< Back to small molecule database

BDBM135251

E3L005776
Internal ID: BDB005776
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005776/BDB005776.sdf
Basic Properties
Compound ID
E3L005776
Internal ID
BDB005776
Molecular formula
C31H40ClN7O4
Molecular weight
610.159000
Exact mass
609.283030
XLogP
5.5826
TPSA
124.1900
HBA / HBD
9 / 1
Rotatable bonds
10
Heavy atoms / rings
43 / 6
Activity summary
IC50 < 1.00000000 nM
2 activity record(s) imported
InChIKey
SYROLACRZJWBIO-HLFHMTEMSA-N
SMILES
COCCO[C@@H]1C[C@@H](C(C)C)N(c2nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)C1
Aliases
BDBM135251 (preferred) BDBM135251 (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:BDBM135251 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135251 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCO[C@@H]1C[C@@H](C(C)C)N(c2nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c3n2C[C@H]2CC[C@H](C)CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005776/BDB005776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005776/BDB005776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005776/BDB005776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005776/BDB005776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005776/BDB005776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135251 IC50 <1 nM Very high DOI: 10.7270/Q29C6W3K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135251 IC50 <1 nM Very high DOI: 10.7270/Q28G8JDZ 1