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BDBM50025927

E3L044541
Internal ID: BDB044541
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044541/BDB044541.sdf
Basic Properties
Compound ID
E3L044541
Internal ID
BDB044541
Molecular formula
C40H54F2N8O7
Molecular weight
796.917000
Exact mass
796.408353
XLogP
3.5506
TPSA
213.3700
HBA / HBD
9 / 6
Rotatable bonds
20
Heavy atoms / rings
57 / 3
Activity summary
IC50 unknown 0.52000000 nM
1 activity record(s) imported
InChIKey
YJEITIRWMUEULI-PKAIDYEGSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
Aliases
BDBM50025927 (preferred) BDBM50025927 (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:BDBM50025927 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50025927 Open - 10.1021/jm00149a001 PMID: 3906126
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](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)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/BDB044541/BDB044541.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044541/BDB044541.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044541/BDB044541.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044541/BDB044541.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044541/BDB044541.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50025927 IC50 0.52 nM Very high DOI: 10.1021/jm00149a001
PMID: 3906126 		1