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BDBM192191

E3L008043
Internal ID: BDB008043
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008043/BDB008043.sdf
Basic Properties
Compound ID
E3L008043
Internal ID
BDB008043
Molecular formula
C28H33ClN4O5
Molecular weight
541.048000
Exact mass
540.213948
XLogP
3.3925
TPSA
123.7600
HBA / HBD
6 / 4
Rotatable bonds
12
Heavy atoms / rings
38 / 4
Activity summary
Ki unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
ICXYXFXIBNFMOF-UHFFFAOYSA-N
SMILES
CC(C=O)CC(CN1CCOCC1)NC(C(=O)NCc1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12
Aliases
BDBM192191 (preferred) 3-[2-(benzylamino)-1-[(4-methyl-1-morpholin-4-yl-5-oxopentan-2-yl)amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (source_name) BDBM192191 (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:BDBM192191 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192191 Open - 10.7270/Q2DR2T9N
PubChem CID56941237 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C=O)CC(CN1CCOCC1)NC(C(=O)NCc1ccccc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008043/BDB008043.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008043/BDB008043.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008043/BDB008043.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008043/BDB008043.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008043/BDB008043.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192191 Ki 2000 nM Low DOI: 10.7270/Q2DR2T9N 1