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BDBM50008139

E3L043499
Internal ID: BDB043499
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043499/BDB043499.sdf
Basic Properties
Compound ID
E3L043499
Internal ID
BDB043499
Molecular formula
C35H52F2N6O8S
Molecular weight
754.898000
Exact mass
754.353540
XLogP
0.9332
TPSA
175.4800
HBA / HBD
9 / 4
Rotatable bonds
19
Heavy atoms / rings
52 / 4
Activity summary
IC50 unknown 0.40000000 nM
2 activity record(s) imported
InChIKey
MQDDTALXSBQTQP-DTXPUJKBSA-N
SMILES
C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
Aliases
BDBM50008139 (preferred) BDBM50008139 (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:BDBM50008139 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50008139 Open - 10.1021/jm00070a004; 10.1021/jm00079a001 PMID: 8410973; 1732531
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043499/BDB043499.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043499/BDB043499.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043499/BDB043499.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043499/BDB043499.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043499/BDB043499.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50008139 IC50 0.4 nM Very high DOI: 10.1021/jm00070a004
PMID: 8410973 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50008139 IC50 1.2 nM Very high DOI: 10.1021/jm00079a001
PMID: 1732531 		1