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US10576064, Example I-181

E3L018013
Internal ID: BDB018013
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB018013/BDB018013.sdf
Basic Properties
Compound ID
E3L018013
Internal ID
BDB018013
Molecular formula
C32H29Cl2N3O5
Molecular weight
606.506000
Exact mass
605.148426
XLogP
5.7787
TPSA
99.1800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 92.00000000 nM
1 activity record(s) imported
InChIKey
CKOPLNQGWUOZKS-GUGCCZFXSA-N
SMILES
COc1cc(C(=O)O)ccc1N1CC[C@H]2[C@@H](C1=O)[C@H](c1cccc(Cl)c1)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
Aliases
BDBM431983 (preferred) US10576064, Example I-181 (source_name) BDBM431983 (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:BDBM431983 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM431983 Open - 10.7270/Q2NC63KF
PubChem CID118636512 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)O)ccc1N1CC[C@H]2[C@@H](C1=O)[C@H](c1cccc(Cl)c1)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018013/BDB018013.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018013/BDB018013.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018013/BDB018013.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018013/BDB018013.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018013/BDB018013.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM431983 IC50 92 nM High DOI: 10.7270/Q2NC63KF 1