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Compile Data Set for Download or QSAR

Found 98 hits with Last Name = 'la monica' and Initial = 'g'   
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
Replicase polyprotein 1ab


(2019-nCoV)		BDBM496902
PNG
(CVD-0018409 | PF-07321332 | US11351149, Example 13...)
Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C
Show InChI InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
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 3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against Dihydrofolate reductase enzyme purified from Plasmodium berghei.

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50405457
PNG
(CHEMBL5283903)
Show SMILES CC(C)Cn1c2ccc3[nH]c(nc3c2c(=O)n(C)c1=O)C(C)(C)C
Show InChI InChI=1S/C18H24N4O2/c1-10(2)9-22-12-8-7-11-14(20-16(19-11)18(3,4)5)13(12)15(23)21(6)17(22)24/h7-8,10H,9H2,1-6H3,(H,19,20)
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 13n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human platelet Thromboxane synthetase

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM512571
PNG
(acs.jmedchem.1c00409_ST.164)
Show SMILES O=c1n(Cc2ccco2)[se]c2ccccc12
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 31n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of dihydrofolate reductasefrom rat liver at 1x10E6 M

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50405456
PNG
(CHEMBL5287345)
Show SMILES CC(C)Cn1c2ccc3n(Cc4ccccc4)cnc3c2c(=O)n(C)c1=O
Show InChI InChI=1S/C21H22N4O2/c1-14(2)11-25-16-9-10-17-19(18(16)20(26)23(3)21(25)27)22-13-24(17)12-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3
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 35n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against sheep seminal vesicle prostaglandin synthetase

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50405455
PNG
(CHEMBL3427167)
Show SMILES CC(C)Cn1c2ccc3ncn(Cc4ccccc4)c3c2c(=O)n(C)c1=O
Show InChI InChI=1S/C21H22N4O2/c1-14(2)11-25-17-10-9-16-19(18(17)20(26)23(3)21(25)27)24(13-22-16)12-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3
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 36n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human platelet Thromboxane synthetase

Citation and Details
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Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM512583
PNG
(acs.jmedchem.1c00409_ST.176)
Show SMILES O=c1n(Cc2ccco2)sc2ccccc12
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 78n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of dihydrofolate reductasefrom rat liver at 1x10E6 M

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM419133
PNG
(BDBM429386 | GC376)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S([O-])(=O)=O
Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m1/s1
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 94n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against Dihydrofolate reductase enzyme purified from rat liver.

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM12311
PNG
((1R,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxop...)
Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1
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 1.18E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive antagonism of Histamine H2 receptor in the isolated guinea pig atrium

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Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM496871
PNG
(indole chloropyridinyl-ester derived, 2)
Show SMILES Clc1cncc(OC(=O)c2cccc3NCCc23)c1
Show InChI InChI=1S/C14H11ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-3,6-8,17H,4-5H2
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 2.15E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of dihydrofolate reductasefrom rat liver at 1x10E6 M

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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 1.57E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against Dihydrofolate reductase enzyme purified from Plasmodium berghei.

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM496139
PNG
(CVD-0013700 | PAU-WEI-5b8d5051-1)
Show SMILES CC(C)(C)c1ccc(cc1)N([C@H](C(=O)NCCc1cccc(F)c1)c1cccnc1)C(=O)C=C
Show InChI InChI=1S/C28H30FN3O2/c1-5-25(33)32(24-13-11-22(12-14-24)28(2,3)4)26(21-9-7-16-30-19-21)27(34)31-17-15-20-8-6-10-23(29)18-20/h5-14,16,18-19,26H,1,15,17H2,2-4H3,(H,31,34)/t26-/m0/s1
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 3.84E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against Dihydrofolate reductase enzyme purified from Plasmodium berghei.

Citation and Details
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50069985
PNG
((S)-4-methyl-2-(3-phenyl-propionylamino)-pentanoic...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C26H41N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,15,17-19,21-23H,12-14,16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1
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n/an/a 0.150n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of dihydropteroate synthase from Escherichia coli.

Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50202000
PNG
(CHEMBL3973951)
Show SMILES ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C18H14N2O4S/c21-17(20-22)10-8-13-4-3-6-15(12-13)25(23,24)18-11-9-14-5-1-2-7-16(14)19-18/h1-12,22H,(H,20,21)/b10-8+
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n/an/a 0.291n/an/an/an/an/an/a


TBA



Citation and Details
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Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM442762
PNG
(MPI6)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C29H44N4O7/c1-18(2)14-23(26(36)31-22(16-34)15-21-12-13-30-25(21)35)32-27(37)24(19(3)40-29(4,5)6)33-28(38)39-17-20-10-8-7-9-11-20/h7-11,16,18-19,21-24H,12-15,17H2,1-6H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t19?,21-,22-,23-,24-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of dihydropteroate synthase from Escherichia coli.

Citation and Details
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Ligand-Target Pair
Platelet-derived growth factor receptor alpha/beta


(Mus musculus (mouse))		BDBM50610586
PNG
(CHEMBL5280445)
Show SMILES CC1(C)CC(=O)Nc2ccc(cc12)C(=O)NCC1CCC(CC1)\C=C\C(=O)NO |(-6.56,2.88,;-7.33,1.54,;-8.1,2.88,;-8.66,.77,;-8.66,-.77,;-10,-1.54,;-7.33,-1.54,;-5.99,-.77,;-4.66,-1.53,;-3.34,-.76,;-3.34,.77,;-4.66,1.54,;-5.99,.77,;-2.01,1.54,;-2.01,3.08,;-.67,.77,;.66,1.54,;1.99,.77,;3.33,1.54,;4.66,.77,;4.66,-.77,;3.33,-1.54,;1.99,-.77,;5.99,-1.54,;7.33,-.77,;8.66,-1.54,;8.66,-3.08,;10,-.77,;10,.77,)|
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n/an/a 1.5n/an/an/an/an/an/a


TBA



Citation and Details
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Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50239858
PNG
(CHEMBL4067006)
Show SMILES COc1cc(NC(=O)NOCCCCCC(=O)NO)c2nc(OC)cc(C)c2c1
Show InChI InChI=1S/C19H26N4O6/c1-12-9-17(28-3)21-18-14(12)10-13(27-2)11-15(18)20-19(25)23-29-8-6-4-5-7-16(24)22-26/h9-11,26H,4-8H2,1-3H3,(H,22,24)(H2,20,23,25)
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n/an/a 1.70n/an/an/an/an/an/a


TBA



Citation and Details
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Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50247556
PNG
(CHEMBL4104117)
Show SMILES ONC(=O)c1ccc(CNc2cccc3cccnc23)cc1
Show InChI InChI=1S/C17H15N3O2/c21-17(20-22)14-8-6-12(7-9-14)11-19-15-5-1-3-13-4-2-10-18-16(13)15/h1-10,19,22H,11H2,(H,20,21)
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n/an/a 2.70n/an/an/an/an/an/a


TBA



Citation and Details
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Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50405463
PNG
(CHEMBL5267069)
Show SMILES CC1(C)OC[C@H](C\C=C/CCCC(O)=O)[C@H](O1)c1ccccc1
Show InChI InChI=1S/C19H26O4/c1-19(2)22-14-16(12-6-3-4-9-13-17(20)21)18(23-19)15-10-7-5-8-11-15/h3,5-8,10-11,16,18H,4,9,12-14H2,1-2H3,(H,20,21)/b6-3-/t16-,18+/m0/s1
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n/an/a 7.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against sheep seminal vesicle prostaglandin synthetase

