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BDBM215118

E3L009608
Internal ID: BDB009608
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009608/BDB009608.sdf
Basic Properties
Compound ID
E3L009608
Internal ID
BDB009608
Molecular formula
C29H34Cl2N2O3
Molecular weight
529.508000
Exact mass
528.194648
XLogP
6.4076
TPSA
60.8500
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
RPHPVZZUKUZDNH-ONDZYYNLSA-N
SMILES
O=C(O)C[C@@]1(CCN2CCCC2)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
Aliases
BDBM215118 (preferred) 2-((3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxo-3-(2-(pyrrolidin-1-yl)ethyl)piperidin-3-yl)acetic acid (source_name) BDBM215118 (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:BDBM215118 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215118 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID56591151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C[C@@]1(CCN2CCCC2)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009608/BDB009608.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009608/BDB009608.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009608/BDB009608.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009608/BDB009608.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009608/BDB009608.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215118 IC50 60 nM High DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215118 IC50 60 nM High DOI: 10.7270/Q29022M2 1