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Compile Data Set for Download or QSAR

Found 918 hits with Last Name = 'ko' and Initial = 'tp'   
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
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM19461
PNG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
Show SMILES Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1
Show InChI InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
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PubMed
0.00110n/a 1.00E+3n/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92556
PNG
(Neoflavonoid, 8)
Show SMILES COc1cc(cc(OC)c1O)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1/C18H16O7/c1-21-15-3-9(4-16(22-2)18(15)20)10-6-17(19)25-12-7-14-13(5-11(10)12)23-8-24-14/h3-5,7,10,20H,6,8H2,1-2H3
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0.00182n/a 1.21E+4n/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92555
PNG
(Neoflavonoid, 7)
Show SMILES COc1cc(cc(OC)c1OC)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1/C19H18O7/c1-21-16-4-10(5-17(22-2)19(16)23-3)11-7-18(20)26-13-8-15-14(6-12(11)13)24-9-25-15/h4-6,8,11H,7,9H2,1-3H3
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0.00216n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92557
PNG
(Neoflavonoid, 9)
Show SMILES COc1cc(cc(OC)c1OC(C)=O)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1/C20H18O8/c1-10(21)27-20-17(23-2)4-11(5-18(20)24-3)12-7-19(22)28-14-8-16-15(6-13(12)14)25-9-26-16/h4-6,8,12H,7,9H2,1-3H3
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0.00256n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92559
PNG
(Neoflavonoid, 11)
Show SMILES COc1cc(OC)c2C(CC(=O)Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C20H22O7/c1-22-12-8-14(23-2)19-13(10-18(21)27-15(19)9-12)11-6-16(24-3)20(26-5)17(7-11)25-4/h6-9,13H,10H2,1-5H3
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0.00425n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92560
PNG
(Neoflavonoid, 19)
Show SMILES COc1cc(cc(OC)c1OC)C1CC(=O)Nc2cc3OCOc3cc12
Show InChI InChI=1/C19H19NO6/c1-22-16-4-10(5-17(23-2)19(16)24-3)11-7-18(21)20-13-8-15-14(6-12(11)13)25-9-26-15/h4-6,8,11H,7,9H2,1-3H3,(H,20,21)
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0.00597n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92558
PNG
(Neoflavonoid, 10)
Show SMILES COc1ccc2C(CC(=O)Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C19H20O6/c1-21-12-5-6-13-14(10-18(20)25-15(13)9-12)11-7-16(22-2)19(24-4)17(8-11)23-3/h5-9,14H,10H2,1-4H3
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0.00838n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM92561
PNG
(Neoflavonoid, 20)
Show SMILES COc1cc(cc(OC)c1O)C1CC(=O)Nc2cc3OCOc3cc12
Show InChI InChI=1/C18H17NO6/c1-22-15-3-9(4-16(23-2)18(15)21)10-6-17(20)19-12-7-14-13(5-11(10)12)24-8-25-14/h3-5,7,10,21H,6,8H2,1-2H3,(H,19,20)
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0.0118n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM13061
PNG
(4,4 -(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitr...)
Show SMILES N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
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0.0200n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM8611
PNG
(4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonit...)
Show SMILES N#Cc1ccc(cc1)C1CCCc2cncn12
Show InChI InChI=1/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2
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0.0500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366125
PNG
(CHEMBL1957214)
Show SMILES c1sc(nc1-c1cccnc1)-c1ccncc1
Show InChI InChI=1S/C13H9N3S/c1-2-11(8-15-5-1)12-9-17-13(16-12)10-3-6-14-7-4-10/h1-9H
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0.0600n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM10015
PNG
(2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1...)
Show SMILES CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N
Show InChI InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
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0.130n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50058126
PNG
(2-[2-(6-Methyl-benzo[1,3]dioxol-5-yl)-acetyl]-thio...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2cc3OCOc3cc2C)c1Cl
Show InChI InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3
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0.430n/an/an/an/an/an/an/an/a



ImmunoPharmaceutics Inc.

Curated by ChEMBL


Assay Description
Binding affinity against human Endothelin A receptor


J Med Chem 40: 1690-7 (1997)


Article DOI: 10.1021/jm9700068
BindingDB Entry DOI: 10.7270/Q2222SWV
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366128
PNG
(CHEMBL1957217)
Show SMILES COc1cc(ccn1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H11N3OS/c1-18-13-7-10(4-6-16-13)14-17-12(9-19-14)11-3-2-5-15-8-11/h2-9H,1H3
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0.650n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366129
PNG
(CHEMBL1957218)
Show SMILES Cc1cnccc1-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H11N3S/c1-10-7-16-6-4-12(10)14-17-13(9-18-14)11-3-2-5-15-8-11/h2-9H,1H3
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3.20n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366127
PNG
(CHEMBL1957216)
Show SMILES Clc1cc(ccn1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C13H8ClN3S/c14-12-6-9(3-5-16-12)13-17-11(8-18-13)10-2-1-4-15-7-10/h1-8H
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8.20n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Geranylgeranyl diphosphate synthase (GGPPS)


