< Back to small molecule database

BDBM130035

E3L005527
Internal ID: BDB005527
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005527/BDB005527.sdf
Basic Properties
Compound ID
E3L005527
Internal ID
BDB005527
Molecular formula
C27H24Cl2FN5O4
Molecular weight
572.424000
Exact mass
571.118938
XLogP
5.7604
TPSA
91.6000
HBA / HBD
7 / 0
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.08900000 nM
2 activity record(s) imported
InChIKey
DGLXELIGVRDJBG-PEBXRYMYSA-N
SMILES
COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1[C@H](c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O
Aliases
BDBM130035 (preferred) (4S)-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-4H-pyrrolo[3,4-d]imidazol-6-one (source_name) BDBM130035 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM130035 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM130035 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130035 Open - 10.7270/Q29P309G
PubChem CID71678258 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1[C@H](c1ccc(Cl)cc1)N(c1ccc(F)c(Cl)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005527/BDB005527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005527/BDB005527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005527/BDB005527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005527/BDB005527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005527/BDB005527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM130035 IC50 0.089 nM Very high DOI: 10.7270/Q29P309G 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM130035 IC50 950 nM Moderate DOI: 10.7270/Q29P309G 1