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BDBM212558

E3L008637
Internal ID: BDB008637
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008637/BDB008637.sdf
Basic Properties
Compound ID
E3L008637
Internal ID
BDB008637
Molecular formula
C27H37N5O4
Molecular weight
495.624000
Exact mass
495.284555
XLogP
3.6935
TPSA
94.6500
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 250.00000000 nM
2 activity record(s) imported
InChIKey
WPEPDDRSUQTWNS-MHECFPHRSA-N
SMILES
COCCCn1nc(C)c2c(-c3c(C)noc3C)cc([C@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21
Aliases
BDBM212558 (preferred) (2R)-N-cyclopropyl-N-[(1S)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methoxypropyl)-3-methylindazol-6-yl]ethyl]morpholine-2-carboxamide (source_name) BDBM212558 (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:BDBM212558 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212558 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID117877395 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCn1nc(C)c2c(-c3c(C)noc3C)cc([C@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008637/BDB008637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008637/BDB008637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008637/BDB008637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008637/BDB008637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008637/BDB008637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212558 IC50 250 nM Moderate DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212558 IC50 250 nM Moderate DOI: 10.7270/Q26M38WS 1