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Compile Data Set for Download or QSAR

Found 3235 hits with Last Name = 'shih' and Initial = 'c'   
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
Trifunctional purine biosynthetic protein adenosine-3


(Mus musculus)		BDBM50280415
PNG
((R)-2-{4-[3-(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-p...)
Show SMILES Nc1nc2NCC(CCCc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C22H27N5O6/c23-22-26-18-15(20(31)27-22)10-13(11-24-18)3-1-2-12-4-6-14(7-5-12)19(30)25-16(21(32)33)8-9-17(28)29/h4-7,13,16H,1-3,8-11H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)
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 0.0000190n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against glycinamide ribonucleotide formyltransferase (GARFT) from L1210 murine leukemic cells

Bioorg Med Chem Lett 2: 339-342 (1992)


Article DOI: 10.1016/S0960-894X(01)80214-6
BindingDB Entry DOI: 10.7270/Q2RF5TXV
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Mus musculus)		BDBM22590
PNG
((2S)-2-[(4-{2-[(6R)-2-amino-4-oxo-1H,4H,5H,6H,7H,8...)
Show SMILES Nc1nc2NC[C@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1
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 0.000120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against glycinamide ribonucleotide formyltransferase (GARFT) from L1210 murine leukemic cells

Bioorg Med Chem Lett 2: 339-342 (1992)


Article DOI: 10.1016/S0960-894X(01)80214-6
BindingDB Entry DOI: 10.7270/Q2RF5TXV
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Mus musculus)		BDBM50280414
PNG
((R)-2-[4-(2-Amino-4-oxo-3,4,5,6,7,8-hexahydro-pyri...)
Show SMILES Nc1nc2NCC(Cc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C20H23N5O6/c21-20-24-16-13(18(29)25-20)8-11(9-22-16)7-10-1-3-12(4-2-10)17(28)23-14(19(30)31)5-6-15(26)27/h1-4,11,14H,5-9H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)
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 0.000630n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against glycinamide ribonucleotide formyltransferase (GARFT) from L1210 murine leukemic cells

Bioorg Med Chem Lett 2: 339-342 (1992)


Article DOI: 10.1016/S0960-894X(01)80214-6
BindingDB Entry DOI: 10.7270/Q2RF5TXV
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50288820
PNG
((S)-2-{(S)-4-[4-(2,4-Diamino-pyrimidin-5-yl)-butyl...)
Show SMILES Nc1ncc(CCCCc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(N)n1
Show InChI InChI=1S/C20H25N5O5/c21-17-14(11-23-20(22)25-17)4-2-1-3-12-5-7-13(8-6-12)18(28)24-15(19(29)30)9-10-16(26)27/h5-8,11,15H,1-4,9-10H2,(H,24,28)(H,26,27)(H,29,30)(H4,21,22,23,25)
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 0.00500n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against Recombinant human dihydrofolate reductase (DHFR)

Bioorg Med Chem Lett 6: 473-476 (1996)


Article DOI: 10.1016/0960-894X(96)00053-4
BindingDB Entry DOI: 10.7270/Q2GQ6XQ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50288821
PNG
((S)-2-{(S)-4-[3-(2,4-Diamino-pyrimidin-5-yl)-propy...)
Show SMILES Nc1ncc(CCCc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(N)n1
Show InChI InChI=1S/C19H23N5O5/c20-16-13(10-22-19(21)24-16)3-1-2-11-4-6-12(7-5-11)17(27)23-14(18(28)29)8-9-15(25)26/h4-7,10,14H,1-3,8-9H2,(H,23,27)(H,25,26)(H,28,29)(H4,20,21,22,24)
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 0.120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against Recombinant human dihydrofolate reductase (DHFR)

Bioorg Med Chem Lett 6: 473-476 (1996)


