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US10717742, Example Ib-247

E3L019322
Internal ID: BDB019322
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019322/BDB019322.sdf
Basic Properties
Compound ID
E3L019322
Internal ID
BDB019322
Molecular formula
C30H26Cl2FN5O
Molecular weight
562.476000
Exact mass
561.149844
XLogP
6.2773
TPSA
76.1800
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
39 / 8
Activity summary
IC50 unknown 27.00000000 nM
2 activity record(s) imported
InChIKey
JSHQYIJKZVUJGY-YRIIQKNPSA-N
SMILES
Nc1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
Aliases
BDBM454509 (preferred) US10717742, Example Ib-247 (source_name) BDBM454509 (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:BDBM454509 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454509 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129028617 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019322/BDB019322.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019322/BDB019322.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019322/BDB019322.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019322/BDB019322.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019322/BDB019322.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454509 IC50 27 nM High DOI: 10.7270/Q2J67M16 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454509 IC50 27 nM High DOI: 10.7270/Q2SJ1PPW 1