< Back to small molecule database

BDBM50022651

E3L044235
Internal ID: BDB044235
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044235/BDB044235.sdf
Basic Properties
Compound ID
E3L044235
Internal ID
BDB044235
Molecular formula
C34H50N6O6
Molecular weight
638.810000
Exact mass
638.379183
XLogP
2.7960
TPSA
169.2400
HBA / HBD
7 / 5
Rotatable bonds
14
Heavy atoms / rings
46 / 4
Activity summary
IC50 unknown 0.58000000 nM
2 activity record(s) imported
InChIKey
ZCVAUFBJLDIPEC-MUFAAYGBSA-N
SMILES
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)=NC(=O)N1CCOCC1
Aliases
BDBM50022651 (preferred) BDBM50022651 (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:BDBM50022651 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022651 Open - 10.1021/jm00120a006 PMID: 3143010
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)=NC(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044235/BDB044235.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044235/BDB044235.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044235/BDB044235.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044235/BDB044235.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044235/BDB044235.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022651 IC50 0.58 nM Very high DOI: 10.1021/jm00120a006
PMID: 3143010 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022651 IC50 5.3 nM Very high DOI: 10.1021/jm00120a006
PMID: 3143010 		1