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BDBM192239

E3L008085
Internal ID: BDB008085
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008085/BDB008085.sdf
Basic Properties
Compound ID
E3L008085
Internal ID
BDB008085
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 900.00000000 nM
1 activity record(s) imported
InChIKey
VRQFWSWBTGHUMK-UHFFFAOYSA-N
SMILES
CC(C)CC(NC(C(=O)NCc1ccccc1)c1c(C(=O)NO)[nH]c2cc(Cl)ccc12)C(=O)NO
Aliases
BDBM192239 (preferred) 3-[2-(benzylamino)-1-[[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-chloro-N-hydroxy-1H-indole-2-carboxamide (source_name) BDBM192239 (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:BDBM192239 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192239 Open - 10.7270/Q2DR2T9N
PubChem CID56941384 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(NC(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/BDB008085/BDB008085.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008085/BDB008085.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008085/BDB008085.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008085/BDB008085.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008085/BDB008085.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192239 Ki 900 nM Moderate DOI: 10.7270/Q2DR2T9N 1