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BDBM50259443

E3L050113
Internal ID: BDB050113
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050113/BDB050113.sdf
Basic Properties
Compound ID
E3L050113
Internal ID
BDB050113
Molecular formula
C35H34Cl2F3N3O3
Molecular weight
672.575000
Exact mass
671.192932
XLogP
6.9597
TPSA
61.8800
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
46 / 6
Activity summary
IC50 unknown 0.48000000 nM
2 activity record(s) imported
InChIKey
WMFNFSJADWVQPN-AYWVHJORSA-N
SMILES
CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
Aliases
BDBM50259443 (preferred) (1R,5S)-3-acetyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (source_name) BDBM50259443 (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:BDBM50259443 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259443 Open - 10.1021/jm900022f PMID: 19358611
PubChem CID10462142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050113/BDB050113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050113/BDB050113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050113/BDB050113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050113/BDB050113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050113/BDB050113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259443 IC50 0.48 nM Very high DOI: 10.1021/jm900022f
PMID: 19358611 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259443 IC50 26 nM High DOI: 10.1021/jm900022f
PMID: 19358611 		1