< Back to small molecule database

BDBM135202

E3L005737
Internal ID: BDB005737
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005737/BDB005737.sdf
Basic Properties
Compound ID
E3L005737
Internal ID
BDB005737
Molecular formula
C27H32ClN7O4
Molecular weight
554.051000
Exact mass
553.220430
XLogP
4.1663
TPSA
124.1900
HBA / HBD
9 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
JAADWIRZYMCBKA-QDGJQWLKSA-N
SMILES
CO[C@H]1COC[C@@H]1N(C)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM135202 (preferred) BDBM135202 (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:BDBM135202 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135202 Open - 10.7270/Q29C6W3K
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1COC[C@@H]1N(C)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005737/BDB005737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005737/BDB005737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005737/BDB005737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005737/BDB005737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005737/BDB005737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135202 IC50 26 nM High DOI: 10.7270/Q29C6W3K 1