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Compile Data Set for Download or QSAR

Found 4 hits from Barkatullah University   
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
Chymase


(Homo sapiens (human))
BDBM50332961
PNG
((3S,4S)-3-Benzyl-4-(4-methylpiperazincarbonyl)phen...)
Show SMILES C[C@@H](NC(=O)N1[C@H](Oc2ccc(cc2)N2CCN(C)CC2)[C@H](Cc2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C30H34N4O3/c1-22(24-11-7-4-8-12-24)31-30(36)34-28(35)27(21-23-9-5-3-6-10-23)29(34)37-26-15-13-25(14-16-26)33-19-17-32(2)18-20-33/h3-16,22,27,29H,17-21H2,1-2H3,(H,31,36)/t22-,27-,29-/m1/s1
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n/an/a 0.460n/an/an/an/an/an/a



Barkatullah University

Curated by ChEMBL


Assay Description
Inhibition of human Chymase


Eur J Med Chem 45: 5541-60 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.035
BindingDB Entry DOI: 10.7270/Q21Z44PQ
More data for this
Ligand-Target Pair
Chymase


(Homo sapiens (human))
BDBM50332960
PNG
((3S,4S)-4-(4-Carboxy)phenoxy-1-[diphenylmethyl)ami...)
Show SMILES CCOc1ccccc1C[C@H]1[C@@H](Oc2ccc(cc2)C(O)=O)N(C(=O)NC(c2ccccc2)c2ccccc2)C1=O
Show InChI InChI=1S/C33H30N2O6/c1-2-40-28-16-10-9-15-25(28)21-27-30(36)35(31(27)41-26-19-17-24(18-20-26)32(37)38)33(39)34-29(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-20,27,29,31H,2,21H2,1H3,(H,34,39)(H,37,38)/t27-,31-/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



Barkatullah University

Curated by ChEMBL


Assay Description
Inhibition of human Chymase


Eur J Med Chem 45: 5541-60 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.035
BindingDB Entry DOI: 10.7270/Q21Z44PQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50332958
PNG
(CHEMBL1631754 | [3-[1-(tert-butyl-dimethyl-silanyl...)
Show SMILES CCOC(=O)\C=C1/[C@@H](C(C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
Show InChI InChI=1S/C43H49NO8Si/c1-8-48-38(45)26-35-39(30(2)52-53(6,7)43(3,4)5)42(47)44(35)41(46)34-24-36(49-27-31-18-12-9-13-19-31)40(51-29-33-22-16-11-17-23-33)37(25-34)50-28-32-20-14-10-15-21-32/h9-26,30,39H,8,27-29H2,1-7H3/b35-26+/t30?,39-/m1/s1
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n/an/a 500n/an/an/an/an/an/a



Barkatullah University

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase


Eur J Med Chem 45: 5541-60 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.035
BindingDB Entry DOI: 10.7270/Q21Z44PQ
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM50332959
PNG
((3,5-bis-benzyloxy-4-hydroxy-benzoic acid 1-(2-eth...)
Show SMILES CCOC(=O)\C=C1/NC(=O)[C@@H]1[C@@H](C)OC(=O)c1cc(OCc2ccccc2)c(O)c(OCc2ccccc2)c1
Show InChI InChI=1S/C30H29NO8/c1-3-36-26(32)16-23-27(29(34)31-23)19(2)39-30(35)22-14-24(37-17-20-10-6-4-7-11-20)28(33)25(15-22)38-18-21-12-8-5-9-13-21/h4-16,19,27,33H,3,17-18H2,1-2H3,(H,31,34)/b23-16-/t19-,27-/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Barkatullah University

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Eur J Med Chem 45: 5541-60 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.035
BindingDB Entry DOI: 10.7270/Q21Z44PQ
More data for this
Ligand-Target Pair