< Back to small molecule database

BDBM135418

E3L005901
Internal ID: BDB005901
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005901/BDB005901.sdf
Basic Properties
Compound ID
E3L005901
Internal ID
BDB005901
Molecular formula
C28H33ClN6O3
Molecular weight
537.064000
Exact mass
536.230267
XLogP
6.3649
TPSA
111.7200
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
PJGMHURMTNPVFZ-RNFMHXQYSA-N
SMILES
CCOC(c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C(C)[C@H]1CC[C@H](C)CC1)C1CC1
Aliases
BDBM135418 (preferred) BDBM135418 (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:BDBM135418 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135418 Open - 10.7270/Q29C6W3K
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C(C)[C@H]1CC[C@H](C)CC1)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005901/BDB005901.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005901/BDB005901.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005901/BDB005901.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005901/BDB005901.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005901/BDB005901.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135418 IC50 2 nM Very high DOI: 10.7270/Q29C6W3K 1