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BDBM50311799

E3L051927
Internal ID: BDB051927
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051927/BDB051927.sdf
Basic Properties
Compound ID
E3L051927
Internal ID
BDB051927
Molecular formula
C33H31Cl3F2N2O2
Molecular weight
631.978000
Exact mass
630.141918
XLogP
8.4057
TPSA
41.5700
HBA / HBD
3 / 1
Rotatable bonds
10
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 0.55000000 nM
2 activity record(s) imported
InChIKey
FUPYLBRXZJOVDD-SKCUWOTOSA-N
SMILES
O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2CC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
Aliases
BDBM50311799 (preferred) (1R,5R)-3-(4-(3-(2-chloro-3,6-difluorophenoxy)propyl)phenyl)-N-cyclopropyl-N-(2,3-dichlorobenzyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide (source_name) BDBM50311799 (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:BDBM50311799 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311799 Open - 10.1016/j.bmcl.2009.09.104 PMID: 19853442
PubChem CID46880059 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]2CC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051927/BDB051927.sdf RDKit 3D generation failed; generated from canonical SMILES by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051927/BDB051927.mol2 RDKit 3D generation failed; generated from canonical SMILES by Open Babel fallback
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051927/BDB051927.pdbqt RDKit 3D generation failed; generated from canonical SMILES by Open Babel fallback
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051927/BDB051927.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051927/BDB051927.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50311799 IC50 0.55 nM Very high DOI: 10.1016/j.bmcl.2009.09.104
PMID: 19853442 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50311799 IC50 47 nM High DOI: 10.1016/j.bmcl.2009.09.104
PMID: 19853442 		1