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BDBM227335

E3L011036
Internal ID: BDB011036
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011036/BDB011036.sdf
Basic Properties
Compound ID
E3L011036
Internal ID
BDB011036
Molecular formula
C28H28ClN7O3
Molecular weight
546.031000
Exact mass
545.194215
XLogP
5.4471
TPSA
124.6100
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 4.21600000 nM
2 activity record(s) imported
InChIKey
WIHYOFCDDPRAMS-XEDXNJDHSA-N
SMILES
COC(c1ccccc1)c1nc2nc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM227335 (preferred) BDBM227335 (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:BDBM227335 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227335 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(c1ccccc1)c1nc2nc(-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/BDB011036/BDB011036.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011036/BDB011036.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011036/BDB011036.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011036/BDB011036.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011036/BDB011036.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM227335 IC50 9.768 nM Very high DOI: 10.7270/Q2RF5X1F 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM227335 IC50 4.216 nM Very high DOI: 10.7270/Q2RF5X1F 1