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BDBM50355088 CHEMBL1834754

SMILES: COc1cc2cc3C[C@@H](C)OC(=O)c3c(O)c2c(O)c1-c1c(OC)cc2cc3C[C@@H](C)OC(=O)c3c(O)c2c1O

InChI Key: InChIKey=CJKYODJTBJDEJI-VXGBXAGGSA-N

Data: 2 KI  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 4 hits for monomerid = 50355088   
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
Kallikrein 5


(Homo sapiens (Human))
BDBM50355088
PNG
(CHEMBL1834754)
Show SMILES COc1cc2cc3C[C@@H](C)OC(=O)c3c(O)c2c(O)c1-c1c(OC)cc2cc3C[C@@H](C)OC(=O)c3c(O)c2c1O |r,wU:8.8,29.32,(38.37,-41.46,;38.37,-39.92,;37.04,-39.15,;35.7,-39.92,;34.37,-39.14,;33.04,-39.92,;31.71,-39.15,;30.37,-39.93,;29.04,-39.15,;27.7,-39.92,;29.04,-37.6,;30.38,-36.84,;30.38,-35.3,;31.71,-37.61,;33.04,-36.83,;33.04,-35.29,;34.37,-37.6,;35.7,-36.84,;35.7,-35.3,;37.03,-37.6,;38.36,-36.83,;38.36,-35.28,;37.03,-34.51,;37.03,-32.97,;39.7,-34.51,;41.03,-35.28,;42.35,-34.51,;43.69,-35.27,;45.02,-34.5,;46.36,-35.28,;47.7,-34.51,;46.36,-36.82,;45.02,-37.59,;45.01,-39.13,;43.69,-36.82,;42.36,-37.6,;42.36,-39.14,;41.02,-36.82,;39.7,-37.59,;39.7,-39.13,)|
Show InChI InChI=1S/C30H26O10/c1-11-5-13-7-15-9-17(37-3)23(27(33)19(15)25(31)21(13)29(35)39-11)24-18(38-4)10-16-8-14-6-12(2)40-30(36)22(14)26(32)20(16)28(24)34/h7-12,31-34H,5-6H2,1-4H3/t11-,12-/m1/s1
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Article
PubMed
2.29E+4n/an/an/an/an/an/an/an/a



Universidade Federal do Tri£ngulo Mineiro

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 5 using Abz-KLRSSKQ-EDDnp as substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 21: 6112-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.044
BindingDB Entry DOI: 10.7270/Q24M94ZP
More data for this
Ligand-Target Pair
Kallikrein 7


(Homo sapiens (Human))
BDBM50355088
PNG
(CHEMBL1834754)
Show SMILES COc1cc2cc3C[C@@H](C)OC(=O)c3c(O)c2c(O)c1-c1c(OC)cc2cc3C[C@@H](C)OC(=O)c3c(O)c2c1O |r,wU:8.8,29.32,(38.37,-41.46,;38.37,-39.92,;37.04,-39.15,;35.7,-39.92,;34.37,-39.14,;33.04,-39.92,;31.71,-39.15,;30.37,-39.93,;29.04,-39.15,;27.7,-39.92,;29.04,-37.6,;30.38,-36.84,;30.38,-35.3,;31.71,-37.61,;33.04,-36.83,;33.04,-35.29,;34.37,-37.6,;35.7,-36.84,;35.7,-35.3,;37.03,-37.6,;38.36,-36.83,;38.36,-35.28,;37.03,-34.51,;37.03,-32.97,;39.7,-34.51,;41.03,-35.28,;42.35,-34.51,;43.69,-35.27,;45.02,-34.5,;46.36,-35.28,;47.7,-34.51,;46.36,-36.82,;45.02,-37.59,;45.01,-39.13,;43.69,-36.82,;42.36,-37.6,;42.36,-39.14,;41.02,-36.82,;39.7,-37.59,;39.7,-39.13,)|
Show InChI InChI=1S/C30H26O10/c1-11-5-13-7-15-9-17(37-3)23(27(33)19(15)25(31)21(13)29(35)39-11)24-18(38-4)10-16-8-14-6-12(2)40-30(36)22(14)26(32)20(16)28(24)34/h7-12,31-34H,5-6H2,1-4H3/t11-,12-/m1/s1
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PubMed
3.72E+4n/an/an/an/an/an/an/an/a



