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BDBM50065425

E3L045209
Internal ID: BDB045209
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045209/BDB045209.sdf
Basic Properties
Compound ID
E3L045209
Internal ID
BDB045209
Molecular formula
C24H31N5O
Molecular weight
405.546000
Exact mass
405.252861
XLogP
3.7469
TPSA
72.3200
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
HIOQLVRQFFMPPQ-RDPSFJRHSA-N
SMILES
CC(C)[C@]1(C)CC(=O)N(Cc2ccnc(N3CC[C@H](c4ccccc4)C3)c2)C(=N)N1
Aliases
BDBM50065425 (preferred) (6S)-2-amino-6-methyl-3-[[2-[(3R)-3-phenylpyrrolidin-1-yl]-4-pyridinyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one (source_name) BDBM50065425 (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:BDBM50065425 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065425 Open - 10.1016/j.bmcl.2015.02.003 PMID: 25728416
PubChem CID89818377 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@]1(C)CC(=O)N(Cc2ccnc(N3CC[C@H](c4ccccc4)C3)c2)C(=N)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045209/BDB045209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045209/BDB045209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045209/BDB045209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045209/BDB045209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045209/BDB045209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065425 Ki 15 nM High DOI: 10.1016/j.bmcl.2015.02.003
PMID: 25728416 		1