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BDBM50022042

E3L044107
Internal ID: BDB044107
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044107/BDB044107.sdf
Basic Properties
Compound ID
E3L044107
Internal ID
BDB044107
Molecular formula
C46H65N7O10
Molecular weight
876.065000
Exact mass
875.479291
XLogP
4.0899
TPSA
250.1700
HBA / HBD
10 / 8
Rotatable bonds
23
Heavy atoms / rings
63 / 4
Activity summary
IC50 unknown 1.30000000 nM
2 activity record(s) imported
InChIKey
ZJJUSDDGRAFRNF-WRVQWQNJSA-N
SMILES
CC(C)C[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(OCC(=O)O)c1
Aliases
BDBM50022042 (preferred) BDBM50022042 (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:BDBM50022042 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022042 Open - 10.1021/jm00118a009 PMID: 3050088
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(OCC(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044107/BDB044107.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044107/BDB044107.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044107/BDB044107.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044107/BDB044107.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044107/BDB044107.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022042 IC50 1.4 nM Very high DOI: 10.1021/jm00118a009
PMID: 3050088 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022042 IC50 1.3 nM Very high DOI: 10.1021/jm00118a009
PMID: 3050088 		1