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BDBM50024144

E3L044476
Internal ID: BDB044476
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044476/BDB044476.sdf
Basic Properties
Compound ID
E3L044476
Internal ID
BDB044476
Molecular formula
C43H52F2N8O7
Molecular weight
830.934000
Exact mass
830.392702
XLogP
3.6528
TPSA
209.4100
HBA / HBD
10 / 5
Rotatable bonds
20
Heavy atoms / rings
60 / 4
Activity summary
IC50 unknown 1.30000000 nM
1 activity record(s) imported
InChIKey
PNBUJCXVIYJEJC-NLQTYAGUSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
Aliases
BDBM50024144 (preferred) BDBM50024144 (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:BDBM50024144 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50024144 Open - 10.1021/jm00160a048 PMID: 3531517
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044476/BDB044476.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044476/BDB044476.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044476/BDB044476.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044476/BDB044476.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044476/BDB044476.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50024144 IC50 1.3 nM Very high DOI: 10.1021/jm00160a048
PMID: 3531517 		1