< Back to small molecule database

BDBM50012936

E3L043766
Internal ID: BDB043766
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043766/BDB043766.sdf
Basic Properties
Compound ID
E3L043766
Internal ID
BDB043766
Molecular formula
C41H59N9O3
Molecular weight
725.983000
Exact mass
725.474087
XLogP
5.3585
TPSA
141.7400
HBA / HBD
9 / 2
Rotatable bonds
18
Heavy atoms / rings
53 / 5
Activity summary
IC50 unknown 212.00000000 nM
1 activity record(s) imported
InChIKey
MANLQMSVKREPRE-UHFFFAOYSA-N
SMILES
CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)N(C)CCN(C)C)C(C)C)nnc12
Aliases
BDBM50012936 (preferred) BDBM50012936 (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:BDBM50012936 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012936 Open - 10.1021/jm00171a006 PMID: 2118184
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)N(C)CCN(C)C)C(C)C)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043766/BDB043766.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043766/BDB043766.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043766/BDB043766.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043766/BDB043766.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043766/BDB043766.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012936 IC50 212 nM Moderate DOI: 10.1021/jm00171a006
PMID: 2118184 		1