< Back to small molecule database

BDBM224045

E3L010485
Internal ID: BDB010485
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010485/BDB010485.sdf
Basic Properties
Compound ID
E3L010485
Internal ID
BDB010485
Molecular formula
C31H44N6O2S
Molecular weight
564.800000
Exact mass
564.324646
XLogP
5.9585
TPSA
91.1600
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
WDLPUCFAGHDCDL-BFEDCFETSA-N
SMILES
CC[S+]([O-])c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(N1CCOC[C@H]1c1ccccc1)n2C[C@H]1CC[C@H](C)CC1
Aliases
BDBM224045 (preferred) BDBM224045 (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:BDBM224045 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224045 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[S+]([O-])c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(N1CCOC[C@H]1c1ccccc1)n2C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010485/BDB010485.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010485/BDB010485.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010485/BDB010485.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010485/BDB010485.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010485/BDB010485.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224045 IC50 12 nM High DOI: 10.7270/Q2RF5X1F 1