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BDBM215111

E3L009601
Internal ID: BDB009601
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009601/BDB009601.sdf
Basic Properties
Compound ID
E3L009601
Internal ID
BDB009601
Molecular formula
C24H22Cl2N2O4
Molecular weight
473.356000
Exact mass
472.095663
XLogP
4.6578
TPSA
86.7100
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 90.00000000 nM
2 activity record(s) imported
InChIKey
BJYAVSZQIJEQQR-ZCLJVBCSSA-N
SMILES
O=C(O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@]2(C(=O)Nc3cc(Cl)ccc32)N(CC2CC2)C1=O
Aliases
BDBM215111 (preferred) (rac) 2-((2'S,3'R,5'R)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,6'-dioxospiro[indoline-3,2'-piperidine]-5'-yl)acetic acid (source_name) BDBM215111 (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:BDBM215111 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215111 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID58573270 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@]2(C(=O)Nc3cc(Cl)ccc32)N(CC2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009601/BDB009601.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009601/BDB009601.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009601/BDB009601.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009601/BDB009601.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009601/BDB009601.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215111 IC50 90 nM High DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215111 IC50 90 nM High DOI: 10.7270/Q20P1232 1