< Back to small molecule database

BDBM50330359

E3L052892
Internal ID: BDB052892
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052892/BDB052892.sdf
Basic Properties
Compound ID
E3L052892
Internal ID
BDB052892
Molecular formula
C27H44N4O3
Molecular weight
472.674000
Exact mass
472.341341
XLogP
3.6840
TPSA
109.3800
HBA / HBD
4 / 4
Rotatable bonds
14
Heavy atoms / rings
34 / 2
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
QLOUXMPMBXOQRJ-YGDRIEADSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](CNC(=O)c1cn(CC)c2ccccc12)C(C)C
Aliases
BDBM50330359 (preferred) N-((2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2-isopropyl-7-methyl-8-oxooctyl)-1-ethyl-1H-indole-3-carboxamide (source_name) BDBM50330359 (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:BDBM50330359 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330359 Open - 10.1021/jm901885s PMID: 20731374
PubChem CID52947115 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](CNC(=O)c1cn(CC)c2ccccc12)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052892/BDB052892.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052892/BDB052892.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052892/BDB052892.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052892/BDB052892.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052892/BDB052892.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330359 IC50 4 nM Very high DOI: 10.1021/jm901885s
PMID: 20731374 		1