Citation and Details
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Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))		BDBM50457751
PNG
(CHEMBL4217087)
Show SMILES COc1cc2c(cc(nc2cc1OCCCN1CCCC1)-c1ccc(C)o1)N(C)C1CCN(C)CC1
Show InChI InChI=1S/C29H40N4O3/c1-21-8-9-27(36-21)25-19-26(32(3)22-10-15-31(2)16-11-22)23-18-28(34-4)29(20-24(23)30-25)35-17-7-14-33-12-5-6-13-33/h8-9,18-20,22H,5-7,10-17H2,1-4H3
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n/an/a 8n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM423466
PNG
(WO2006061714, P39.1 | WO2006061714-ID-11 | cmdc.20...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C26H38N4O6/c1-16(2)12-21(24(33)28-20(14-31)13-19-10-11-27-23(19)32)29-25(34)22(17(3)4)30-26(35)36-15-18-8-6-5-7-9-18/h5-9,14,16-17,19-22H,10-13,15H2,1-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1
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n/an/a 8.5n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of dihydropteroate synthase from Escherichia coli.

Citation and Details
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Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50610587
PNG
(CHEMBL5269169)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)C4CCN(C4=O)c4ccc(F)cc4)cc3)ccnc2cc1OCCCCCCC(=O)NO
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n/an/a 13n/an/an/an/an/an/a


TBA



Citation and Details
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Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50405469
PNG
(CHEMBL5267414)
Show SMILES CCCCC(O)c1cccc(OCc2ccccc2CO)c1
Show InChI InChI=1S/C19H24O3/c1-2-3-11-19(21)15-9-6-10-18(12-15)22-14-17-8-5-4-7-16(17)13-20/h4-10,12,19-21H,2-3,11,13-14H2,1H3
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n/an/a 14n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of dihydropteroate synthase from Escherichia coli.

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50598148
PNG
(CHEMBL5193976)
Show SMILES Fc1ccc(Cl)cc1-n1[se;v2]c2ccccc2c1=O
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n/an/a 15n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of dihydropteroate synthase from Escherichia coli.

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50405459
PNG
(CHEMBL5290282)
Show SMILES CC(C)CCn1c(=O)n(CC(C)C)c2cc3nc[nH]c3cc2c1=O
Show InChI InChI=1S/C18H24N4O2/c1-11(2)5-6-21-17(23)13-7-14-15(20-10-19-14)8-16(13)22(18(21)24)9-12(3)4/h7-8,10-12H,5-6,9H2,1-4H3,(H,19,20)
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n/an/a 15n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human platelet Thromboxane synthetase

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50405458
PNG
(CHEMBL5290927)
Show SMILES CC(C)Cn1c2nc(C)[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C11H16N4O2/c1-6(2)5-15-9-8(12-7(3)13-9)10(16)14(4)11(15)17/h6H,5H2,1-4H3,(H,12,13)
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n/an/a 16n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against human platelet Thromboxane synthetase

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50405464
PNG
(CHEMBL5270743)
Show SMILES CC1(C)OC[C@@H](C\C=C/CCCC(O)=O)[C@H](O1)c1ccccc1
Show InChI InChI=1S/C19H26O4/c1-19(2)22-14-16(12-6-3-4-9-13-17(20)21)18(23-19)15-10-7-5-8-11-15/h3,5-8,10-11,16,18H,4,9,12-14H2,1-2H3,(H,20,21)/b6-3-/t16-,18-/m1/s1
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n/an/a 17n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human platelet Thromboxane synthetase

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM496902
PNG
(CVD-0018409 | PF-07321332 | US11351149, Example 13...)
Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C
Show InChI InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
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n/an/a 19n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of dihydropteroate synthase from Escherichia coli.

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50598146
PNG
(CHEMBL5195364)
Show SMILES [#8-]-[#7+](=O)-c1ccc(cc1)-n1[se;v2]c2ccccc2c1=O
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n/an/a 28n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of dihydropteroate synthase from Escherichia coli.

