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BDBM50029579

E3L044644
Internal ID: BDB044644
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044644/BDB044644.sdf
Basic Properties
Compound ID
E3L044644
Internal ID
BDB044644
Molecular formula
C32H48N5O7P
Molecular weight
645.738000
Exact mass
645.329136
XLogP
3.6142
TPSA
171.7400
HBA / HBD
8 / 5
Rotatable bonds
16
Heavy atoms / rings
45 / 4
Activity summary
IC50 unknown 220.00000000 nM
1 activity record(s) imported
InChIKey
YMGBXCMGDZOIRM-OAJQQGRKSA-N
SMILES
COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
Aliases
BDBM50029579 (preferred) BDBM50029579 (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:BDBM50029579 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50029579 Open - 10.1021/jm00022a022 PMID: 7473584
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044644/BDB044644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044644/BDB044644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044644/BDB044644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044644/BDB044644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044644/BDB044644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50029579 IC50 220 nM Moderate DOI: 10.1021/jm00022a022
PMID: 7473584 		1