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BDBM218576

E3L010012
Internal ID: BDB010012
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010012/BDB010012.sdf
Basic Properties
Compound ID
E3L010012
Internal ID
BDB010012
Molecular formula
C33H40ClN7O3
Molecular weight
618.182000
Exact mass
617.288116
XLogP
5.4283
TPSA
108.6400
HBA / HBD
8 / 2
Rotatable bonds
12
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 507.00000000 nM
1 activity record(s) imported
InChIKey
GSAKZFZWVCBHRV-JOCHJYFZSA-N
SMILES
Cc1ccc(OCCCN2CCN(C)CC2)c(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(Cl)cc2)c1
Aliases
BDBM218576 (preferred) (r)-7-(4-Chlorobenzyl)-6-(1-cyclopropylethyl-amino)-8-(5-methyl-2-(3-(4-methylpiperazin-1-yl)propoxy)phenyl)-7h-purine-2-carboxylic acid (source_name) BDBM218576 (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:BDBM218576 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218576 Open - 10.7270/Q2RF5X1F
PubChem CID90325031 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OCCCN2CCN(C)CC2)c(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(Cl)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010012/BDB010012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010012/BDB010012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010012/BDB010012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010012/BDB010012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010012/BDB010012.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218576 IC50 507 nM Moderate DOI: 10.7270/Q2RF5X1F 1