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BDBM156479

E3L007055
Internal ID: BDB007055
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007055/BDB007055.sdf
Basic Properties
Compound ID
E3L007055
Internal ID
BDB007055
Molecular formula
C21H14Cl3N3O
Molecular weight
430.722000
Exact mass
429.020245
XLogP
6.4971
TPSA
58.0400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 9000.00000000 nM
1 activity record(s) imported
InChIKey
VFGQAVMHLLILFS-UHFFFAOYSA-N
SMILES
Oc1c(C(Nc2ccc(Cl)cn2)c2ccc(Cl)c(Cl)c2)ccc2cccnc12
Aliases
BDBM156479 (preferred) 7-[[(5-Chloro-2-pyridinyl)amino]-(3,4-dichlorophenyl)methyl]quinolin-8-ol (source_name) BDBM156479 (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:BDBM156479 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156479 Open - 10.7270/Q26M35KH
PubChem CID58543186 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1c(C(Nc2ccc(Cl)cn2)c2ccc(Cl)c(Cl)c2)ccc2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007055/BDB007055.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007055/BDB007055.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007055/BDB007055.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007055/BDB007055.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007055/BDB007055.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM156479 IC50 9000 nM Low DOI: 10.7270/Q26M35KH 1