Article DOI: 10.1016/0960-894X(96)00053-4
BindingDB Entry DOI: 10.7270/Q2GQ6XQ2
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50073754
PNG
((R)-2-{4-[2-(2,4-Diamino-5,6,7,8-tetrahydro-pyrido...)
Show SMILES C[C@](CCC(O)=O)(NC(=O)c1ccc(CCC2CNc3nc(N)nc(N)c3C2)cc1)C(O)=O
Show InChI InChI=1S/C22H28N6O5/c1-22(20(32)33,9-8-16(29)30)28-19(31)14-6-4-12(5-7-14)2-3-13-10-15-17(23)26-21(24)27-18(15)25-11-13/h4-7,13H,2-3,8-11H2,1H3,(H,28,31)(H,29,30)(H,32,33)(H5,23,24,25,26,27)/t13?,22-/m1/s1
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 0.290n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human dihydrofolate reductase (DHFR)

Bioorg Med Chem Lett 9: 75-8 (1999)


BindingDB Entry DOI: 10.7270/Q2SX6CCT
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50073752
PNG
((R)-2-({5-[2-(2,4-Diamino-5,6,7,8-tetrahydro-pyrid...)
Show SMILES C[C@](CCC(O)=O)(NC(=O)c1ccc(CCC2CNc3nc(N)nc(N)c3C2)s1)C(O)=O
Show InChI InChI=1S/C20H26N6O5S/c1-20(18(30)31,7-6-14(27)28)26-17(29)13-5-4-11(32-13)3-2-10-8-12-15(21)24-19(22)25-16(12)23-9-10/h4-5,10H,2-3,6-9H2,1H3,(H,26,29)(H,27,28)(H,30,31)(H5,21,22,23,24,25)/t10?,20-/m1/s1
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 0.690n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human dihydrofolate reductase (DHFR)

Bioorg Med Chem Lett 9: 75-8 (1999)


BindingDB Entry DOI: 10.7270/Q2SX6CCT
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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 2n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from rat mu opioid receptor expressed in HEK cells after 60 mins

Bioorg Med Chem 22: 4694-703 (2014)


Article DOI: 10.1016/j.bmc.2014.07.012
BindingDB Entry DOI: 10.7270/Q2H133NH
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50005429
PNG
(CHEMBL4070288)
Show SMILES CCc1ccc(cc1)C(=O)NCC1N(C)CCc2ccccc12
Show InChI InChI=1S/C40H51N3O5S/c1-6-27(4)25-41-37(45)24-36(44)35(21-26(2)3)42-39(47)40(49(5)48)43-38(46)32(22-30-17-11-15-28-13-7-9-19-33(28)30)23-31-18-12-16-29-14-8-10-20-34(29)31/h7-20,26-27,32,35-36,40,44H,6,21-25H2,1-5H3,(H,41,45)(H,42,47)(H,43,46)/t27-,35+,36+,40?,49?/m0/s1
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 2.30n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from recombinant human MOR expressed in HEK cell membranes incubated for 60 mins

Eur J Med Chem 126: 202-217 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.003
BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435111
PNG
(US10584120, Compound 45)
Show SMILES O=C1NC(=O)N(C1c1ccc(cc1)-c1nnn(CC2CC2)n1)c1ccc2[nH]cnc2c1
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 4n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435104
PNG
(US10584120, Compound 38)
Show SMILES O=C1NC(=O)N(C1c1ccc(cc1)-c1csc(n1)C1CC1)c1ccc2[nH]cnc2c1
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 4n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435105
PNG
(US10584120, Compound 39)
Show SMILES O=C1NC(=O)N(C1c1ccc(cc1)-c1cnc(s1)C1CC1)c1ccc2[nH]cnc2c1
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 4n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50007985
PNG
(CHEMBL4097865)
Show SMILES CCc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C42H51ClN8O8S/c1-42(2,3)59-41(58)51-33(22-26-24-46-30-14-8-7-13-29(26)30)38(56)48-31(15-9-10-20-45-40(60)47-28-18-16-27(43)17-19-28)37(55)50-34(23-35(52)53)39(57)49-32(36(44)54)21-25-11-5-4-6-12-25/h4-8,11-14,16-19,24,31-34,46H,9-10,15,20-23H2,1-3H3,(H2,44,54)(H,48,56)(H,49,57)(H,50,55)(H,51,58)(H,52,53)(H2,45,47,60)/t31-,32?,33?,34?/m0/s1
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 4.70n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Agonist activity at human MOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-mediated cAMP accumulation after...

