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BDBM47303

E3L002893
Internal ID: BDB002893
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002893/BDB002893.sdf
Basic Properties
Compound ID
E3L002893
Internal ID
BDB002893
Molecular formula
C21H16ClN3O
Molecular weight
361.832000
Exact mass
361.098190
XLogP
5.1903
TPSA
58.0400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 18000.00000000 nM
1 activity record(s) imported
InChIKey
RGPCTXYEMALQFR-UHFFFAOYSA-N
SMILES
Oc1c(C(Nc2ccccn2)c2ccccc2Cl)ccc2cccnc12
Aliases
BDBM47303 (preferred) 7-[(2-Chlorophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol (source_name) BDBM47303 (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:BDBM47303 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM47303 Open - 10.7270/Q26M35KH
PubChem CID4986404 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1c(C(Nc2ccccn2)c2ccccc2Cl)ccc2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002893/BDB002893.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002893/BDB002893.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002893/BDB002893.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002893/BDB002893.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002893/BDB002893.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM47303 IC50 18000 nM Low DOI: 10.7270/Q26M35KH 1