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BDBM50024178

E3L044506
Internal ID: BDB044506
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044506/BDB044506.sdf
Basic Properties
Compound ID
E3L044506
Internal ID
BDB044506
Molecular formula
C44H73N7O10
Molecular weight
860.107000
Exact mass
859.541892
XLogP
3.1783
TPSA
250.1700
HBA / HBD
11 / 8
Rotatable bonds
22
Heavy atoms / rings
61 / 5
Activity summary
IC50 unknown 250.00000000 nM
3 activity record(s) imported
InChIKey
DLVFMDJVJLFXDL-JLVLYQIOSA-N
SMILES
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)OC(C)(C)C
Aliases
BDBM50024178 (preferred) BDBM50024178 (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:BDBM50024178 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50024178 Open - 10.1021/jm00157a006 PMID: 3543358
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044506/BDB044506.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044506/BDB044506.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044506/BDB044506.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044506/BDB044506.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044506/BDB044506.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50024178 IC50 250 nM Moderate DOI: 10.1021/jm00157a006
PMID: 3543358 		2 source records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50024178 IC50 650 nM Moderate DOI: 10.1021/jm00157a006
PMID: 3543358 		1