< Back to small molecule database

BDBM50009894

E3L043603
Internal ID: BDB043603
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043603/BDB043603.sdf
Basic Properties
Compound ID
E3L043603
Internal ID
BDB043603
Molecular formula
C48H60N8O7
Molecular weight
861.057000
Exact mass
860.458496
XLogP
4.3608
TPSA
225.0400
HBA / HBD
9 / 7
Rotatable bonds
18
Heavy atoms / rings
63 / 6
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
NBTFDIRGPYGYED-KZJGJEHLSA-N
SMILES
N=C(NCC#CCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1)N[N+](=O)[O-]
Aliases
BDBM50009894 (preferred) BDBM50009894 (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:BDBM50009894 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009894 Open - 10.1021/jm00108a004 PMID: 1901910
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C(NCC#CCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC1CCCCC1)[C@@H](O)CC(=O)N1CCOC(CCN)C1)N[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043603/BDB043603.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043603/BDB043603.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043603/BDB043603.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043603/BDB043603.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043603/BDB043603.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009894 IC50 12 nM High DOI: 10.1021/jm00108a004
PMID: 1901910 		1