< Back to small molecule database

BDBM35065

E3L001900
Internal ID: BDB001900
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001900/BDB001900.sdf
Basic Properties
Compound ID
E3L001900
Internal ID
BDB001900
Molecular formula
C47H75BrN10O10
Molecular weight
1020.081000
Exact mass
1018.485101
XLogP
4.6121
TPSA
305.0800
HBA / HBD
9 / 9
Rotatable bonds
34
Heavy atoms / rings
68 / 2
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
QKDNAMJGIDZDMM-UHFFFAOYSA-N
SMILES
COc1ccc(CCCNC(=O)N(CCC(N)=O)CC(CCC(=O)O)N(CC(CCCCN)N(CC(CCC(=O)O)NC(N)=O)C(=O)NCCCC(C)C)C(=O)NCCc2ccc(Br)cc2)cc1
Aliases
BDBM35065 (preferred) BDBM35065 (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:BDBM35065 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM35065 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM35065 Open - 10.1016/j.bmc.2009.10.032 PMID: 19880322
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCCNC(=O)N(CCC(N)=O)CC(CCC(=O)O)N(CC(CCCCN)N(CC(CCC(=O)O)NC(N)=O)C(=O)NCCCC(C)C)C(=O)NCCc2ccc(Br)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001900/BDB001900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001900/BDB001900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001900/BDB001900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001900/BDB001900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001900/BDB001900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM35065 IC50 >100000 nM Low DOI: 10.1016/j.bmc.2009.10.032
PMID: 19880322 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM35065 IC50 >100000 nM Low DOI: 10.1016/j.bmc.2009.10.032
PMID: 19880322 		1