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BDBM162052 US9051279, 75

SMILES: COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c1ccc(cc1)N(C)C[C@H]1CC[C@@H](CC1)N(C)C

InChI Key: InChIKey=USOMPACWXVKBTM-BXXYHQIQNA-N

Data: 3 IC50

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 3 hits for monomerid = 162052   
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))
BDBM162052
PNG
(US9051279, 75)
Show SMILES COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c1ccc(cc1)N(C)C[C@H]1CC[C@@H](CC1)N(C)C |r,wU:36.43,wD:9.9,33.36,(6,5,;6,3.46,;4.67,2.69,;3.33,3.46,;2,2.69,;.67,3.46,;-.67,2.69,;-2,3.46,;-.67,1.15,;.67,.38,;.67,-1.16,;-.67,-1.93,;-.67,-3.47,;.67,-4.24,;.67,-5.77,;2,-3.47,;2,-1.93,;2,1.15,;3.33,.38,;4.67,1.15,;6,.38,;7.34,1.15,;8.67,.38,;7.34,2.69,;-2,.38,;-2,-1.16,;-3.33,-1.93,;-4.67,-1.16,;-4.67,.38,;-3.33,1.15,;-6,-1.93,;-6,-3.47,;-7.34,-1.16,;-7.34,.38,;-6,1.15,;-6,2.69,;-7.34,3.46,;-8.67,2.69,;-8.67,1.15,;-7.34,5,;-8.67,5.77,;-6,5.77,)|
Show InChI InChI=1/C35H44ClN3O3/c1-23(2)42-33-21-31-26(19-32(33)41-6)20-34(40)39(35(31)25-9-11-27(36)12-10-25)30-17-15-29(16-18-30)38(5)22-24-7-13-28(14-8-24)37(3)4/h9-12,15-19,21,23-24,28,35H,7-8,13-14,20,22H2,1-6H3/t24-,28-,35-/s2
PDB
MMDB

NCI pathway
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KEGG

B.MOAD
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PC cid
PC sid
UniChem
US Patent
n/an/a 2.5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfe...


US Patent US9051279 (2015)


BindingDB Entry DOI: 10.7270/Q2DV1HMM
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM162052
PNG
(US9051279, 75)
Show SMILES COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c1ccc(cc1)N(C)C[C@H]1CC[C@@H](CC1)N(C)C |r,wU:36.43,wD:9.9,33.36,(6,5,;6,3.46,;4.67,2.69,;3.33,3.46,;2,2.69,;.67,3.46,;-.67,2.69,;-2,3.46,;-.67,1.15,;.67,.38,;.67,-1.16,;-.67,-1.93,;-.67,-3.47,;.67,-4.24,;.67,-5.77,;2,-3.47,;2,-1.93,;2,1.15,;3.33,.38,;4.67,1.15,;6,.38,;7.34,1.15,;8.67,.38,;7.34,2.69,;-2,.38,;-2,-1.16,;-3.33,-1.93,;-4.67,-1.16,;-4.67,.38,;-3.33,1.15,;-6,-1.93,;-6,-3.47,;-7.34,-1.16,;-7.34,.38,;-6,1.15,;-6,2.69,;-7.34,3.46,;-8.67,2.69,;-8.67,1.15,;-7.34,5,;-8.67,5.77,;-6,5.77,)|
Show InChI InChI=1/C35H44ClN3O3/c1-23(2)42-33-21-31-26(19-32(33)41-6)20-34(40)39(35(31)25-9-11-27(36)12-10-25)30-17-15-29(16-18-30)38(5)22-24-7-13-28(14-8-24)37(3)4/h9-12,15-19,21,23-24,28,35H,7-8,13-14,20,22H2,1-6H3/t24-,28-,35-/s2
PDB
MMDB

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PC cid
PC sid
UniChem
PubMed
n/an/a 9.40E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes


J Med Chem 58: 6348-58 (2015)


BindingDB Entry DOI: 10.7270/Q2HQ41QV
More data for this
Ligand-Target Pair
p53-Binding Protein HDMX


(Homo sapiens (Human))
BDBM162052
PNG
(US9051279, 75)
Show SMILES COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c1ccc(cc1)N(C)C[C@H]1CC[C@@H](CC1)N(C)C |r,wU:36.43,wD:9.9,33.36,(6,5,;6,3.46,;4.67,2.69,;3.33,3.46,;2,2.69,;.67,3.46,;-.67,2.69,;-2,3.46,;-.67,1.15,;.67,.38,;.67,-1.16,;-.67,-1.93,;-.67,-3.47,;.67,-4.24,;.67,-5.77,;2,-3.47,;2,-1.93,;2,1.15,;3.33,.38,;4.67,1.15,;6,.38,;7.34,1.15,;8.67,.38,;7.34,2.69,;-2,.38,;-2,-1.16,;-3.33,-1.93,;-4.67,-1.16,;-4.67,.38,;-3.33,1.15,;-6,-1.93,;-6,-3.47,;-7.34,-1.16,;-7.34,.38,;-6,1.15,;-6,2.69,;-7.34,3.46,;-8.67,2.69,;-8.67,1.15,;-7.34,5,;-8.67,5.77,;-6,5.77,)|
Show InChI InChI=1/C35H44ClN3O3/c1-23(2)42-33-21-31-26(19-32(33)41-6)20-34(40)39(35(31)25-9-11-27(36)12-10-25)30-17-15-29(16-18-30)38(5)22-24-7-13-28(14-8-24)37(3)4/h9-12,15-19,21,23-24,28,35H,7-8,13-14,20,22H2,1-6H3/t24-,28-,35-/s2
PDB
MMDB

NCI pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2.24E+3n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfe...


US Patent US9051279 (2015)


BindingDB Entry DOI: 10.7270/Q2DV1HMM
More data for this
Ligand-Target Pair