< Back to small molecule database

BDBM50012942

E3L043772
Internal ID: BDB043772
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043772/BDB043772.sdf
Basic Properties
Compound ID
E3L043772
Internal ID
BDB043772
Molecular formula
C41H58N8O3
Molecular weight
710.968000
Exact mass
710.463188
XLogP
6.5970
TPSA
138.5000
HBA / HBD
8 / 2
Rotatable bonds
18
Heavy atoms / rings
52 / 5
Activity summary
IC50 unknown 41.00000000 nM
1 activity record(s) imported
InChIKey
NRFWVRGKWGXAIV-UHFFFAOYSA-N
SMILES
CCCCN(C)C(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cccnc1)c1nnc2c(CCC)nc(-c3cccnc3)cn12)C(C)C
Aliases
BDBM50012942 (preferred) BDBM50012942 (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:BDBM50012942 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012942 Open - 10.1021/jm00171a006 PMID: 2118184
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN(C)C(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cccnc1)c1nnc2c(CCC)nc(-c3cccnc3)cn12)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043772/BDB043772.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043772/BDB043772.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043772/BDB043772.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043772/BDB043772.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043772/BDB043772.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012942 IC50 41 nM High DOI: 10.1021/jm00171a006
PMID: 2118184 		1