Eur J Med Chem 126: 202-217 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.003
BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435108
PNG
(US10584120, Compound 42)
Show SMILES CCCn1nnc(n1)-c1ccc(cc1)C1N(C(=O)NC1=O)c1ccc2[nH]cnc2c1
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 5n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50042064
PNG
(CHEMBL4097466)
Show SMILES CN1CCc2ccccc2C1CNC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C24H24N2O2/c1-26-17-11-12-18(26)14-19(13-17)28-24(27)21-15-23(16-7-3-2-4-8-16)25-22-10-6-5-9-20(21)22/h2-10,15,17-19H,11-14H2,1H3
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 5.30n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from recombinant human MOR expressed in HEK cell membranes incubated for 60 mins

Eur J Med Chem 126: 202-217 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.003
BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435128
PNG
(US10584120, Compound 62)
Show SMILES COCc1cc(cs1)-c1ccc(C2CNC(=O)N2c2ccc3[nH]cnc3c2)c(F)c1F
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 6n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435114
PNG
(US10584120, Compound 47)
Show SMILES O=C1NC(=O)N(C1c1ccc(cc1)-c1nnn(CC#C)n1)c1ccc2[nH]cnc2c1
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 6n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM14028
PNG
((S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]...)
Show SMILES C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(C)c12 |r|
Show InChI InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1
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 6n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ROCK1 by homogenous luciferase assay

J Med Chem 53: 759-77 (2010)


Article DOI: 10.1021/jm9014263
BindingDB Entry DOI: 10.7270/Q2V125RD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50015426
PNG
(CHEMBL4070750)
Show SMILES Cc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C14H13N3O4S/c1-8-11(13(18)21-2)12(16-14(15-8)22-3)9-5-4-6-10(7-9)17(19)20/h4-7H,1-3H3
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 6.5n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from recombinant human MOR expressed in HEK cell membranes incubated for 60 mins

Eur J Med Chem 126: 202-217 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.003
BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50009239
PNG
(CHEMBL4092125)
Show SMILES CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28+,29-,30?,31-,32?,33+,35-,36-/m0/s1
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 6.90n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from recombinant human MOR expressed in HEK cell membranes incubated for 60 mins

Eur J Med Chem 126: 202-217 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.003
BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435126
PNG
(US10584120, Compound 60)
Show SMILES Cc1cc(cs1)-c1ccc(C2CNC(=O)N2c2ccc3[nH]cnc3c2)c(F)c1F
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 7n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435123
PNG
(US10584120, Compound 56)
Show SMILES Fc1c(F)c(ccc1[C@H]1CNC(=O)N1c1ccc2[nH]cnc2c1)-c1csc(c1)C(F)(F)F |r|
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 7n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435112
PNG
(US10584120, Compound 46)
Show SMILES FC(F)(F)Cn1nnc(n1)-c1ccc(cc1)C1N(C(=O)NC1=O)c1ccc2[nH]cnc2c1
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 8n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435109
PNG
(US10584120, Compound 43)
Show SMILES CC(C)n1nnc(n1)-c1ccc(cc1)C1N(C(=O)NC1=O)c1ccc2[nH]cnc2c1
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 8n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435106
PNG
(US10584120, Compound 40)
Show SMILES FC(F)(F)c1ncc(s1)-c1ccc(cc1)C1N(C(=O)NC1=O)c1ccc2[nH]cnc2c1
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 9n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50073753
PNG
((R)-2-({5-[2-(2,4-Diamino-5,6,7,8-tetrahydro-pyrid...)
Show SMILES C[C@](CCC(O)=O)(NC(=O)c1ccc(CCC2CNc3nc(N)nc(N)c3C2)o1)C(O)=O
Show InChI InChI=1S/C20H26N6O6/c1-20(18(30)31,7-6-14(27)28)26-17(29)13-5-4-11(32-13)3-2-10-8-12-15(21)24-19(22)25-16(12)23-9-10/h4-5,10H,2-3,6-9H2,1H3,(H,26,29)(H,27,28)(H,30,31)(H5,21,22,23,24,25)/t10?,20-/m1/s1
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 9.90n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human dihydrofolate reductase (DHFR)

