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BDBM212546

E3L008625
Internal ID: BDB008625
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008625/BDB008625.sdf
Basic Properties
Compound ID
E3L008625
Internal ID
BDB008625
Molecular formula
C22H31FN4O2
Molecular weight
402.514000
Exact mass
402.243104
XLogP
3.2635
TPSA
59.3900
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 87.00000000 nM
2 activity record(s) imported
InChIKey
XAOKUWGXOSKXQT-UHFFFAOYSA-N
SMILES
COCCCCn1cc(C(C)N(C(=O)C2CCNC2)C2CC2)c2cc(F)cnc21
Aliases
BDBM212546 (preferred) N-cyclopropyl-N-[1-[5-fluoro-1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]pyrrolidine-3-carboxamide (source_name) BDBM212546 (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:BDBM212546 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212546 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID124201700 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCCn1cc(C(C)N(C(=O)C2CCNC2)C2CC2)c2cc(F)cnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008625/BDB008625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008625/BDB008625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008625/BDB008625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008625/BDB008625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008625/BDB008625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212546 IC50 87 nM High DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212546 IC50 87 nM High DOI: 10.7270/Q26M38WS 1