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BDBM135412

E3L005895
Internal ID: BDB005895
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005895/BDB005895.sdf
Basic Properties
Compound ID
E3L005895
Internal ID
BDB005895
Molecular formula
C27H32ClFN8O
Molecular weight
539.059000
Exact mass
538.237164
XLogP
5.0001
TPSA
97.5200
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
SBGYEFPPMMJYBQ-ZWOKBUDYSA-N
SMILES
Cn1[nH]c(-c2cc3nc(N4CCC[C@H]4CF)n(C[C@H]4CC[C@H](C)CC4)c3c(-c3cncc(Cl)c3)n2)nc1=O
Aliases
BDBM135412 (preferred) BDBM135412 (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:BDBM135412 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135412 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1[nH]c(-c2cc3nc(N4CCC[C@H]4CF)n(C[C@H]4CC[C@H](C)CC4)c3c(-c3cncc(Cl)c3)n2)nc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005895/BDB005895.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005895/BDB005895.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005895/BDB005895.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005895/BDB005895.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005895/BDB005895.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135412 IC50 20 nM High DOI: 10.7270/Q29C6W3K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135412 IC50 20 nM High DOI: 10.7270/Q28G8JDZ 1