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BDBM30628

E3L001316
Internal ID: BDB001316
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001316/BDB001316.sdf
Basic Properties
Compound ID
E3L001316
Internal ID
BDB001316
Molecular formula
C30H40ClNO4
Molecular weight
514.106000
Exact mass
513.264586
XLogP
6.7198
TPSA
59.0000
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 7.70000000 nM
1 activity record(s) imported
InChIKey
POQWQMZNFOMKID-UHFFFAOYSA-N
SMILES
CCCC(C)(O)C1CCC(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)CC1
Aliases
BDBM30628 (preferred) 1-(4-Chlorophenyl)-2-[4-(2-hydroxypentan-2-yl)cyclohexyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (source_name) BDBM30628 (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:BDBM30628 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM30628 Open - 10.7270/Q2RF5SR6
PubChem CID71145846 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(C)(O)C1CCC(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001316/BDB001316.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001316/BDB001316.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001316/BDB001316.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001316/BDB001316.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001316/BDB001316.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM30628 IC50 7.7 nM Very high DOI: 10.7270/Q2RF5SR6 1