< Back to small molecule database

BDBM192237

E3L008083
Internal ID: BDB008083
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008083/BDB008083.sdf
Basic Properties
Compound ID
E3L008083
Internal ID
BDB008083
Molecular formula
C33H44ClN5O5
Molecular weight
626.198000
Exact mass
625.303097
XLogP
4.1983
TPSA
124.7900
HBA / HBD
7 / 4
Rotatable bonds
15
Heavy atoms / rings
44 / 4
Activity summary
Ki unknown 11000.00000000 nM
1 activity record(s) imported
InChIKey
YGHPSLPKTNEEMH-SCBLGKRXSA-N
SMILES
CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(N[C@H](CC(C)C)C(=O)NCCCN1CCOCC1)C(=O)NCc1ccccc1
Aliases
BDBM192237 (preferred) ethyl 3-[2-(benzylamino)-1-[[(2R)-4-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (source_name) BDBM192237 (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:BDBM192237 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192237 Open - 10.7270/Q2DR2T9N
PubChem CID56941383 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)NCCCN1CCOCC1)C(=O)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008083/BDB008083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008083/BDB008083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008083/BDB008083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008083/BDB008083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008083/BDB008083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192237 Ki 11000 nM Low DOI: 10.7270/Q2DR2T9N 1