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BDBM50024215

E3L044528
Internal ID: BDB044528
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044528/BDB044528.sdf
Basic Properties
Compound ID
E3L044528
Internal ID
BDB044528
Molecular formula
C49H74N10O7
Molecular weight
915.194000
Exact mass
914.574195
XLogP
4.3415
TPSA
228.6400
HBA / HBD
10 / 7
Rotatable bonds
23
Heavy atoms / rings
66 / 4
Activity summary
IC50 unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
XFIWUSWMYFHSHD-KHKSBARWSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
Aliases
BDBM50024215 (preferred) BDBM50024215 (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:BDBM50024215 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50024215 Open - 10.1021/jm00386a016 PMID: 3546690
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@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044528/BDB044528.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044528/BDB044528.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044528/BDB044528.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044528/BDB044528.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044528/BDB044528.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50024215 IC50 43 nM High DOI: 10.1021/jm00386a016
PMID: 3546690 		1