< Back to small molecule database

BDBM192168

E3L008029
Internal ID: BDB008029
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008029/BDB008029.sdf
Basic Properties
Compound ID
E3L008029
Internal ID
BDB008029
Molecular formula
C24H26Cl2N4O4
Molecular weight
505.402000
Exact mass
504.133111
XLogP
4.6608
TPSA
104.3900
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 3
Activity summary
Ki unknown 2700.00000000 nM
1 activity record(s) imported
InChIKey
ZFWGUZZIDPODIB-UHFFFAOYSA-N
SMILES
CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(Cl)nc1
Aliases
BDBM192168 (preferred) ethyl 3-[2-(tert-butylamino)-1-[(6-chloro-3-pyridinyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (source_name) BDBM192168 (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:BDBM192168 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192168 Open - 10.7270/Q2DR2T9N
PubChem CID56943016 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(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(Cl)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008029/BDB008029.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008029/BDB008029.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008029/BDB008029.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008029/BDB008029.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008029/BDB008029.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192168 Ki 2700 nM Low DOI: 10.7270/Q2DR2T9N 1