< Back to small molecule database

BDBM224143

E3L010577
Internal ID: BDB010577
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010577/BDB010577.sdf
Basic Properties
Compound ID
E3L010577
Internal ID
BDB010577
Molecular formula
C29H30ClN7O2
Molecular weight
544.059000
Exact mass
543.214951
XLogP
5.9527
TPSA
105.7300
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 136.00000000 nM
1 activity record(s) imported
InChIKey
DUMXKRJFAYIXNJ-KESTWPANSA-N
SMILES
CN(Cc1ccccc1)c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cccc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM224143 (preferred) BDBM224143 (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:BDBM224143 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224143 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1ccccc1)c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cccc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010577/BDB010577.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010577/BDB010577.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010577/BDB010577.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010577/BDB010577.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010577/BDB010577.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM224143 IC50 136 nM Moderate DOI: 10.7270/Q2RF5X1F 1