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BDBM50012939

E3L043769
Internal ID: BDB043769
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043769/BDB043769.sdf
Basic Properties
Compound ID
E3L043769
Internal ID
BDB043769
Molecular formula
C42H53N9O3
Molecular weight
731.946000
Exact mass
731.427137
XLogP
6.0499
TPSA
160.1800
HBA / HBD
9 / 3
Rotatable bonds
17
Heavy atoms / rings
54 / 6
Activity summary
IC50 unknown 0.60000000 nM
1 activity record(s) imported
InChIKey
RBOBSWNSXTXCCX-UHFFFAOYSA-N
SMILES
CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCc3ccccn3)C(C)C)nnc12
Aliases
BDBM50012939 (preferred) BDBM50012939 (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:BDBM50012939 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012939 Open - 10.1021/jm00171a006 PMID: 2118184
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCc3ccccn3)C(C)C)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043769/BDB043769.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043769/BDB043769.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043769/BDB043769.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043769/BDB043769.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043769/BDB043769.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012939 IC50 0.6 nM Very high DOI: 10.1021/jm00171a006
PMID: 2118184 		1