< Back to small molecule database

BDBM224264

E3L010689
Internal ID: BDB010689
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010689/BDB010689.sdf
Basic Properties
Compound ID
E3L010689
Internal ID
BDB010689
Molecular formula
C32H43N9O4S
Molecular weight
649.822000
Exact mass
649.315872
XLogP
4.4193
TPSA
155.1400
HBA / HBD
10 / 2
Rotatable bonds
9
Heavy atoms / rings
46 / 7
Activity summary
IC50 unknown 1.85900000 nM
1 activity record(s) imported
InChIKey
JPXMCAWABSTAQN-XAISMOLKSA-N
SMILES
C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(N3CCN(S(C)(=O)=O)C[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
Aliases
BDBM224264 (preferred) BDBM224264 (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:BDBM224264 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224264 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(N3CCN(S(C)(=O)=O)C[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010689/BDB010689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010689/BDB010689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010689/BDB010689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010689/BDB010689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010689/BDB010689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224264 IC50 1.859 nM Very high DOI: 10.7270/Q2RF5X1F 1