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BDBM135429

E3L005910
Internal ID: BDB005910
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005910/BDB005910.sdf
Basic Properties
Compound ID
E3L005910
Internal ID
BDB005910
Molecular formula
C28H22ClF4N7O3
Molecular weight
615.975000
Exact mass
615.140878
XLogP
5.4539
TPSA
114.9600
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 28.00000000 nM
4 activity record(s) imported
InChIKey
GLSFBVTZAQYFPB-FGZHOGPDSA-N
SMILES
O=c1[nH]c(-c2cc3nc(N4CCO[C@@H]5CCC[C@H]54)n(Cc4ccc(C(F)(F)F)c(F)c4)c3c(-c3cncc(Cl)c3)n2)no1
Aliases
BDBM135429 (preferred) BDBM135429 (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:BDBM135429 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135429 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(-c2cc3nc(N4CCO[C@@H]5CCC[C@H]54)n(Cc4ccc(C(F)(F)F)c(F)c4)c3c(-c3cncc(Cl)c3)n2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005910/BDB005910.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005910/BDB005910.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005910/BDB005910.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005910/BDB005910.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005910/BDB005910.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135429 IC50 28 nM High DOI: 10.7270/Q29C6W3K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135429 IC50 244 nM Moderate DOI: 10.7270/Q28G8JDZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135429 IC50 28 nM High DOI: 10.7270/Q28G8JDZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135429 IC50 244 nM Moderate DOI: 10.7270/Q29C6W3K 1