Citation and Details
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha/beta


(Mus musculus (mouse))		BDBM50610585
PNG
(CHEMBL5267651)
Show SMILES C\C(CNc1cnc2c(Br)cccc2c1)=C/c1ccc(cc1)C(=O)NO
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n/an/a 28n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM61971
PNG
(5-bromanyl-2-phenyl-1,2-benzothiazol-3-one | 5-bro...)
Show SMILES Brc1ccc2sn(-c3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C13H8BrNOS/c14-9-6-7-12-11(8-9)13(16)15(17-12)10-4-2-1-3-5-10/h1-8H
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n/an/a 30n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM512835
PNG
(acs.jmedchem.1c00409_ST.430)
Show SMILES Clc1cncc(OC(=O)c2cc3cc(Cl)ccc3[nH]2)c1
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n/an/a 34n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of dihydropteroate synthase from Escherichia coli.

Citation and Details
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM50610591
PNG
(CHEMBL5275589)
Show SMILES CCCOC(=O)N1CCN(CC1)C(=O)c1ccc2c(Cl)c3CC(CCN)CCc3nc2c1
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n/an/a 40n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM420297
PNG
(acs.jmedchem.1c00409_ST.30 | med.21724, Compound 6...)
Show SMILES Fc1cccc(C[C@H](NC(=O)c2cc3ccccc3[nH]2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)c1
Show InChI InChI=1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/m0/s1
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n/an/a 40n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity against Dihydrofolate reductase enzyme purified from Plasmodium berghei.

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50405456
PNG
(CHEMBL5287345)
Show SMILES CC(C)Cn1c2ccc3n(Cc4ccccc4)cnc3c2c(=O)n(C)c1=O
Show InChI InChI=1S/C21H22N4O2/c1-14(2)11-25-16-9-10-17-19(18(16)20(26)23(3)21(25)27)22-13-24(17)12-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3
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n/an/a 45n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human platelet Thromboxane synthetase

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50405455
PNG
(CHEMBL3427167)
Show SMILES CC(C)Cn1c2ccc3ncn(Cc4ccccc4)c3c2c(=O)n(C)c1=O
Show InChI InChI=1S/C21H22N4O2/c1-14(2)11-25-17-10-9-16-19(18(17)20(26)23(3)21(25)27)24(13-22-16)12-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3
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n/an/a 45n/an/an/an/an/an/a


TBA

Assay Description
Antagonism of Histamine H1 receptor in the isolated guinea pig ileum

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM484194
PNG
(UAWJ9-36-1)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,13,16-20H,4,7-12,14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1
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n/an/a 51n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of dihydropteroate synthase from Escherichia coli.

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM420296
PNG
(Advanced SARS-CoV-2 Inhibitor 11a | MPI10 | acs.jm...)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
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n/an/a 53n/an/an/an/an/an/a


TBA

Assay Description
Tested for inhibition against dihydro folate reductase in Pigeon liver

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM484195
PNG
(UAWJ9-36-3)
Show SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,12,15-19H,8-11,13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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n/an/a 54n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of dihydropteroate synthase from Escherichia coli.

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM429426
PNG
(acs.jmedchem.1c00409_ST.429 | med.21724, Compound ...)
Show SMILES Clc1cncc(OC(=O)c2cccc3cc[nH]c23)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-10-6-11(8-16-7-10)19-14(18)12-3-1-2-9-4-5-17-13(9)12/h1-8,17H
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n/an/a 55n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of dihydropteroate synthase from Escherichia coli.

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50405467
PNG
(CHEMBL5278950)
Show SMILES CCCCCC(O)c1cccc(OCc2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C20H23F3O2/c1-2-3-4-11-19(24)16-8-6-10-18(13-16)25-14-15-7-5-9-17(12-15)20(21,22)23/h5-10,12-13,19,24H,2-4,11,14H2,1H3
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n/an/a 56n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of dihydropteroate synthase from Escherichia coli.