Bioorg Med Chem Lett 9: 75-8 (1999)


BindingDB Entry DOI: 10.7270/Q2SX6CCT
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435116
PNG
(US10584120, Compound 49)
Show SMILES CCC#CCn1nnc(n1)-c1ccc(cc1)C1N(C(=O)NC1=O)c1ccc2[nH]cnc2c1
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 10n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435115
PNG
(US10584120, Compound 48)
Show SMILES CC#CCn1nnc(n1)-c1ccc(cc1)C1N(C(=O)NC1=O)c1ccc2[nH]cnc2c1
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 10n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435110
PNG
(US10584120, Compound 44)
Show SMILES CC(C)Cn1nnc(n1)-c1ccc(cc1)C1N(C(=O)NC1=O)c1ccc2[nH]cnc2c1
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 10n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435129
PNG
(US10584120, Compound 63)
Show SMILES CCOCc1cc(cs1)-c1ccc(C2CNC(=O)N2c2ccc3[nH]cnc3c2)c(F)c1F
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 11n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435107
PNG
(US10584120, Compound 41)
Show SMILES Cn1nnc(n1)-c1ccc(cc1)C1N(C(=O)NC1=O)c1ccc2[nH]cnc2c1
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 12n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435117
PNG
(US10584120, Compound 50)
Show SMILES Clc1ccc(Cn2nnc(n2)-c2ccc(cc2)C2N(C(=O)NC2=O)c2ccc3[nH]cnc3c2)cc1
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 13n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435130
PNG
(US10584120, Compound 64)
Show SMILES COC(=O)c1cc(cs1)-c1ccc(C2CNC(=O)N2c2ccc3[nH]cnc3c2)c(F)c1F
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 13n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435127
PNG
(US10584120, Compound 61)
Show SMILES CCc1cc(cs1)-c1ccc(C2CNC(=O)N2c2ccc3[nH]cnc3c2)c(F)c1F
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 16n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435078
PNG
(US10584120, Compound 9)
Show SMILES FC(F)(F)c1ncc(s1)-c1ccc(cc1)[C@H]1CNC(=O)N1c1ccc2[nH]cnc2c1 |r|
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 16n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435103
PNG
(US10584120, Compound 37)
Show SMILES FC(F)(F)c1csc(n1)-c1ccc(cc1)C1N(C(=O)NC1=O)c1ccc2[nH]cnc2c1
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 18n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435125
PNG
(US10584120, Compound 59)
Show SMILES Fc1c(F)c(ccc1C1CNC(=O)N1c1ccc2[nH]cnc2c1)-c1csc(Cl)c1
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 19n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435131
PNG
(US10584120, Compound 65)
Show SMILES Fc1c(F)c(ccc1C1CNC(=O)N1c1ccc2[nH]cnc2c1)-c1ccsc1
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 20n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435075
PNG
(US10584120, Compound 7)
Show SMILES O=C1NCC(N1c1ccc2[nH]cnc2c1)c1ccc(cc1)-c1cnc(s1)C1CC1
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 21n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435121
PNG
(US10584120, Compound 54)
Show SMILES Fc1cc(ccc1-c1csc(c1)C(F)(F)F)[C@H]1CNC(=O)N1c1ccc2[nH]cnc2c1 |r|
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 23n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435118
PNG
(US10584120, Compound 51)
Show SMILES COc1ccc(Cn2nnc(n2)-c2ccc(cc2)C2N(C(=O)NC2=O)c2ccc3[nH]cnc3c2)cc1
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 24n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))		BDBM50375654
PNG
(CHEMBL99203 | US11633415, Compound 5-iodotubercidi...)
Show SMILES Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
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 30n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human placental adenosine kinase

