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BDBM215128

E3L009618
Internal ID: BDB009618
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009618/BDB009618.sdf
Basic Properties
Compound ID
E3L009618
Internal ID
BDB009618
Molecular formula
C27H31Cl2N3O2
Molecular weight
500.470000
Exact mass
499.179333
XLogP
6.9169
TPSA
69.2200
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 580.00000000 nM
2 activity record(s) imported
InChIKey
TZKWWFDFKYPIMR-HYZYYIOASA-N
SMILES
CCC(CC)N1C(=O)[C@@](C)(Cc2cc(O)n[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215128 (preferred) (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-((3-hydroxy-1H-pyrazol-5-yl)methyl)-3-methyl-1-(pentan-3-yl)piperidin-2-one (source_name) BDBM215128 (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:BDBM215128 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215128 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID56591461 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CC)N1C(=O)[C@@](C)(Cc2cc(O)n[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009618/BDB009618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009618/BDB009618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009618/BDB009618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009618/BDB009618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009618/BDB009618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215128 IC50 580 nM Moderate DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215128 IC50 580 nM Moderate DOI: 10.7270/Q20P1232 1