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BDBM50008748 CHEMBL3236357

SMILES: CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1[C@@H]([C@H](C[C@](C)(Cc2ncc(CC(O)=O)s2)C1=O)c1cccc(Cl)c1)c1ccc(Cl)c(F)c1

InChI Key: InChIKey=HNLHOKSDTBAERS-CWIPYCOQSA-N

Data: 4 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50008748   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM50008748
PNG
(CHEMBL3236357)
Show SMILES CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1[C@@H]([C@H](C[C@](C)(Cc2ncc(CC(O)=O)s2)C1=O)c1cccc(Cl)c1)c1ccc(Cl)c(F)c1
Show InChI InChI=1S/C33H37Cl2FN2O5S2/c1-32(2,3)45(42,43)18-27(19-8-9-19)38-30(21-10-11-25(35)26(36)13-21)24(20-6-5-7-22(34)12-20)15-33(4,31(38)41)16-28-37-17-23(44-28)14-29(39)40/h5-7,10-13,17,19,24,27,30H,8-9,14-16,18H2,1-4H3,(H,39,40)/t24-,27-,30-,33-/m1/s1
PDB
MMDB

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PC cid
PC sid
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Similars

PDB
Article
PubMed
n/an/a 0.100n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum f...


J Med Chem 57: 2963-88 (2014)


Article DOI: 10.1021/jm401911v
BindingDB Entry DOI: 10.7270/Q2862J0J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM50008748
PNG
(CHEMBL3236357)
Show SMILES CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1[C@@H]([C@H](C[C@](C)(Cc2ncc(CC(O)=O)s2)C1=O)c1cccc(Cl)c1)c1ccc(Cl)c(F)c1
Show InChI InChI=1S/C33H37Cl2FN2O5S2/c1-32(2,3)45(42,43)18-27(19-8-9-19)38-30(21-10-11-25(35)26(36)13-21)24(20-6-5-7-22(34)12-20)15-33(4,31(38)41)16-28-37-17-23(44-28)14-29(39)40/h5-7,10-13,17,19,24,27,30H,8-9,14-16,18H2,1-4H3,(H,39,40)/t24-,27-,30-,33-/m1/s1
PDB
MMDB

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Article
PubMed
n/an/a 58n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 in human HCT116 cells expressing p53 assessed as upregulation of p21 mRNA expression after 7 hrs by quantitative RT-PCR anal...


J Med Chem 57: 2963-88 (2014)


Article DOI: 10.1021/jm401911v
BindingDB Entry DOI: 10.7270/Q2862J0J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
p53-Binding Protein HDMX


(Homo sapiens (human))
BDBM50008748
PNG
(CHEMBL3236357)
Show SMILES CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1[C@@H]([C@H](C[C@](C)(Cc2ncc(CC(O)=O)s2)C1=O)c1cccc(Cl)c1)c1ccc(Cl)c(F)c1
Show InChI InChI=1S/C33H37Cl2FN2O5S2/c1-32(2,3)45(42,43)18-27(19-8-9-19)38-30(21-10-11-25(35)26(36)13-21)24(20-6-5-7-22(34)12-20)15-33(4,31(38)41)16-28-37-17-23(44-28)14-29(39)40/h5-7,10-13,17,19,24,27,30H,8-9,14-16,18H2,1-4H3,(H,39,40)/t24-,27-,30-,33-/m1/s1
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to MDMX (unknown origin) assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addi...


J Med Chem 57: 2963-88 (2014)


Article DOI: 10.1021/jm401911v
BindingDB Entry DOI: 10.7270/Q2862J0J
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (human))
BDBM50008748
PNG
(CHEMBL3236357)
Show SMILES CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1[C@@H]([C@H](C[C@](C)(Cc2ncc(CC(O)=O)s2)C1=O)c1cccc(Cl)c1)c1ccc(Cl)c(F)c1
Show InChI InChI=1S/C33H37Cl2FN2O5S2/c1-32(2,3)45(42,43)18-27(19-8-9-19)38-30(21-10-11-25(35)26(36)13-21)24(20-6-5-7-22(34)12-20)15-33(4,31(38)41)16-28-37-17-23(44-28)14-29(39)40/h5-7,10-13,17,19,24,27,30H,8-9,14-16,18H2,1-4H3,(H,39,40)/t24-,27-,30-,33-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 0.800n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer ...


J Med Chem 57: 2963-88 (2014)


Article DOI: 10.1021/jm401911v
BindingDB Entry DOI: 10.7270/Q2862J0J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)