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US10717742, Example Ib-161

E3L019258
Internal ID: BDB019258
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019258/BDB019258.sdf
Basic Properties
Compound ID
E3L019258
Internal ID
BDB019258
Molecular formula
C33H29Cl2FN4O3
Molecular weight
619.524000
Exact mass
618.160074
XLogP
7.0101
TPSA
87.4600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
43 / 8
Activity summary
IC50 unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
VZOXWGWWWOIBFC-YLHDPFPMSA-N
SMILES
Cc1cc2c(nc3n2CC[C@H]2[C@@H]3[C@H](c3cccc(Cl)c3F)[C@]3(C(=O)Nc4cc(Cl)ccc43)N2CC2CC2)c(C)c1C(=O)O
Aliases
BDBM454438 (preferred) US10717742, Example Ib-161 (source_name) BDBM454438 (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:BDBM454438 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454438 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129028797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(nc3n2CC[C@H]2[C@@H]3[C@H](c3cccc(Cl)c3F)[C@]3(C(=O)Nc4cc(Cl)ccc43)N2CC2CC2)c(C)c1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019258/BDB019258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019258/BDB019258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019258/BDB019258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019258/BDB019258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019258/BDB019258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454438 IC50 11 nM High DOI: 10.7270/Q2J67M16 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454438 IC50 11 nM High DOI: 10.7270/Q2SJ1PPW 1