J Med Chem 36: 3424-30 (1993)


BindingDB Entry DOI: 10.7270/Q2NG4R8J
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50003896
PNG
((DDATHF) 5,10-Dideazatetrahydrofolic acid2-{4-[2-(...)
Show SMILES Nc1nc2NCC(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)
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 30n/an/an/an/an/an/an/an/a



Princeton University

Curated by ChEMBL


Assay Description
Compound was evaluated for competitive inhibition of recombinant mouse thymidylate synthase

J Med Chem 35: 4450-4 (1992)


BindingDB Entry DOI: 10.7270/Q2RR1ZV6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50008523
PNG
(CHEMBL4071332)
Show SMILES CN1CCc2ccccc2C1CNC(=O)c1ccc(C)c(C)c1
Show InChI InChI=1S/C32H54N4O8/c1-4-12-22(34-30(43)24(18-21-15-10-7-11-16-21)36-31(44)32(3,33)5-2)29(42)35-23(17-20-13-8-6-9-14-20)26(39)28(41)27(40)25(38)19-37/h7,10-11,15-16,20,22-28,37-41H,4-6,8-9,12-14,17-19,33H2,1-3H3,(H,34,43)(H,35,42)(H,36,44)/t22?,23-,24?,25+,26+,27+,28+,32?/m0/s1
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 31n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from recombinant human MOR expressed in HEK cell membranes incubated for 60 mins

Eur J Med Chem 126: 202-217 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.003
BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435102
PNG
(US10584120, Compound 36)
Show SMILES FC(F)(F)c1cc(cs1)-c1ccc(cc1)[C@H]1CNC(=O)N1c1ccc2[nH]cnc2c1 |r|
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 32n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435090
PNG
(US10584120, Compound 21)
Show SMILES CC(C)n1nnc(n1)-c1ccc(cc1)C1CNC(=O)N1c1ccc2[nH]cnc2c1
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 36n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50015433
PNG
(CHEMBL4105599)
Show SMILES Cc1ccc(cc1C)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C16H18N4O4/c1-5-24-15(21)13-10(2)17-16(19(3)4)18-14(13)11-7-6-8-12(9-11)20(22)23/h6-9H,5H2,1-4H3
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 36n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from recombinant human MOR expressed in HEK cell membranes incubated for 60 mins

Eur J Med Chem 126: 202-217 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.003
BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435097
PNG
(US10584120, Compound 28)
Show SMILES Fc1c(F)c(ccc1C1CNC(=O)N1c1ccc2[nH]cnc2c1)-c1csc(c1)C(F)(F)F
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 39n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens (Human))		BDBM50368712
PNG
(CHEMBL608051)
Show SMILES Nc1ncnc2n(nc(I)c12)C1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H12IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-6,10,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,10?/m1/s1
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 40n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human placental adenosine kinase

J Med Chem 36: 3424-30 (1993)


BindingDB Entry DOI: 10.7270/Q2NG4R8J
More data for this
Ligand-Target Pair
Glutaminyl-peptide cyclotransferase


(Homo sapiens (Human))		BDBM435076
PNG
(US10584120, Compound 8)
Show SMILES FC(F)(F)c1ncc(s1)-c1ccc(cc1)C1CNC(=O)N1c1ccc2[nH]cnc2c1
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 49n/an/an/an/an/an/an/an/a



National Health Research Institutes; Academia Sinica

US Patent


Assay Description
An inhibition activity assay of QC inhibitors was conducted. See Huang et al., J. Biol. Chem. 2011, 286, 12439-12449. A reaction mixture containing 3...

US Patent US10584120 (2020)


BindingDB Entry DOI: 10.7270/Q2ZK5K20
More data for this
Ligand-Target Pair
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