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BDBM215076

E3L009567
Internal ID: BDB009567
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009567/BDB009567.sdf
Basic Properties
Compound ID
E3L009567
Internal ID
BDB009567
Molecular formula
C26H27Cl2N3O3S
Molecular weight
532.493000
Exact mass
531.115018
XLogP
6.4887
TPSA
82.5300
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 100.00000000 nM
3 activity record(s) imported
InChIKey
QKWSPDVRXHNTCR-JITXHHKSSA-N
SMILES
CC[C@@H](CNc1nccs1)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215076 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-[(2S)-1-(1,3-thiazol-2-ylamino)butan-2-yl]piperidin-3-yl]acetic acid (source_name) BDBM215076 (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:BDBM215076 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215076 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID56591412 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CNc1nccs1)N1C(=O)[C@@H](CC(=O)O)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/BDB009567/BDB009567.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009567/BDB009567.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009567/BDB009567.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009567/BDB009567.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009567/BDB009567.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215076 IC50 100 nM High DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215076 IC50 4300 nM Low DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215076 IC50 100 nM High DOI: 10.7270/Q20P1232 1