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BDBM156618

E3L007068
Internal ID: BDB007068
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007068/BDB007068.sdf
Basic Properties
Compound ID
E3L007068
Internal ID
BDB007068
Molecular formula
C24H22ClN3O3
Molecular weight
435.911000
Exact mass
435.134969
XLogP
5.5159
TPSA
76.5000
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 26000.00000000 nM
1 activity record(s) imported
InChIKey
NPDAPYIBNMGBAK-UHFFFAOYSA-N
SMILES
COc1ccc(C(Nc2cc(C)c(Cl)cn2)c2ccc3cccnc3c2O)cc1OC
Aliases
BDBM156618 (preferred) 7-[[(5-Chloro-4-methyl-2-pyridinyl)amino]-(3,4-dimethoxyphenyl)methyl]quinolin-8-ol (source_name) BDBM156618 (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:BDBM156618 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156618 Open - 10.7270/Q26M35KH
PubChem CID67987490 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(Nc2cc(C)c(Cl)cn2)c2ccc3cccnc3c2O)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007068/BDB007068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007068/BDB007068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007068/BDB007068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007068/BDB007068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007068/BDB007068.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM156618 IC50 26000 nM Low DOI: 10.7270/Q26M35KH 1