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BDBM50339168 CHEMBL1689400

SMILES: COc1ccc(cc1)-n1nnc(n1)C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)C(C)=C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(N)=O

InChI Key: InChIKey=GNOKPPBYNVBVAK-UNAWLWNYSA-N

Data: 2 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 2 hits for monomerid = 50339168   
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
p53-Binding Protein HDMX


(Homo sapiens (Human))		BDBM50339168
PNG
(CHEMBL1689400)
Show SMILES COc1ccc(cc1)-n1nnc(n1)C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)C(C)=C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(N)=O |r,wU:78.90,52.66,32.39,20.22,117.128,102.116,wD:88.104,66.79,41.50,24.30,132.138,113.120,126.134,(41.59,2.61,;40.06,2.76,;39.16,1.52,;39.79,.11,;38.89,-1.13,;37.36,-.97,;36.73,.43,;37.62,1.67,;36.46,-2.21,;34.92,-2.22,;34.45,-3.68,;35.7,-4.58,;36.94,-3.67,;35.7,-6.12,;37.03,-6.88,;34.37,-6.89,;34.37,-8.42,;33.04,-9.19,;33.04,-10.73,;31.71,-11.5,;31.71,-13.04,;30.37,-13.81,;29.04,-13.04,;29.04,-11.49,;27.71,-13.82,;27.71,-15.35,;29.04,-16.13,;29.04,-17.67,;30.38,-15.35,;26.37,-13.05,;25.03,-13.82,;25.03,-15.36,;23.7,-13.05,;23.7,-11.5,;25.03,-10.73,;25.03,-9.19,;23.69,-8.42,;26.37,-8.42,;22.36,-13.83,;21.03,-13.05,;21.03,-11.51,;19.69,-13.82,;19.69,-15.36,;21.02,-16.13,;21.02,-17.67,;22.35,-18.44,;22.35,-19.97,;23.68,-20.74,;21.02,-20.74,;18.36,-13.06,;17.02,-13.83,;17.02,-15.37,;15.68,-13.06,;15.68,-11.51,;17.02,-10.75,;18.42,-11.37,;19.46,-10.22,;18.68,-8.88,;19.16,-7.42,;18.12,-6.27,;16.62,-6.59,;16.14,-8.06,;17.17,-9.21,;14.34,-13.83,;13.01,-13.06,;13.01,-11.52,;11.68,-13.84,;11.68,-15.38,;13.01,-16.15,;14.35,-15.37,;15.69,-16.14,;15.69,-17.68,;17.02,-18.45,;14.36,-18.45,;13.02,-17.69,;10.34,-13.06,;9.01,-13.83,;9.01,-15.37,;7.67,-13.07,;7.67,-11.53,;9.01,-10.75,;10.41,-11.37,;11.44,-10.23,;10.67,-8.89,;9.16,-9.22,;6.33,-13.84,;5,-13.07,;5,-11.52,;3.67,-13.85,;3.67,-15.38,;2.34,-16.15,;2.34,-17.69,;1.01,-18.46,;1.01,-20,;-.32,-20.77,;-1.65,-20,;-.32,-22.3,;-1.65,-23.07,;1.01,-23.07,;2.33,-13.08,;.99,-13.85,;.99,-15.39,;-.34,-13.08,;-.34,-11.53,;.99,-10.76,;2.32,-11.53,;3.66,-10.76,;3.66,-9.21,;2.32,-8.45,;.98,-9.22,;-1.69,-13.85,;-3.02,-13.08,;-3.02,-11.54,;-4.35,-13.85,;-5.68,-13.08,;-7.03,-13.85,;-7.03,-15.4,;-8.36,-13.08,;-8.36,-11.54,;-7.03,-10.77,;-7.03,-9.23,;-5.69,-11.54,;-9.7,-13.85,;-11.03,-13.09,;-12.36,-13.86,;-11.03,-11.55,;-4.35,-15.39,;-5.68,-16.17,;-3.01,-16.16,;33.05,-13.8,;33.05,-15.34,;34.39,-13.03,;35.72,-13.81,;35.72,-15.35,;37.06,-16.12,;37.06,-13.03,;38.39,-13.8,;37.06,-11.49,)|
Show InChI InChI=1S/C92H128N26O20/c1-50(2)40-68(103-54(8)121)89(135)114-76(53(7)120)90(136)112-71(42-55-20-11-10-12-21-55)85(131)105-64(24-15-17-37-98-79(125)52(5)6)81(127)111-73(45-58-47-97-49-102-58)88(134)109-70(43-56-27-31-60(122)32-28-56)86(132)110-72(44-57-46-101-63-23-14-13-22-62(57)63)87(133)106-66(26-19-39-100-92(95)96)80(126)107-67(35-36-75(93)123)83(129)108-69(41-51(3)4)84(130)104-65(82(128)113-74(48-119)77(94)124)25-16-18-38-99-91(137)78-115-117-118(116-78)59-29-33-61(138-9)34-30-59/h10-14,20-23,27-34,46-47,49-51,53,64-74,76,101,119-120,122H,5,15-19,24-26,35-45,48H2,1-4,6-9H3,(H2,93,123)(H2,94,124)(H,97,102)(H,98,125)(H,99,137)(H,103,121)(H,104,130)(H,105,131)(H,106,133)(H,107,126)(H,108,129)(H,109,134)(H,110,132)(H,111,127)(H,112,136)(H,113,128)(H,114,135)(H4,95,96,100)/t53-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,76+/m1/s1
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 210n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged MDMX expressed in Escherichia coli harboring integrated p53-Hmd2 protein assessed as blockade of enzyme-p53 interactio...

