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Carboxamide, 12a

E3L001566
Internal ID: BDB001566
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB001566/BDB001566.sdf
Basic Properties
Compound ID
E3L001566
Internal ID
BDB001566
Molecular formula
C34H37N3O2
Molecular weight
519.689000
Exact mass
519.288577
XLogP
5.1190
TPSA
52.6500
HBA / HBD
3 / 1
Rotatable bonds
14
Heavy atoms / rings
39 / 4
Activity summary
Ki unknown 5700.00000000 nM
1 activity record(s) imported
InChIKey
LAEOAKVXHHPUIC-UHFFFAOYSA-N
SMILES
O=C(Cc1ccccc1)N(CCNCCN(Cc1ccccc1)C(=O)Cc1ccccc1)Cc1ccccc1
Aliases
BDBM32392 (preferred) Carboxamide, 12a (source_name) BDBM32392 (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:BDBM32392 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32392 Open - 10.1016/j.bmc.2008.08.012 PMID: 18760609
PubChem CID44236889 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccccc1)N(CCNCCN(Cc1ccccc1)C(=O)Cc1ccccc1)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001566/BDB001566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001566/BDB001566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001566/BDB001566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001566/BDB001566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001566/BDB001566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM32392 Ki 5700 nM Low DOI: 10.1016/j.bmc.2008.08.012
PMID: 18760609 		1