Found 6 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
MAP kinase-activated protein kinase 2
(Homo sapiens (Human)) | BDBM50395272
(CHEMBL1231206)Show SMILES C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)-c2ccc(C)nc2)C(=O)N1 |r| Show InChI InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | 201 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Siena
Curated by ChEMBL
| Assay Description
Inhibition of MK2 in human U937 cells assessed as reduction in LPS-stimulated HSP27 phosphorylation at Ser82 preincubated for 1 hr followed by LPS ad... |
J Med Chem 59: 3609-34 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01457
BindingDB Entry DOI: 10.7270/Q2D50PW0 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
MAP kinase-activated protein kinase 2
(Homo sapiens (Human)) | BDBM50172066
(CHEMBL3808687)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O |r| Show InChI InChI=1S/C128H218N44O26/c1-19-69(13)100(121(195)162-82(38-25-27-47-129)107(181)152-72(16)103(177)164-91(55-65(5)6)117(191)169-95(60-97(133)174)119(193)160-86(42-31-51-146-126(138)139)111(185)161-89(45-46-96(132)173)112(186)167-90(54-64(3)4)106(180)151-63-98(175)170-99(68(11)12)120(194)154-71(15)102(176)155-74(18)123(197)198)172-114(188)88(44-33-53-148-128(142)143)157-110(184)85(41-30-50-145-125(136)137)159-116(190)93(57-67(9)10)168-118(192)94(59-76-62-150-81-37-24-22-35-78(76)81)165-104(178)73(17)153-108(182)83(39-26-28-48-130)163-122(196)101(70(14)20-2)171-113(187)87(43-32-52-147-127(140)141)156-109(183)84(40-29-49-144-124(134)135)158-115(189)92(56-66(7)8)166-105(179)79(131)58-75-61-149-80-36-23-21-34-77(75)80/h21-24,34-37,61-62,64-74,79,82-95,99-101,149-150H,19-20,25-33,38-60,63,129-131H2,1-18H3,(H2,132,173)(H2,133,174)(H,151,180)(H,152,181)(H,153,182)(H,154,194)(H,155,176)(H,156,183)(H,157,184)(H,158,189)(H,159,190)(H,160,193)(H,161,185)(H,162,195)(H,163,196)(H,164,177)(H,165,178)(H,166,179)(H,167,186)(H,168,192)(H,169,191)(H,170,175)(H,171,187)(H,172,188)(H,197,198)(H4,134,135,144)(H4,136,137,145)(H4,138,139,146)(H4,140,141,147)(H4,142,143,148)/t69-,70-,71-,72-,73-,74-,79-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,99-,100-,101-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 740 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Siena
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal GST-tagged MK2 (46 to 400 residues) expressed in Escherichia coli in presence of radiolabelled ATP by radi... |
J Med Chem 59: 3609-34 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01457
BindingDB Entry DOI: 10.7270/Q2D50PW0 |
More data for this
Ligand-Target Pair | |
MAP kinase-activated protein kinase 2
(Homo sapiens (Human)) | BDBM50172065
(CHEMBL3809381)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O |r| Show InChI InChI=1S/C99H172N38O27/c1-45(2)40-67(84(152)117-44-73(142)137-74(47(5)6)94(162)125-50(9)77(145)126-56(15)95(163)164)135-91(159)66(32-34-71(103)140)133-90(158)64(26-21-39-116-99(111)112)131-93(161)69(43-72(104)141)136-92(160)68(41-46(3)4)134-82(150)55(14)123-85(153)60(22-16-17-35-100)127-80(148)53(12)122-87(155)62(24-19-37-114-97(107)108)129-81(149)54(13)124-88(156)65(31-33-70(102)139)132-89(157)63(25-20-38-115-98(109)110)130-78(146)51(10)119-75(143)48(7)118-76(144)49(8)121-86(154)61(23-18-36-113-96(105)106)128-79(147)52(11)120-83(151)59(101)42-57-27-29-58(138)30-28-57/h27-30,45-56,59-69,74,138H,16-26,31-44,100-101H2,1-15H3,(H2,102,139)(H2,103,140)(H2,104,141)(H,117,152)(H,118,144)(H,119,143)(H,120,151)(H,121,154)(H,122,155)(H,123,153)(H,124,156)(H,125,162)(H,126,145)(H,127,148)(H,128,147)(H,129,149)(H,130,146)(H,131,161)(H,132,157)(H,133,158)(H,134,150)(H,135,159)(H,136,160)(H,137,142)(H,163,164)(H4,105,106,113)(H4,107,108,114)(H4,109,110,115)(H4,111,112,116)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,74-/m0/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/a | n/a | 5.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Siena