Bioorg Med Chem Lett 21: 1472-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.004
BindingDB Entry DOI: 10.7270/Q2M32W33
More data for this
Ligand-Target Pair
MDM2-MDMX


(Homo sapiens (Human))		BDBM50339168
PNG
(CHEMBL1689400)
Show SMILES COc1ccc(cc1)-n1nnc(n1)C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)C(C)=C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(N)=O |r,wU:78.90,52.66,32.39,20.22,117.128,102.116,wD:88.104,66.79,41.50,24.30,132.138,113.120,126.134,(41.59,2.61,;40.06,2.76,;39.16,1.52,;39.79,.11,;38.89,-1.13,;37.36,-.97,;36.73,.43,;37.62,1.67,;36.46,-2.21,;34.92,-2.22,;34.45,-3.68,;35.7,-4.58,;36.94,-3.67,;35.7,-6.12,;37.03,-6.88,;34.37,-6.89,;34.37,-8.42,;33.04,-9.19,;33.04,-10.73,;31.71,-11.5,;31.71,-13.04,;30.37,-13.81,;29.04,-13.04,;29.04,-11.49,;27.71,-13.82,;27.71,-15.35,;29.04,-16.13,;29.04,-17.67,;30.38,-15.35,;26.37,-13.05,;25.03,-13.82,;25.03,-15.36,;23.7,-13.05,;23.7,-11.5,;25.03,-10.73,;25.03,-9.19,;23.69,-8.42,;26.37,-8.42,;22.36,-13.83,;21.03,-13.05,;21.03,-11.51,;19.69,-13.82,;19.69,-15.36,;21.02,-16.13,;21.02,-17.67,;22.35,-18.44,;22.35,-19.97,;23.68,-20.74,;21.02,-20.74,;18.36,-13.06,;17.02,-13.83,;17.02,-15.37,;15.68,-13.06,;15.68,-11.51,;17.02,-10.75,;18.42,-11.37,;19.46,-10.22,;18.68,-8.88,;19.16,-7.42,;18.12,-6.27,;16.62,-6.59,;16.14,-8.06,;17.17,-9.21,;14.34,-13.83,;13.01,-13.06,;13.01,-11.52,;11.68,-13.84,;11.68,-15.38,;13.01,-16.15,;14.35,-15.37,;15.69,-16.14,;15.69,-17.68,;17.02,-18.45,;14.36,-18.45,;13.02,-17.69,;10.34,-13.06,;9.01,-13.83,;9.01,-15.37,;7.67,-13.07,;7.67,-11.53,;9.01,-10.75,;10.41,-11.37,;11.44,-10.23,;10.67,-8.89,;9.16,-9.22,;6.33,-13.84,;5,-13.07,;5,-11.52,;3.67,-13.85,;3.67,-15.38,;2.34,-16.15,;2.34,-17.69,;1.01,-18.46,;1.01,-20,;-.32,-20.77,;-1.65,-20,;-.32,-22.3,;-1.65,-23.07,;1.01,-23.07,;2.33,-13.08,;.99,-13.85,;.99,-15.39,;-.34,-13.08,;-.34,-11.53,;.99,-10.76,;2.32,-11.53,;3.66,-10.76,;3.66,-9.21,;2.32,-8.45,;.98,-9.22,;-1.69,-13.85,;-3.02,-13.08,;-3.02,-11.54,;-4.35,-13.85,;-5.68,-13.08,;-7.03,-13.85,;-7.03,-15.4,;-8.36,-13.08,;-8.36,-11.54,;-7.03,-10.77,;-7.03,-9.23,;-5.69,-11.54,;-9.7,-13.85,;-11.03,-13.09,;-12.36,-13.86,;-11.03,-11.55,;-4.35,-15.39,;-5.68,-16.17,;-3.01,-16.16,;33.05,-13.8,;33.05,-15.34,;34.39,-13.03,;35.72,-13.81,;35.72,-15.35,;37.06,-16.12,;37.06,-13.03,;38.39,-13.8,;37.06,-11.49,)|
Show InChI InChI=1S/C92H128N26O20/c1-50(2)40-68(103-54(8)121)89(135)114-76(53(7)120)90(136)112-71(42-55-20-11-10-12-21-55)85(131)105-64(24-15-17-37-98-79(125)52(5)6)81(127)111-73(45-58-47-97-49-102-58)88(134)109-70(43-56-27-31-60(122)32-28-56)86(132)110-72(44-57-46-101-63-23-14-13-22-62(57)63)87(133)106-66(26-19-39-100-92(95)96)80(126)107-67(35-36-75(93)123)83(129)108-69(41-51(3)4)84(130)104-65(82(128)113-74(48-119)77(94)124)25-16-18-38-99-91(137)78-115-117-118(116-78)59-29-33-61(138-9)34-30-59/h10-14,20-23,27-34,46-47,49-51,53,64-74,76,101,119-120,122H,5,15-19,24-26,35-45,48H2,1-4,6-9H3,(H2,93,123)(H2,94,124)(H,97,102)(H,98,125)(H,99,137)(H,103,121)(H,104,130)(H,105,131)(H,106,133)(H,107,126)(H,108,129)(H,109,134)(H,110,132)(H,111,127)(H,112,136)(H,113,128)(H,114,135)(H4,95,96,100)/t53-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,76+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 18n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interactio...

Bioorg Med Chem Lett 21: 1472-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.004
BindingDB Entry DOI: 10.7270/Q2M32W33
More data for this
Ligand-Target Pair