< Back to small molecule database

BDBM50403369

E3L055196
Internal ID: BDB055196
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055196/BDB055196.sdf
Basic Properties
Compound ID
E3L055196
Internal ID
BDB055196
Molecular formula
C33H38Cl2N8O2
Molecular weight
649.627000
Exact mass
648.249478
XLogP
5.9087
TPSA
125.1700
HBA / HBD
6 / 3
Rotatable bonds
13
Heavy atoms / rings
45 / 5
Activity summary
Ki unknown 620.00000000 nM
3 activity record(s) imported
InChIKey
DGYXXVVLRDGURB-UHFFFAOYSA-N
SMILES
CC(C)N(CC(N)=O)C(=O)c1cc2c(N(C)C)nc(NCCc3c[nH]c4ccccc34)nc2n1CCCc1ccc(Cl)cc1Cl
Aliases
BDBM50403369 (preferred) N-(2-amino-2-oxoethyl)-7-[3-(2,4-dichlorophenyl)propyl]-4-(dimethylamino)-2-[2-(1H-indol-3-yl)ethylamino]-N-propan-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide (source_name) BDBM50403369 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50403369 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50403369 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50403369 Open - 10.7270/Q2DV1Q2X PMID: 34286973
PubChem CID171342552 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N(CC(N)=O)C(=O)c1cc2c(N(C)C)nc(NCCc3c[nH]c4ccccc34)nc2n1CCCc1ccc(Cl)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055196/BDB055196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055196/BDB055196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055196/BDB055196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055196/BDB055196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055196/BDB055196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50403369 Ki 54000 nM Low DOI: 10.7270/Q2DV1Q2X
PMID: 34286973 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50403369 Ki 620 nM Moderate DOI: 10.7270/Q2DV1Q2X
PMID: 34286973 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50403369 Ki 620 nM Moderate DOI: 10.7270/Q2DV1Q2X
PMID: 34286973 		1