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Carboxamide, 12c

E3L001568
Internal ID: BDB001568
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB001568/BDB001568.sdf
Basic Properties
Compound ID
E3L001568
Internal ID
BDB001568
Molecular formula
C36H41N3O2
Molecular weight
547.743000
Exact mass
547.319878
XLogP
5.8992
TPSA
52.6500
HBA / HBD
3 / 1
Rotatable bonds
16
Heavy atoms / rings
41 / 4
Activity summary
Ki unknown 16000.00000000 nM
1 activity record(s) imported
InChIKey
AZFVTCVHYZGGQC-UHFFFAOYSA-N
SMILES
O=C(Cc1ccccc1)N(CCCNCCCN(Cc1ccccc1)C(=O)Cc1ccccc1)Cc1ccccc1
Aliases
BDBM32394 (preferred) Carboxamide, 12c (source_name) BDBM32394 (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:BDBM32394 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32394 Open - 10.1016/j.bmc.2008.08.012 PMID: 18760609
PubChem CID44236891 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccccc1)N(CCCNCCCN(Cc1ccccc1)C(=O)Cc1ccccc1)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001568/BDB001568.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001568/BDB001568.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001568/BDB001568.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001568/BDB001568.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001568/BDB001568.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM32394 Ki 16000 nM Low DOI: 10.1016/j.bmc.2008.08.012
PMID: 18760609 		1