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BDBM50012923

E3L043754
Internal ID: BDB043754
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043754/BDB043754.sdf
Basic Properties
Compound ID
E3L043754
Internal ID
BDB043754
Molecular formula
C48H63N9O4
Molecular weight
830.091000
Exact mass
829.500301
XLogP
6.2233
TPSA
189.5200
HBA / HBD
10 / 5
Rotatable bonds
20
Heavy atoms / rings
61 / 6
Activity summary
IC50 unknown 1.70000000 nM
2 activity record(s) imported
InChIKey
ASLJBJSPXXPPAB-UHFFFAOYSA-N
SMILES
CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cccnc3)C(=O)NC(=O)CC(O)C(CC3CCCCC3)NC(=O)C(CC(C)C)NCc3cccc(CN)c3)nnc12
Aliases
BDBM50012923 (preferred) BDBM50012923 (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:BDBM50012923 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012923 Open - 10.1021/jm00171a005 PMID: 2118183
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(=O)CC(O)C(CC3CCCCC3)NC(=O)C(CC(C)C)NCc3cccc(CN)c3)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043754/BDB043754.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043754/BDB043754.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043754/BDB043754.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043754/BDB043754.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043754/BDB043754.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012923 IC50 1.7 nM Very high DOI: 10.1021/jm00171a005
PMID: 2118183 		2 source records