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BDBM50023093

E3L044442
Internal ID: BDB044442
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044442/BDB044442.sdf
Basic Properties
Compound ID
E3L044442
Internal ID
BDB044442
Molecular formula
C50H65N7O7
Molecular weight
876.112000
Exact mass
875.494547
XLogP
5.8609
TPSA
203.6400
HBA / HBD
8 / 7
Rotatable bonds
19
Heavy atoms / rings
64 / 5
Activity summary
Ki unknown 120.00000000 nM
3 activity record(s) imported
InChIKey
JPVWOKQLLOKBLS-PWNZBVGMSA-N
SMILES
C=C1c2ccccc2CC(NC(=O)[C@H](CC(C)C)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c2ccccc21
Aliases
BDBM50023093 (preferred) Boc-Phe-His-Sta-Leu-10,11-dihydro-5H-dibenzo[a,d]-cycloheptenamide (source_name) BDBM50023093 (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:BDBM50023093 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023093 Open - 10.1021/jm00393a029 PMID: 3309316
PubChem CID44298059 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C1c2ccccc2CC(NC(=O)[C@H](CC(C)C)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044442/BDB044442.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044442/BDB044442.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044442/BDB044442.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044442/BDB044442.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044442/BDB044442.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023093 Ki 520 nM Moderate DOI: 10.1021/jm00393a029
PMID: 3309316 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023093 Ki 320 nM Moderate DOI: 10.1021/jm00393a029
PMID: 3309316 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023093 Ki 120 nM Moderate DOI: 10.1021/jm00393a029
PMID: 3309316 		1