Universidade Federal do Tri£ngulo Mineiro

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 7 using Abz-KLYSSKQ-EDDnp as substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 21: 6112-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.044
BindingDB Entry DOI: 10.7270/Q24M94ZP
More data for this
Ligand-Target Pair
Kallikrein 7


(Homo sapiens (Human))
BDBM50355088
PNG
(CHEMBL1834754)
Show SMILES COc1cc2cc3C[C@@H](C)OC(=O)c3c(O)c2c(O)c1-c1c(OC)cc2cc3C[C@@H](C)OC(=O)c3c(O)c2c1O |r,wU:8.8,29.32,(38.37,-41.46,;38.37,-39.92,;37.04,-39.15,;35.7,-39.92,;34.37,-39.14,;33.04,-39.92,;31.71,-39.15,;30.37,-39.93,;29.04,-39.15,;27.7,-39.92,;29.04,-37.6,;30.38,-36.84,;30.38,-35.3,;31.71,-37.61,;33.04,-36.83,;33.04,-35.29,;34.37,-37.6,;35.7,-36.84,;35.7,-35.3,;37.03,-37.6,;38.36,-36.83,;38.36,-35.28,;37.03,-34.51,;37.03,-32.97,;39.7,-34.51,;41.03,-35.28,;42.35,-34.51,;43.69,-35.27,;45.02,-34.5,;46.36,-35.28,;47.7,-34.51,;46.36,-36.82,;45.02,-37.59,;45.01,-39.13,;43.69,-36.82,;42.36,-37.6,;42.36,-39.14,;41.02,-36.82,;39.7,-37.59,;39.7,-39.13,)|
Show InChI InChI=1S/C30H26O10/c1-11-5-13-7-15-9-17(37-3)23(27(33)19(15)25(31)21(13)29(35)39-11)24-18(38-4)10-16-8-14-6-12(2)40-30(36)22(14)26(32)20(16)28(24)34/h7-12,31-34H,5-6H2,1-4H3/t11-,12-/m1/s1
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Article
PubMed
n/an/a 1.35E+5n/an/an/an/an/an/a



Universidade Federal do Tri£ngulo Mineiro

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 7 using Abz-KLYSSKQ-EDDnp as substrate by spectrofluorimetric assay


Bioorg Med Chem Lett 21: 6112-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.044
BindingDB Entry DOI: 10.7270/Q24M94ZP
More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM50355088
PNG
(CHEMBL1834754)
Show SMILES COc1cc2cc3C[C@@H](C)OC(=O)c3c(O)c2c(O)c1-c1c(OC)cc2cc3C[C@@H](C)OC(=O)c3c(O)c2c1O |r,wU:8.8,29.32,(38.37,-41.46,;38.37,-39.92,;37.04,-39.15,;35.7,-39.92,;34.37,-39.14,;33.04,-39.92,;31.71,-39.15,;30.37,-39.93,;29.04,-39.15,;27.7,-39.92,;29.04,-37.6,;30.38,-36.84,;30.38,-35.3,;31.71,-37.61,;33.04,-36.83,;33.04,-35.29,;34.37,-37.6,;35.7,-36.84,;35.7,-35.3,;37.03,-37.6,;38.36,-36.83,;38.36,-35.28,;37.03,-34.51,;37.03,-32.97,;39.7,-34.51,;41.03,-35.28,;42.35,-34.51,;43.69,-35.27,;45.02,-34.5,;46.36,-35.28,;47.7,-34.51,;46.36,-36.82,;45.02,-37.59,;45.01,-39.13,;43.69,-36.82,;42.36,-37.6,;42.36,-39.14,;41.02,-36.82,;39.7,-37.59,;39.7,-39.13,)|
Show InChI InChI=1S/C30H26O10/c1-11-5-13-7-15-9-17(37-3)23(27(33)19(15)25(31)21(13)29(35)39-11)24-18(38-4)10-16-8-14-6-12(2)40-30(36)22(14)26(32)20(16)28(24)34/h7-12,31-34H,5-6H2,1-4H3/t11-,12-/m1/s1
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Article
PubMed
n/an/a 5.37E+4n/an/an/an/an/an/a



Universidade Federal do Tri£ngulo Mineiro

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 5 using Abz-KLRSSKQ-EDDnp as substrate by spectrofluorimetric assay


Bioorg Med Chem Lett 21: 6112-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.044
BindingDB Entry DOI: 10.7270/Q24M94ZP
More data for this
Ligand-Target Pair