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BDBM162142 US9051279, 125

SMILES: COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c1ccc(cn1)N(C)C[C@H]1CC[C@@H](CC1)N1CCN(C)C(=O)C1

InChI Key: InChIKey=QCZBNRNLGNLUDF-APNUDWADNA-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 = 162142   
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))
BDBM162142
PNG
(US9051279, 125)
Show SMILES COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c1ccc(cn1)N(C)C[C@H]1CC[C@@H](CC1)N1CCN(C)C(=O)C1 |r,wU:36.43,wD:9.9,33.36,(6,3.08,;6,1.54,;4.67,.77,;3.33,1.54,;2,.77,;.67,1.54,;-.67,.77,;-2,1.54,;-.67,-.77,;.67,-1.54,;.67,-3.08,;-.67,-3.85,;-.67,-5.39,;.67,-6.16,;.67,-7.7,;2,-5.39,;2,-3.85,;2,-.77,;3.33,-1.54,;4.67,-.77,;6,-1.54,;7.34,-.77,;8.67,-1.54,;7.34,.77,;-2,-1.54,;-2,-3.08,;-3.33,-3.85,;-4.67,-3.08,;-4.67,-1.54,;-3.33,-.77,;-6,-3.85,;-6,-5.39,;-7.34,-3.08,;-7.34,-1.54,;-6,-.77,;-6,.77,;-7.34,1.54,;-8.67,.77,;-8.67,-.77,;-7.34,3.08,;-8.67,3.85,;-8.67,5.39,;-7.34,6.16,;-7.34,7.7,;-6,5.39,;-4.67,6.16,;-6,3.85,)|
Show InChI InChI=1/C37H46ClN5O4/c1-24(2)47-33-20-31-27(18-32(33)46-5)19-35(44)43(37(31)26-8-10-28(38)11-9-26)34-15-14-30(21-39-34)41(4)22-25-6-12-29(13-7-25)42-17-16-40(3)36(45)23-42/h8-11,14-15,18,20-21,24-25,29,37H,6-7,12-13,16-17,19,22-23H2,1-5H3/t25-,29-,37-/s2
PDB
MMDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 7n/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))
BDBM162142
PNG
(US9051279, 125)
Show SMILES COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c1ccc(cn1)N(C)C[C@H]1CC[C@@H](CC1)N1CCN(C)C(=O)C1 |r,wU:36.43,wD:9.9,33.36,(6,3.08,;6,1.54,;4.67,.77,;3.33,1.54,;2,.77,;.67,1.54,;-.67,.77,;-2,1.54,;-.67,-.77,;.67,-1.54,;.67,-3.08,;-.67,-3.85,;-.67,-5.39,;.67,-6.16,;.67,-7.7,;2,-5.39,;2,-3.85,;2,-.77,;3.33,-1.54,;4.67,-.77,;6,-1.54,;7.34,-.77,;8.67,-1.54,;7.34,.77,;-2,-1.54,;-2,-3.08,;-3.33,-3.85,;-4.67,-3.08,;-4.67,-1.54,;-3.33,-.77,;-6,-3.85,;-6,-5.39,;-7.34,-3.08,;-7.34,-1.54,;-6,-.77,;-6,.77,;-7.34,1.54,;-8.67,.77,;-8.67,-.77,;-7.34,3.08,;-8.67,3.85,;-8.67,5.39,;-7.34,6.16,;-7.34,7.7,;-6,5.39,;-4.67,6.16,;-6,3.85,)|
Show InChI InChI=1/C37H46ClN5O4/c1-24(2)47-33-20-31-27(18-32(33)46-5)19-35(44)43(37(31)26-8-10-28(38)11-9-26)34-15-14-30(21-39-34)41(4)22-25-6-12-29(13-7-25)42-17-16-40(3)36(45)23-42/h8-11,14-15,18,20-21,24-25,29,37H,6-7,12-13,16-17,19,22-23H2,1-5H3/t25-,29-,37-/s2
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n/an/a>2.00E+4n/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))
BDBM162142
PNG
(US9051279, 125)
Show SMILES COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c1ccc(cn1)N(C)C[C@H]1CC[C@@H](CC1)N1CCN(C)C(=O)C1 |r,wU:36.43,wD:9.9,33.36,(6,3.08,;6,1.54,;4.67,.77,;3.33,1.54,;2,.77,;.67,1.54,;-.67,.77,;-2,1.54,;-.67,-.77,;.67,-1.54,;.67,-3.08,;-.67,-3.85,;-.67,-5.39,;.67,-6.16,;.67,-7.7,;2,-5.39,;2,-3.85,;2,-.77,;3.33,-1.54,;4.67,-.77,;6,-1.54,;7.34,-.77,;8.67,-1.54,;7.34,.77,;-2,-1.54,;-2,-3.08,;-3.33,-3.85,;-4.67,-3.08,;-4.67,-1.54,;-3.33,-.77,;-6,-3.85,;-6,-5.39,;-7.34,-3.08,;-7.34,-1.54,;-6,-.77,;-6,.77,;-7.34,1.54,;-8.67,.77,;-8.67,-.77,;-7.34,3.08,;-8.67,3.85,;-8.67,5.39,;-7.34,6.16,;-7.34,7.7,;-6,5.39,;-4.67,6.16,;-6,3.85,)|
Show InChI InChI=1/C37H46ClN5O4/c1-24(2)47-33-20-31-27(18-32(33)46-5)19-35(44)43(37(31)26-8-10-28(38)11-9-26)34-15-14-30(21-39-34)41(4)22-25-6-12-29(13-7-25)42-17-16-40(3)36(45)23-42/h8-11,14-15,18,20-21,24-25,29,37H,6-7,12-13,16-17,19,22-23H2,1-5H3/t25-,29-,37-/s2
PDB
MMDB

NCI pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 8.12E+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