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BDBM156655

E3L007078
Internal ID: BDB007078
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007078/BDB007078.sdf
Basic Properties
Compound ID
E3L007078
Internal ID
BDB007078
Molecular formula
C19H15N3OS
Molecular weight
333.416000
Exact mass
333.093583
XLogP
4.5984
TPSA
58.0400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
YXIFQESPJHWOSI-UHFFFAOYSA-N
SMILES
Oc1c(C(Nc2cccnc2)c2cccs2)ccc2cccnc12
Aliases
BDBM156655 (preferred) 7-[(Pyridin-3-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol (source_name) BDBM156655 (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:BDBM156655 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156655 Open - 10.7270/Q26M35KH
PubChem CID2977733 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1c(C(Nc2cccnc2)c2cccs2)ccc2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007078/BDB007078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007078/BDB007078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007078/BDB007078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007078/BDB007078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007078/BDB007078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM156655 IC50 1500 nM Low DOI: 10.7270/Q26M35KH 1