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US10717742, Example Ib-236

E3L019313
Internal ID: BDB019313
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019313/BDB019313.sdf
Basic Properties
Compound ID
E3L019313
Internal ID
BDB019313
Molecular formula
C34H32Cl2FN5O3
Molecular weight
648.566000
Exact mass
647.186623
XLogP
6.4055
TPSA
79.7000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
45 / 8
Activity summary
IC50 unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
HKHDQJOWZDWLQF-QEFYAOKTSA-N
SMILES
COc1cc2c(cc1C(=O)N(C)C)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
Aliases
BDBM454499 (preferred) US10717742, Example Ib-236 (source_name) BDBM454499 (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:BDBM454499 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454499 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129264207 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1C(=O)N(C)C)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/BDB019313/BDB019313.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019313/BDB019313.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019313/BDB019313.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019313/BDB019313.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019313/BDB019313.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454499 IC50 5 nM Very high DOI: 10.7270/Q2J67M16 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454499 IC50 5 nM Very high DOI: 10.7270/Q2SJ1PPW 1