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BDBM156660

E3L007079
Internal ID: BDB007079
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007079/BDB007079.sdf
Basic Properties
Compound ID
E3L007079
Internal ID
BDB007079
Molecular formula
C21H19N3OS
Molecular weight
361.470000
Exact mass
361.124883
XLogP
5.2152
TPSA
58.0400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
HMRFJTICBMUXDH-UHFFFAOYSA-N
SMILES
Cc1ccnc(NC(c2ccc3cccnc3c2O)c2sccc2C)c1
Aliases
BDBM156660 (preferred) 7-{[(4-Methylpyridin-2-yl)amino](3-methylthiophen-2-yl)methyl}quinolin-8-ol (source_name) BDBM156660 (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:BDBM156660 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156660 Open - 10.7270/Q26M35KH
PubChem CID2895553 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccnc(NC(c2ccc3cccnc3c2O)c2sccc2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007079/BDB007079.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007079/BDB007079.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007079/BDB007079.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007079/BDB007079.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007079/BDB007079.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM156660 IC50 2000 nM Low DOI: 10.7270/Q26M35KH 1