< Back to small molecule database

BDBM50025932

E3L044545
Internal ID: BDB044545
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044545/BDB044545.sdf
Basic Properties
Compound ID
E3L044545
Internal ID
BDB044545
Molecular formula
C43H64N10O7
Molecular weight
833.048000
Exact mass
832.495944
XLogP
2.4756
TPSA
268.0400
HBA / HBD
9 / 9
Rotatable bonds
22
Heavy atoms / rings
60 / 3
Activity summary
Ki unknown 3.60000000 nM
1 activity record(s) imported
InChIKey
APGABOCHNPKHDM-XYPUQJIVSA-N
SMILES
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN=C(N)N)c1
Aliases
BDBM50025932 (preferred) BDBM50025932 (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:BDBM50025932 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50025932 Open - 10.1021/jm00150a001 PMID: 3906130
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN=C(N)N)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044545/BDB044545.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044545/BDB044545.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044545/BDB044545.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044545/BDB044545.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044545/BDB044545.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50025932 Ki 3.6 nM Very high DOI: 10.1021/jm00150a001
PMID: 3906130 		1