< Back to small molecule database

BDBM50022524

E3L044161
Internal ID: BDB044161
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044161/BDB044161.sdf
Basic Properties
Compound ID
E3L044161
Internal ID
BDB044161
Molecular formula
C35H48N6O6
Molecular weight
648.805000
Exact mass
648.363533
XLogP
2.1144
TPSA
165.7500
HBA / HBD
7 / 5
Rotatable bonds
15
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 130.00000000 nM
3 activity record(s) imported
InChIKey
IBPJGZMJBIETIK-UHFFFAOYSA-N
SMILES
CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)C(=O)NC(C)C
Aliases
BDBM50022524 (preferred) 2-hydroxy-3-[[3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]-5-methyl-N-propan-2-ylhexanamide (source_name) BDBM50022524 (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:BDBM50022524 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022524 Open - 10.1021/jm00399a001 PMID: 3127587
PubChem CID13913919 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12)C(O)C(=O)NC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044161/BDB044161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044161/BDB044161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044161/BDB044161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044161/BDB044161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044161/BDB044161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022524 IC50 1100 nM Low DOI: 10.1021/jm00399a001
PMID: 3127587 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022524 IC50 130 nM Moderate DOI: 10.1021/jm00399a001
PMID: 3127587 		2 source records