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PubMed code 28406289

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Trypsin


(Bos taurus (bovine))
BDBM65488
PNG
(MdnA6)
Show SMILES CC(C)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1C(C)OC(=O)C[C@@H]2NC(=O)[C@H]3COC(=O)CC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC2=O)C(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@@H](CCCCCN)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N3)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C82H106N16O22/c1-43(2)68(96-70(105)53(84)36-45-17-23-49(99)24-18-45)79(114)97-69-44(3)120-67(104)40-60-76(111)91-59(39-48-41-86-54-13-7-6-12-52(48)54)75(110)89-58-30-32-66(103)119-42-63(77(112)92-60)95-78(113)64-16-11-35-98(64)81(116)61(37-46-19-25-50(100)26-20-46)93-72(107)55(87-71(106)56(90-80(69)115)14-5-4-9-33-83)15-8-10-34-85-65(102)31-29-57(88-73(58)108)74(109)94-62(82(117)118)38-47-21-27-51(101)28-22-47/h6-7,12-13,17-28,41,43-44,53,55-64,68-69,86,99-101H,4-5,8-11,14-16,29-40,42,83-84H2,1-3H3,(H,85,102)(H,87,106)(H,88,108)(H,89,110)(H,90,115)(H,91,111)(H,92,112)(H,93,107)(H,94,109)(H,95,113)(H,96,105)(H,97,114)(H,117,118)/t44?,53-,55-,56+,57-,58-,59-,60-,61-,62-,63+,64-,68+,69-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 21.5n/an/an/an/an/a37



University of Helsinki



Assay Description
The inhibition assays were performed in 96-well microtiter plates as follows: 30 uL of the enzyme solution (trypsin [100 ug/mL] or elastase [1.5 U/mL...


ACS Chem Biol 12: 1538-1546 (2017)


Article DOI: 10.1021/acschembio.7b00124
BindingDB Entry DOI: 10.7270/Q2XS5SJH
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM65473
PNG
(MdnA3)
Show SMILES CC(C)[C@@H](NC(=O)[C@@H](N)C(C)O)C(=O)N[C@H]1C(C)OC(=O)C[C@@H]2NC(=O)[C@H]3COC(=O)CC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC2=O)C(=O)N[C@H](CC(=O)NCCCC[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N3)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C75H100N18O22/c1-36(2)60(91-70(108)59(76)37(3)94)71(109)92-61-38(4)115-58(99)33-51-67(105)85-49(31-41-34-81-45-12-6-5-11-44(41)45)65(103)83-48-24-25-57(98)114-35-54(68(106)87-51)90-69(107)55-15-10-28-93(55)73(111)52(29-39-16-20-42(95)21-17-39)88-63(101)46(82-62(100)47(84-72(61)110)14-9-27-80-75(77)78)13-7-8-26-79-56(97)32-50(86-64(48)102)66(104)89-53(74(112)113)30-40-18-22-43(96)23-19-40/h5-6,11-12,16-23,34,36-38,46-55,59-61,81,94-96H,7-10,13-15,24-33,35,76H2,1-4H3,(H,79,97)(H,82,100)(H,83,103)(H,84,110)(H,85,105)(H,86,102)(H,87,106)(H,88,101)(H,89,104)(H,90,107)(H,91,108)(H,92,109)(H,112,113)(H4,77,78,80)/t37?,38?,46-,47+,48-,49-,50+,51-,52-,53-,54+,55-,59-,60+,61-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 28.4n/an/an/an/an/a37



University of Helsinki



Assay Description
The inhibition assays were performed in 96-well microtiter plates as follows: 30 uL of the enzyme solution (trypsin [100 ug/mL] or elastase [1.5 U/mL...


ACS Chem Biol 12: 1538-1546 (2017)


Article DOI: 10.1021/acschembio.7b00124
BindingDB Entry DOI: 10.7270/Q2XS5SJH
More data for this
Ligand-Target Pair
Chymotrypsin-like elastase family member 1


(Bovine)
BDBM65489
PNG
(MdnA7)
Show SMILES CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)OC(=O)C[C@@H]2NC(=O)[C@H]3COC(=O)CC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC2=O)C(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N3)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C85H108N18O25/c1-42(2)33-58-77(117)92-54-11-6-7-31-89-68(109)29-26-56(76(116)100-63(85(125)126)36-46-17-23-50(106)24-18-46)93-74(114)57-27-30-69(110)127-41-64(101-82(122)65-12-8-32-103(65)84(124)62(99-73(54)113)35-45-15-21-49(105)22-16-45)81(121)97-61(79(119)95-59(78(118)94-57)37-47-40-90-53-10-5-4-9-51(47)53)39-70(111)128-43(3)71(83(123)98-58)102-80(120)60(38-67(88)108)96-75(115)55(25-28-66(87)107)91-72(112)52(86)34-44-13-19-48(104)20-14-44/h4-5,9-10,13-24,40,42-43,52,54-65,71,90,104-106H,6-8,11-12,25-39,41,86H2,1-3H3,(H2,87,107)(H2,88,108)(H,89,109)(H,91,112)(H,92,117)(H,93,114)(H,94,118)(H,95,119)(H,96,115)(H,97,121)(H,98,123)(H,99,113)(H,100,116)(H,101,122)(H,102,120)(H,125,126)/t43?,52-,54-,55-,56-,57-,58+,59-,60+,61-,62-,63-,64+,65-,71-/m0/s1
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.05E+3n/an/an/an/an/a37



University of Helsinki



Assay Description
The inhibition assays were performed in 96-well microtiter plates as follows: 30 uL of the enzyme solution (trypsin [100 ug/mL] or elastase [1.5 U/mL...


ACS Chem Biol 12: 1538-1546 (2017)


Article DOI: 10.1021/acschembio.7b00124
BindingDB Entry DOI: 10.7270/Q2XS5SJH
More data for this
Ligand-Target Pair
Chymotrypsin-like elastase family member 1


(Bovine)
BDBM65491
PNG
(MdnA8)
Show SMILES CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](C)N)C(C)OC(=O)C[C@@H]2NC(=O)[C@H]3COC(=O)CC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC2=O)C(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N3)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C70H90N14O20/c1-35(2)28-48-63(94)74-45-12-7-8-26-72-55(87)24-22-46(62(93)81-52(70(101)102)30-39-16-20-42(86)21-17-39)75-61(92)47-23-25-56(88)103-34-53(82-67(98)54-13-9-27-84(54)69(100)51(80-60(45)91)29-38-14-18-41(85)19-15-38)66(97)78-50(32-57(89)104-37(4)58(68(99)79-48)83-59(90)36(3)71)65(96)77-49(64(95)76-47)31-40-33-73-44-11-6-5-10-43(40)44/h5-6,10-11,14-21,33,35-37,45-54,58,73,85-86H,7-9,12-13,22-32,34,71H2,1-4H3,(H,72,87)(H,74,94)(H,75,92)(H,76,95)(H,77,96)(H,78,97)(H,79,99)(H,80,91)(H,81,93)(H,82,98)(H,83,90)(H,101,102)/t36-,37?,45+,46+,47+,48-,49+,50+,51+,52+,53-,54+,58+/m1/s1
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.19E+4n/an/an/an/an/a37



University of Helsinki



Assay Description
The inhibition assays were performed in 96-well microtiter plates as follows: 30 uL of the enzyme solution (trypsin [100 ug/mL] or elastase [1.5 U/mL...


ACS Chem Biol 12: 1538-1546 (2017)


Article DOI: 10.1021/acschembio.7b00124
BindingDB Entry DOI: 10.7270/Q2XS5SJH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%