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BDBM50259466

E3L050136
Internal ID: BDB050136
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050136/BDB050136.sdf
Basic Properties
Compound ID
E3L050136
Internal ID
BDB050136
Molecular formula
C33H32Cl3F2N3O2
Molecular weight
646.993000
Exact mass
645.152817
XLogP
7.2151
TPSA
53.6000
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 0.80000000 nM
2 activity record(s) imported
InChIKey
SXZFQYPWEANJGQ-DWACAAAGSA-N
SMILES
O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2CNC[C@@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
Aliases
BDBM50259466 (preferred) (1s,5r)-7-{4-[3-(2-Chloro-3,6-Difluorophenoxy)propyl]phenyl}-N-Cyclopropyl-N-(2,3-Dichlorobenzyl)-3,9-Diazabicyclo[3.3.1]non-6-Ene-6-Carboxamide (source_name) BDBM50259466 (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:BDBM50259466 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259466 Open - 10.1021/jm900022f PMID: 19358611
PubChem CID42627773 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2CNC[C@@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050136/BDB050136.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050136/BDB050136.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050136/BDB050136.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050136/BDB050136.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050136/BDB050136.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259466 IC50 0.8 nM Very high DOI: 10.1021/jm900022f
PMID: 19358611 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259466 IC50 88 nM High DOI: 10.1021/jm900022f
PMID: 19358611 		1