.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043677/BDB043677.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043677/BDB043677.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043677/BDB043677.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50011346 IC50 1.2 nM Very high DOI: 10.1021/jm00106a026
PMID: 1995887 		1