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BDBM212517

E3L008596
Internal ID: BDB008596
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008596/BDB008596.sdf
Basic Properties
Compound ID
E3L008596
Internal ID
BDB008596
Molecular formula
C22H31FN4O3
Molecular weight
418.513000
Exact mass
418.238019
XLogP
2.6424
TPSA
68.6200
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1.10000000 nM
2 activity record(s) imported
InChIKey
UNHCNDUKSOZJAR-FOIQADDNSA-N
SMILES
COCCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2cc(F)cnc21
Aliases
BDBM212517 (preferred) (2R)-N-cyclopropyl-N-[(1R)-1-[5-fluoro-1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide (source_name) BDBM212517 (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:BDBM212517 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212517 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID68309983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2cc(F)cnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008596/BDB008596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008596/BDB008596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008596/BDB008596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008596/BDB008596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008596/BDB008596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212517 IC50 1.1 nM Very high DOI: 10.7270/Q26M38WS 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212517 IC50 1.1 nM Very high DOI: 10.7270/Q20V8BMG 1