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BDBM212484

E3L008565
Internal ID: BDB008565
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008565/BDB008565.sdf
Basic Properties
Compound ID
E3L008565
Internal ID
BDB008565
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 3.70000000 nM
2 activity record(s) imported
InChIKey
HABISHBOTHQKOM-DNVCBOLYSA-N
SMILES
COCCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2c(F)ccnc21
Aliases
BDBM212484 (preferred) (2R)-N-cyclopropyl-N-[(1R)-1-[4-fluoro-1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide (source_name) BDBM212484 (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:BDBM212484 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212484 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID117883174 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)c2c(F)ccnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008565/BDB008565.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008565/BDB008565.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008565/BDB008565.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008565/BDB008565.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008565/BDB008565.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212484 IC50 3.7 nM Very high DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212484 IC50 3.7 nM Very high DOI: 10.7270/Q26M38WS 1