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BDBM192233

E3L008079
Internal ID: BDB008079
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008079/BDB008079.sdf
Basic Properties
Compound ID
E3L008079
Internal ID
BDB008079
Molecular formula
C32H42ClN5O5
Molecular weight
612.171000
Exact mass
611.287447
XLogP
3.8082
TPSA
124.7900
HBA / HBD
7 / 4
Rotatable bonds
14
Heavy atoms / rings
43 / 4
Activity summary
Ki unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
COOSUMPUMITVBK-QODXOHEASA-N
SMILES
CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1)C(=O)NCc1ccccc1
Aliases
BDBM192233 (preferred) ethyl 3-[2-(benzylamino)-1-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (source_name) BDBM192233 (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:BDBM192233 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192233 Open - 10.7270/Q2DR2T9N
PubChem CID56941528 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1)C(=O)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008079/BDB008079.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008079/BDB008079.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008079/BDB008079.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008079/BDB008079.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008079/BDB008079.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192233 Ki 10000 nM Low DOI: 10.7270/Q2DR2T9N 1