(Saccharomyces cerevisiae (Yeast))
BDBM25297
PNG
(1-(2-hydrogen phosphonato-2-hydroxy-2-phosphonoeth...)
Show SMILES OC(C[n+]1cccc(c1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)([O-])=O
Show InChI InChI=1/C19H19NO7P2/c21-19(28(22,23)24,29(25,26)27)14-20-11-5-10-18(13-20)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H3-,22,23,24,25,26,27)
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10n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25266
PNG
(BPH-628 | bisphosphonate, 21 | {1-hydroxy-2-[3-(4-...)
Show SMILES OC(Cc1cccc(c1)-c1ccc(cc1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-5-4-8-19(13-15)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
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20n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to human GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Geranylgeranyl diphosphate synthase (GGPPS)


(Saccharomyces cerevisiae (Yeast))
BDBM25279
PNG
(BPH-608 | bisphosphonate, 31 | {1-hydroxy-2-[3-(3-...)
Show SMILES OC(Cc1cccc(c1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
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30n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Geranylgeranyl diphosphate synthase (GGPPS)


(Saccharomyces cerevisiae (Yeast))
BDBM25266
PNG
(BPH-628 | bisphosphonate, 21 | {1-hydroxy-2-[3-(4-...)
Show SMILES OC(Cc1cccc(c1)-c1ccc(cc1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-5-4-8-19(13-15)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
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30n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366134
PNG
(CHEMBL1957223)
Show SMILES COc1ccc(cn1)-c1csc(n1)-c1cccnc1
Show InChI InChI=1S/C14H11N3OS/c1-18-13-5-4-10(8-16-13)12-9-19-14(17-12)11-3-2-6-15-7-11/h2-9H,1H3
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35n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM92520
PNG
(TG-0204998)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1)C(=O)NC(C[C@@H]1CCNC1=O)=CCC(C)=O
Show InChI InChI=1/C32H47N5O7/c1-20(2)16-25(28(40)35-24(13-12-21(3)38)17-23-14-15-33-27(23)39)36-29(41)26(18-34-30(42)32(4,5)6)37-31(43)44-19-22-10-8-7-9-11-22/h7-11,13,20,23,25-26H,12,14-19H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/b24-13+/t23-,25-,26-/s2
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38 -42.4n/an/an/an/an/a6.525



National Yang-Ming University



Assay Description
Peptidomimetic inhibitors against CVB3 3Cpro and SARS-CoV 3CLpro. The inhibition constant of SARS 3CLpro was analyzed with reverse-phase HPLC using a...


J Biol Chem 284: 7646-55 (2009)


Article DOI: 10.1074/jbc.M807947200
BindingDB Entry DOI: 10.7270/Q2SN07KT
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11233
PNG
(N-[(benzyloxy)carbonyl]-O-(tert-butyl)-L-threonyl-...)
Show SMILES C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24-,25-,26-,27-/s2
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54 -41.5n/an/an/an/an/a6.525



National Yang-Ming University



Assay Description
Peptidomimetic inhibitors against CVB3 3Cpro and SARS-CoV 3CLpro. The inhibition constant of SARS 3CLpro was analyzed with reverse-phase HPLC using a...


J Biol Chem 284: 7646-55 (2009)


Article DOI: 10.1074/jbc.M807947200
BindingDB Entry DOI: 10.7270/Q2SN07KT
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11232
PNG
(N-[(benzyloxy)carbonyl]-O-(tert-butyl)-L-threonyl-...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C
Show InChI InChI=1/C33H50N4O8/c1-8-43-27(38)15-14-25(19-24-16-17-34-29(24)39)35-30(40)26(18-21(2)3)36-31(41)28(22(4)45-33(5,6)7)37-32(42)44-20-23-12-10-9-11-13-23/h9-15,21-22,24-26,28H,8,16-20H2,1-7H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/b15-14+/t22?,24-,25+,26-,28-/s2
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58 -41.3n/an/an/an/an/a6.525



National Yang-Ming University



Assay Description
Peptidomimetic inhibitors against CVB3 3Cpro and SARS-CoV 3CLpro. The inhibition constant of SARS 3CLpro was analyzed with reverse-phase HPLC using a...


