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BDBM50029578

E3L044643
Internal ID: BDB044643
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044643/BDB044643.sdf
Basic Properties
Compound ID
E3L044643
Internal ID
BDB044643
Molecular formula
C34H56N3O7P
Molecular weight
649.810000
Exact mass
649.385588
XLogP
5.4747
TPSA
143.0600
HBA / HBD
7 / 4
Rotatable bonds
18
Heavy atoms / rings
45 / 3
Activity summary
IC50 unknown 38.00000000 nM
1 activity record(s) imported
InChIKey
KBTNHRFNCFOGDU-DCMQHHMNSA-N
SMILES
CCOP(=O)(OCC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
Aliases
BDBM50029578 (preferred) BDBM50029578 (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:BDBM50029578 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50029578 Open - 10.1021/jm00022a022 PMID: 7473584
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOP(=O)(OCC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044643/BDB044643.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044643/BDB044643.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044643/BDB044643.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044643/BDB044643.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044643/BDB044643.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50029578 IC50 38 nM High DOI: 10.1021/jm00022a022
PMID: 7473584 		1