< Back to small molecule database

BDBM130030

E3L005522
Internal ID: BDB005522
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005522/BDB005522.sdf
Basic Properties
Compound ID
E3L005522
Internal ID
BDB005522
Molecular formula
C31H29ClFN7O3
Molecular weight
602.070000
Exact mass
601.200444
XLogP
5.3047
TPSA
120.4000
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 0.31900000 nM
1 activity record(s) imported
InChIKey
NQVJVPPOCXEUDP-DQUNLGLBSA-N
SMILES
COc1nc(N2CCC[C@H](O)C2)ncc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM130030 (preferred) 4-[5-(3-chloro-2-fluorophenyl)-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile (source_name) BDBM130030 (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:BDBM130030 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130030 Open - 10.7270/Q29P309G
PubChem CID71678263 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N2CCC[C@H](O)C2)ncc1-c1nc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005522/BDB005522.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005522/BDB005522.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005522/BDB005522.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005522/BDB005522.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005522/BDB005522.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM130030 IC50 0.319 nM Very high DOI: 10.7270/Q29P309G 1