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BDBM156621

E3L007071
Internal ID: BDB007071
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007071/BDB007071.sdf
Basic Properties
Compound ID
E3L007071
Internal ID
BDB007071
Molecular formula
C24H21Cl2N3O4
Molecular weight
486.355000
Exact mass
485.090912
XLogP
5.8695
TPSA
85.7300
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 18000.00000000 nM
1 activity record(s) imported
InChIKey
UPCSPJGTUWHCAE-UHFFFAOYSA-N
SMILES
COc1ccc(C(Nc2cc(Cl)c(Cl)cn2)c2ccc3cccnc3c2O)c(OC)c1OC
Aliases
BDBM156621 (preferred) 7-[[(4,5-Dichloro-2-pyridinyl)amino]-(2,3,4-trimethoxyphenyl)methyl]quinolin-8-ol (source_name) BDBM156621 (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:BDBM156621 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156621 Open - 10.7270/Q26M35KH
PubChem CID67987486 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(Nc2cc(Cl)c(Cl)cn2)c2ccc3cccnc3c2O)c(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007071/BDB007071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007071/BDB007071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007071/BDB007071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007071/BDB007071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007071/BDB007071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM156621 IC50 18000 nM Low DOI: 10.7270/Q26M35KH 1