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BDBM98680

E3L004382
Internal ID: BDB004382
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB004382/BDB004382.sdf
Basic Properties
Compound ID
E3L004382
Internal ID
BDB004382
Molecular formula
C29H46N4O4
Molecular weight
514.711000
Exact mass
514.351906
XLogP
4.0363
TPSA
92.7900
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 0.30000000 nM
1 activity record(s) imported
InChIKey
YACOWXLDNACKBP-SGIRGMQISA-N
SMILES
CCOC[C@@H](NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OC)c(C(C)C)cn2)C2CC2)C1)C1CCCCC1
Aliases
BDBM98680 (preferred) (3S,5R)-3-N-[(1S)-1-cyclohexyl-2-ethoxyethyl]-5-N-cyclopropyl-5-N-(4-methoxy-5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide (source_name) BDBM98680 (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:BDBM98680 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM98680 Open - 10.7270/Q27P8X1B
PubChem CID25110595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC[C@@H](NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OC)c(C(C)C)cn2)C2CC2)C1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004382/BDB004382.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004382/BDB004382.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004382/BDB004382.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004382/BDB004382.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004382/BDB004382.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM98680 IC50 0.3 nM Very high DOI: 10.7270/Q27P8X1B 1