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BDBM50065390

E3L045203
Internal ID: BDB045203
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045203/BDB045203.sdf
Basic Properties
Compound ID
E3L045203
Internal ID
BDB045203
Molecular formula
C23H28N4O2
Molecular weight
392.503000
Exact mass
392.221226
XLogP
3.2880
TPSA
85.2900
HBA / HBD
3 / 3
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
Ki unknown 56.00000000 nM
1 activity record(s) imported
InChIKey
OFTSPVADFMQIGQ-QHCPKHFHSA-N
SMILES
[H]/N=C1/N[C@](C)(C(C)C)CC(=O)N1Cc1cccc(C(=O)NCc2ccccc2)c1
Aliases
BDBM50065390 (preferred) N-Benzyl-3-{[(2z,4s)-2-Imino-4-Methyl-6-Oxo-4-(Propan-2-Yl)tetrahydropyrimidin-1(2h)-Yl]methyl}benzamide (source_name) BDBM50065390 (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:BDBM50065390 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065390 Open - 10.1016/j.bmcl.2015.02.003 PMID: 25728416
PubChem CID71738909 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [H]/N=C1/N[C@](C)(C(C)C)CC(=O)N1Cc1cccc(C(=O)NCc2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045203/BDB045203.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045203/BDB045203.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045203/BDB045203.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045203/BDB045203.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045203/BDB045203.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065390 Ki 56 nM High DOI: 10.1016/j.bmcl.2015.02.003
PMID: 25728416 		1