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BDBM17786

E3L000247
Internal ID: BDB000247
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000247/BDB000247.sdf
Basic Properties
Compound ID
E3L000247
Internal ID
BDB000247
Molecular formula
C31H42N4O2
Molecular weight
502.703000
Exact mass
502.330777
XLogP
6.7609
TPSA
71.1600
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 2700.00000000 nM
1 activity record(s) imported
InChIKey
JKQCQYBXDQPJNC-LJAQVGFWSA-N
SMILES
CN(C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1
Aliases
BDBM17786 (preferred) (4s)-4-(2-Amino-6-Phenoxyquinazolin-3(4h)-Yl)-N,4-Dicyclohexyl-N-Methylbutanamide (source_name) BDBM17786 (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:BDBM17786 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17786 Open - 10.1021/jm0705408 PMID: 17685503
PubChem CID16741239 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000247/BDB000247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000247/BDB000247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000247/BDB000247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000247/BDB000247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000247/BDB000247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17786 IC50 2700 nM Low DOI: 10.1021/jm0705408
PMID: 17685503 		1