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BDBM50010898

E3L043658
Internal ID: BDB043658
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043658/BDB043658.sdf
Basic Properties
Compound ID
E3L043658
Internal ID
BDB043658
Molecular formula
C51H69N9O4
Molecular weight
872.172000
Exact mass
871.547252
XLogP
7.2495
TPSA
189.5200
HBA / HBD
9 / 5
Rotatable bonds
22
Heavy atoms / rings
64 / 6
Activity summary
IC50 unknown 1.70000000 nM
1 activity record(s) imported
InChIKey
WDUMVJRIAGVQSC-UHFFFAOYSA-N
SMILES
CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC(C)CC3CCCCC3)C(O)CC(=O)NC(CC(C)C)C(=O)NCc3cccc(CN)c3)nnc12
Aliases
BDBM50010898 (preferred) BDBM50010898 (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:BDBM50010898 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50010898 Open - 10.1021/jm00105a022 PMID: 1992113
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC(C)CC3CCCCC3)C(O)CC(=O)NC(CC(C)C)C(=O)NCc3cccc(CN)c3)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043658/BDB043658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043658/BDB043658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043658/BDB043658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043658/BDB043658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043658/BDB043658.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50010898 IC50 1.7 nM Very high DOI: 10.1021/jm00105a022
PMID: 1992113 		1