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BDBM50041056

E3L044789
Internal ID: BDB044789
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044789/BDB044789.sdf
Basic Properties
Compound ID
E3L044789
Internal ID
BDB044789
Molecular formula
C27H28Cl2FN3O3
Molecular weight
532.443000
Exact mass
531.149175
XLogP
4.4204
TPSA
90.4600
HBA / HBD
4 / 4
Rotatable bonds
3
Heavy atoms / rings
36 / 6
Activity summary
Ki unknown 234.00000000 nM
2 activity record(s) imported
InChIKey
LLFXNWVWHLQBCF-KXQGRALWSA-N
SMILES
O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM50041056 (preferred) BDBM50041056 (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:BDBM50041056 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50041056 Open - 10.1021/jm501541j PMID: 25496041
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044789/BDB044789.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044789/BDB044789.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044789/BDB044789.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044789/BDB044789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044789/BDB044789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50041056 IC50 1719 nM Low DOI: 10.1021/jm501541j
PMID: 25496041 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50041056 Ki 234 nM Moderate DOI: 10.1021/jm501541j
PMID: 25496041 		1