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US10576064, Example I-92

E3L018003
Internal ID: BDB018003
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB018003/BDB018003.sdf
Basic Properties
Compound ID
E3L018003
Internal ID
BDB018003
Molecular formula
C29H25Cl2FN4O2
Molecular weight
551.449000
Exact mass
550.133860
XLogP
5.6060
TPSA
65.5400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
38 / 7
Activity summary
IC50 unknown 193.00000000 nM
1 activity record(s) imported
InChIKey
TXHYCYFXLLTZPN-APSVEGKFSA-N
SMILES
O=C1[C@@H]2[C@H](CCN1c1ccncc1)N(CC1CC1)[C@@]1(C(=O)Nc3cc(Cl)ccc31)[C@H]2c1cccc(Cl)c1F
Aliases
BDBM431971 (preferred) US10576064, Example I-92 (source_name) BDBM431971 (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:BDBM431971 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM431971 Open - 10.7270/Q2NC63KF
PubChem CID118636466 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1[C@@H]2[C@H](CCN1c1ccncc1)N(CC1CC1)[C@@]1(C(=O)Nc3cc(Cl)ccc31)[C@H]2c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018003/BDB018003.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018003/BDB018003.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018003/BDB018003.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018003/BDB018003.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018003/BDB018003.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM431971 IC50 193 nM Moderate DOI: 10.7270/Q2NC63KF 1