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BDBM50515644

E3L058737
Internal ID: BDB058737
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058737/BDB058737.sdf
Basic Properties
Compound ID
E3L058737
Internal ID
BDB058737
Molecular formula
C37H38ClN3O5
Molecular weight
640.180000
Exact mass
639.249999
XLogP
7.2733
TPSA
111.7300
HBA / HBD
4 / 3
Rotatable bonds
10
Heavy atoms / rings
46 / 8
Activity summary
Ki unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
MWAGCBXSLRYTRA-UHFFFAOYSA-N
SMILES
CC(=O)N(Cc1ccc(OCc2ccccc2)cc1)C(C(=O)NC12CC3CC(CC(C3)C1)C2)c1c(C(=O)O)[nH]c2cc(Cl)ccc12
Aliases
BDBM50515644 (preferred) 3-[1-[acetyl-[(4-phenylmethoxyphenyl)methyl]amino]-2-(1-adamantylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (source_name) BDBM50515644 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50515644 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515644 Open - 10.1016/j.ejmech.2019.111588 PMID: 31421630
PubChem CID155542750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N(Cc1ccc(OCc2ccccc2)cc1)C(C(=O)NC12CC3CC(CC(C3)C1)C2)c1c(C(=O)O)[nH]c2cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058737/BDB058737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058737/BDB058737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058737/BDB058737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058737/BDB058737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058737/BDB058737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50515644 Ki 2300 nM Low DOI: 10.1016/j.ejmech.2019.111588
PMID: 31421630 		1