Citation and Details
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha/beta


(Mus musculus (mouse))		BDBM50475239
PNG
(CHEMBL112234)
Show SMILES SCCCCCCC(=O)Nc1cnc2ccccc2c1
Show InChI InChI=1S/C16H20N2OS/c19-16(9-3-1-2-6-10-20)18-14-11-13-7-4-5-8-15(13)17-12-14/h4-5,7-8,11-12,20H,1-3,6,9-10H2,(H,18,19)
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n/an/a 72n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM512571
PNG
(acs.jmedchem.1c00409_ST.164)
Show SMILES O=c1n(Cc2ccco2)[se]c2ccccc12
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n/an/a 74n/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity against beta-2 adrenergic receptor on isolated guinea pig tracheal strips

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50405466
PNG
(CHEMBL5281998)
Show SMILES OC(=O)CCC\C=C/C[C@@H]1COCO[C@@H]1c1ccccc1
Show InChI InChI=1S/C17H22O4/c18-16(19)11-7-2-1-4-10-15-12-20-13-21-17(15)14-8-5-3-6-9-14/h1,3-6,8-9,15,17H,2,7,10-13H2,(H,18,19)/b4-1-/t15-,17-/m1/s1
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n/an/a 80n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of dihydropteroate synthase from Escherichia coli.

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM429299
PNG
(MAC-5576 | jm5b01461, Compound 119)
Show SMILES Clc1cncc(OC(=O)c2cccs2)c1
Show InChI InChI=1S/C10H6ClNO2S/c11-7-4-8(6-12-5-7)14-10(13)9-2-1-3-15-9/h1-6H
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n/an/a 81n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of dihydropteroate synthase from Escherichia coli.

Citation and Details
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))		BDBM50134030
PNG
(9-[4-(N,N-dimethylamino)phenylamino]-3,6-bis(3-pyr...)
Show SMILES CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
Show InChI InChI=1S/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39)
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n/an/a 95n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM442762
PNG
(MPI6)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C29H44N4O7/c1-18(2)14-23(26(36)31-22(16-34)15-21-12-13-30-25(21)35)32-27(37)24(19(3)40-29(4,5)6)33-28(38)39-17-20-10-8-7-9-11-20/h7-11,16,18-19,21-24H,12-15,17H2,1-6H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t19?,21-,22-,23-,24-/m0/s1
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n/an/a 105n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of dihydropteroate synthase from Escherichia coli.

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM512583
PNG
(acs.jmedchem.1c00409_ST.176)
Show SMILES O=c1n(Cc2ccco2)sc2ccccc12
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n/an/a 110n/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity against beta-2 adrenergic receptor on isolated guinea pig tracheal strips

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM46667
PNG
(2-phenyl-1,2-benzothiazol-3-one | 2-phenyl-1,2-ben...)
Show SMILES O=c1n(sc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOS/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
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n/an/a 130n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50405472
PNG
(CHEMBL5267356)
Show SMILES CCCCCC(C)(O)c1cccc(OCc2ccc3ccccc3n2)c1
Show InChI InChI=1S/C23H27NO2/c1-3-4-7-15-23(2,25)19-10-8-11-21(16-19)26-17-20-14-13-18-9-5-6-12-22(18)24-20/h5-6,8-14,16,25H,3-4,7,15,17H2,1-2H3
PDB
MMDB

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UniProtKB/SwissProt
UniProtKB/TrEMBL

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Similars
n/an/a 151n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of dihydropteroate synthase from Escherichia coli.

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50405477
PNG
(CHEMBL5270421)
Show SMILES CCCCC(C)(C)C(=O)c1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C21H26O2/c1-4-5-14-21(2,3)20(22)18-12-9-13-19(15-18)23-16-17-10-7-6-8-11-17/h6-13,15H,4-5,14,16H2,1-3H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
n/an/a 160n/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity against beta-2 adrenergic receptor on isolated guinea pig tracheal strips

Citation and Details
More data for this
Ligand-Target Pair
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