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BDBM50022987

E3L044360
Internal ID: BDB044360
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044360/BDB044360.sdf
Basic Properties
Compound ID
E3L044360
Internal ID
BDB044360
Molecular formula
C49H60N10O7
Molecular weight
901.082000
Exact mass
900.464644
XLogP
2.1609
TPSA
251.3000
HBA / HBD
9 / 8
Rotatable bonds
24
Heavy atoms / rings
66 / 6
Activity summary
IC50 unknown 67.00000000 nM
1 activity record(s) imported
InChIKey
AKKFNEAFLQTONH-TUNZNOOFSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Aliases
BDBM50022987 (preferred) Pro-Trp(CHO)-His-4(S)amino-3(s)-hydroxy-5-phenylpentanoic acid-Ile-PheNH2 (source_name) BDBM50022987 (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:BDBM50022987 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022987 Open - 10.1021/jm00391a005 PMID: 3302256
PubChem CID73347124 Open -
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](CCCc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044360/BDB044360.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044360/BDB044360.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044360/BDB044360.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044360/BDB044360.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044360/BDB044360.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022987 IC50 67 nM High DOI: 10.1021/jm00391a005
PMID: 3302256 		1