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal GST-tagged MK2 (46 to 400 residues) expressed in Escherichia coli in presence of radiolabelled ATP by radi... |
J Med Chem 59: 3609-34 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01457
BindingDB Entry DOI: 10.7270/Q2D50PW0 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Homo sapiens (Human)) | BDBM50172068
(CHEMBL3808630)Show SMILES COCCOCc1cccc(c1)-c1ccc2c3c4NC[C@@H](C)NC(=O)c4sc3ccc2n1 |r| Show InChI InChI=1S/C25H25N3O3S/c1-15-13-26-23-22-18-6-7-19(17-5-3-4-16(12-17)14-31-11-10-30-2)28-20(18)8-9-21(22)32-24(23)25(29)27-15/h3-9,12,15,26H,10-11,13-14H2,1-2H3,(H,27,29)/t15-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Siena
Curated by ChEMBL
| Assay Description
Inhibition of human BSEP expressed in recombinant baculovirus infected insect Sf9 cell membrane vesicles assessed as [3H]-taurocholate transport prei... |
J Med Chem 59: 3609-34 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01457
BindingDB Entry DOI: 10.7270/Q2D50PW0 |
More data for this
Ligand-Target Pair | |
Bile salt export pump
(Homo sapiens (Human)) | BDBM50395272
(CHEMBL1231206)Show SMILES C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)-c2ccc(C)nc2)C(=O)N1 |r| Show InChI InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Siena
Curated by ChEMBL
| Assay Description
Inhibition of human BSEP expressed in recombinant baculovirus infected insect Sf9 cell membrane vesicles assessed as [3H]-taurocholate transport prei... |
J Med Chem 59: 3609-34 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01457
BindingDB Entry DOI: 10.7270/Q2D50PW0 |
More data for this
Ligand-Target Pair | |
MAP kinase-activated protein kinase 2
(Homo sapiens (Human)) | BDBM50172064
(CHEMBL3809901)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O |r| Show InChI InChI=1S/C98H171N37O26/c1-45(2)41-68(84(150)115-44-72(139)135-73(47(5)6)93(159)124-50(9)76(142)125-57(16)94(160)161)134-91(157)67(33-35-71(102)138)132-90(156)65(27-22-40-114-98(109)110)130-81(147)55(14)123-92(158)69(42-46(3)4)133-82(148)56(15)121-85(151)61(23-17-18-36-99)126-79(145)53(12)120-87(153)63(25-20-38-112-96(105)106)128-80(146)54(13)122-88(154)66(32-34-70(101)137)131-89(155)64(26-21-39-113-97(107)108)129-77(143)51(10)117-74(140)48(7)116-75(141)49(8)119-86(152)62(24-19-37-111-95(103)104)127-78(144)52(11)118-83(149)60(100)43-58-28-30-59(136)31-29-58/h28-31,45-57,60-69,73,136H,17-27,32-44,99-100H2,1-16H3,(H2,101,137)(H2,102,138)(H,115,150)(H,116,141)(H,117,140)(H,118,149)(H,119,152)(H,120,153)(H,121,151)(H,122,154)(H,123,158)(H,124,159)(H,125,142)(H,126,145)(H,127,144)(H,128,146)(H,129,143)(H,130,147)(H,131,155)(H,132,156)(H,133,148)(H,134,157)(H,135,139)(H,160,161)(H4,103,104,111)(H4,105,106,112)(H4,107,108,113)(H4,109,110,114)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,73-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Siena
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal GST-tagged MK2 (46 to 400 residues) expressed in Escherichia coli in presence of radiolabelled ATP by radi... |
J Med Chem 59: 3609-34 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01457
BindingDB Entry DOI: 10.7270/Q2D50PW0 |
More data for this
Ligand-Target Pair | |
Search and Browse
