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US10717742, Example Ib-59

E3L019225
Internal ID: BDB019225
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019225/BDB019225.sdf
Basic Properties
Compound ID
E3L019225
Internal ID
BDB019225
Molecular formula
C32H28Cl2FN5O2
Molecular weight
604.513000
Exact mass
603.160409
XLogP
6.6535
TPSA
79.2600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
42 / 8
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
JVDIKXQGLMGPAR-CKXMCULTSA-N
SMILES
CC(=O)Nc1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
Aliases
BDBM454401 (preferred) US10717742, Example Ib-59 (source_name) BDBM454401 (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:BDBM454401 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454401 Open - 10.7270/Q2SJ1PPW
PubChem CID129028591 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)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/BDB019225/BDB019225.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019225/BDB019225.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019225/BDB019225.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019225/BDB019225.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019225/BDB019225.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454401 IC50 15 nM High DOI: 10.7270/Q2SJ1PPW 1