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BDBM50513206

E3L058576
Internal ID: BDB058576
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058576/BDB058576.sdf
Basic Properties
Compound ID
E3L058576
Internal ID
BDB058576
Molecular formula
C24H28ClN5O5
Molecular weight
501.971000
Exact mass
501.177897
XLogP
2.8075
TPSA
155.5800
HBA / HBD
6 / 7
Rotatable bonds
10
Heavy atoms / rings
35 / 3
Activity summary
Ki unknown 1.20000000 nM
2 activity record(s) imported
InChIKey
VRQFWSWBTGHUMK-ICSRJNTNSA-N
SMILES
CC(C)C[C@H](N[C@H](C(=O)NCc1ccccc1)c1c(C(=O)NO)[nH]c2cc(Cl)ccc12)C(=O)NO
Aliases
BDBM50513206 (preferred) 3-[(1S)-2-(benzylamino)-1-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-chloro-N-hydroxy-1H-indole-2-carboxamide (source_name) BDBM50513206 (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:BDBM50513206 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513206 Open - 10.1016/j.ejmech.2019.05.018 PMID: 31100649
PubChem CID155553441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](N[C@H](C(=O)NCc1ccccc1)c1c(C(=O)NO)[nH]c2cc(Cl)ccc12)C(=O)NO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058576/BDB058576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058576/BDB058576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058576/BDB058576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058576/BDB058576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058576/BDB058576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50513206 IC50 1.2 nM Very high DOI: 10.1016/j.ejmech.2019.05.018
PMID: 31100649 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50513206 Ki 1.2 nM Very high DOI: 10.1016/j.ejmech.2019.05.018
PMID: 31100649 		1