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BDBM50355517

E3L053841
Internal ID: BDB053841
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053841/BDB053841.sdf
Basic Properties
Compound ID
E3L053841
Internal ID
BDB053841
Molecular formula
C31H29F4N3O2
Molecular weight
551.584000
Exact mass
551.219590
XLogP
5.2343
TPSA
57.5000
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 0.04000000 nM
2 activity record(s) imported
InChIKey
WYPKPMSOWOXCPF-XJFCNFDWSA-N
SMILES
O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2cccc(F)c2)c2cccc(F)c12)C1CC1
Aliases
BDBM50355517 (preferred) (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (source_name) BDBM50355517 (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:BDBM50355517 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50355517 Open - 10.1016/j.bmcl.2011.05.014 PMID: 21641209
PubChem CID53307875 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2cccc(F)c2)c2cccc(F)c12)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053841/BDB053841.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053841/BDB053841.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053841/BDB053841.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053841/BDB053841.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053841/BDB053841.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355517 IC50 0.04 nM Very high DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355517 IC50 4.8 nM Very high DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1