< Back to small molecule database

BDBM135284

E3L005800
Internal ID: BDB005800
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005800/BDB005800.sdf
Basic Properties
Compound ID
E3L005800
Internal ID
BDB005800
Molecular formula
C29H34ClN7O3
Molecular weight
564.090000
Exact mass
563.241166
XLogP
5.6350
TPSA
114.9600
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
40 / 7
Activity summary
IC50 unknown 1.00000000 nM
4 activity record(s) imported
InChIKey
DKACUGXPMJISHM-LPYVOSKBSA-N
SMILES
CC([C@H]1CC[C@H](C)CC1)n1c(N2CCO[C@@H]3CCC[C@H]32)nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c21
Aliases
BDBM135284 (preferred) BDBM135284 (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:BDBM135284 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135284 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC([C@H]1CC[C@H](C)CC1)n1c(N2CCO[C@@H]3CCC[C@H]32)nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005800/BDB005800.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005800/BDB005800.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005800/BDB005800.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005800/BDB005800.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005800/BDB005800.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135284 IC50 2 nM Very high DOI: 10.7270/Q28G8JDZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135284 IC50 1 nM Very high DOI: 10.7270/Q28G8JDZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135284 IC50 1 nM Very high DOI: 10.7270/Q29C6W3K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135284 IC50 2 nM Very high DOI: 10.7270/Q29C6W3K 1