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BDBM50022852

E3L044255
Internal ID: BDB044255
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044255/BDB044255.sdf
Basic Properties
Compound ID
E3L044255
Internal ID
BDB044255
Molecular formula
C66H71N13O11
Molecular weight
1222.374000
Exact mass
1221.539600
XLogP
1.8227
TPSA
348.5700
HBA / HBD
12 / 10
Rotatable bonds
31
Heavy atoms / rings
90 / 8
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
FMQAJDXQPHSPMN-ZXQBWHKPSA-N
SMILES
CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O)C(C)C
Aliases
BDBM50022852 (preferred) BDBM50022852 (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:BDBM50022852 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022852 Open - 10.1021/jm00396a006 PMID: 3275777
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044255/BDB044255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044255/BDB044255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044255/BDB044255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044255/BDB044255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044255/BDB044255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022852 IC50 >100000 nM Low DOI: 10.1021/jm00396a006
PMID: 3275777 		1