J Biol Chem 284: 7646-55 (2009)


Article DOI: 10.1074/jbc.M807947200
BindingDB Entry DOI: 10.7270/Q2SN07KT
More data for this
Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25279
PNG
(BPH-608 | bisphosphonate, 31 | {1-hydroxy-2-[3-(3-...)
Show SMILES OC(Cc1cccc(c1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
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60n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to human GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Geranylgeranyl diphosphate synthase (GGPPS)


(Saccharomyces cerevisiae (Yeast))
BDBM25289
PNG
(bisphosphonate, 38 | {1-hydroxy-2-[3-(3-phenylphen...)
Show SMILES OC(COc1cccc(c1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
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60n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366120
PNG
(CHEMBL1601919)
Show SMILES c1sc(nc1-c1cccnc1)-c1ccccc1
Show InChI InChI=1S/C14H10N2S/c1-2-5-11(6-3-1)14-16-13(10-17-14)12-7-4-8-15-9-12/h1-10H
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63n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25284
PNG
((1-hydroxy-2-{3-[3-(naphthalene-2-sulfonamido)phen...)
Show SMILES OC(Cc1cccc(c1)-c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C24H23NO9P2S/c26-24(35(27,28)29,36(30,31)32)16-17-5-3-8-19(13-17)20-9-4-10-22(14-20)25-37(33,34)23-12-11-18-6-1-2-7-21(18)15-23/h1-15,25-26H,16H2,(H2,27,28,29)(H2,30,31,32)
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70n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to human GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Geranylgeranyl diphosphate synthase (GGPPS)


(Saccharomyces cerevisiae (Yeast))
BDBM25284
PNG
((1-hydroxy-2-{3-[3-(naphthalene-2-sulfonamido)phen...)
Show SMILES OC(Cc1cccc(c1)-c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C24H23NO9P2S/c26-24(35(27,28)29,36(30,31)32)16-17-5-3-8-19(13-17)20-9-4-10-22(14-20)25-37(33,34)23-12-11-18-6-1-2-7-21(18)15-23/h1-15,25-26H,16H2,(H2,27,28,29)(H2,30,31,32)
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80n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366132
PNG
(CHEMBL1957221)
Show SMILES COc1ccc(cn1)-c1csc(n1)-c1ccncc1
Show InChI InChI=1S/C14H11N3OS/c1-18-13-3-2-11(8-16-13)12-9-19-14(17-12)10-4-6-15-7-5-10/h2-9H,1H3
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83n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50064015
PNG
(7-Propyl-azepan-(2Z)-ylideneamine; hydrochloride |...)
Show SMILES CCCC1CCCCC(N)=N1
Show InChI InChI=1/C9H18N2/c1-2-5-8-6-3-4-7-9(10)11-8/h8H,2-7H2,1H3,(H2,10,11)
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90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against L-arginine binding to Inducible nitric oxide synthase


J Med Chem 41: 1361-6 (1998)


Article DOI: 10.1021/jm9704715
BindingDB Entry DOI: 10.7270/Q2348M29
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM92521
PNG
(TG-0205486)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)NC(C[C@@H]1CCNC1=O)=CCC(=O)C1CC1
Show InChI InChI=1/C34H50N4O7/c1-21(2)18-27(31(41)36-26(14-15-28(39)24-12-13-24)19-25-16-17-35-30(25)40)37-32(42)29(22(3)45-34(4,5)6)38-33(43)44-20-23-10-8-7-9-11-23/h7-11,14,21-22,24-25,27,29H,12-13,15-20H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/b26-14+/t22?,25-,27-,29-/s2
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99 -40.0n/an/an/an/an/a6.525



National Yang-Ming University



Assay Description
Peptidomimetic inhibitors against CVB3 3Cpro and SARS-CoV 3CLpro. The inhibition constant of SARS 3CLpro was analyzed with reverse-phase HPLC using a...


J Biol Chem 284: 7646-55 (2009)


Article DOI: 10.1074/jbc.M807947200
BindingDB Entry DOI: 10.7270/Q2SN07KT
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366133
PNG
(CHEMBL1957222)
Show SMILES CCOc1ccc(cn1)-c1csc(n1)-c1ccncc1
Show InChI InChI=1S/C15H13N3OS/c1-2-19-14-4-3-12(9-17-14)13-10-20-15(18-13)11-5-7-16-8-6-11/h3-10H,2H2,1H3
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100n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25289
PNG
(bisphosphonate, 38 | {1-hydroxy-2-[3-(3-phenylphen...)
Show SMILES OC(COc1cccc(c1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
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110n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to human GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Geranylgeranyl diphosphate synthase (GGPPS)


(Saccharomyces cerevisiae (Yeast))
BDBM25288
PNG
(BPH-629 | [1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{...)
Show SMILES OC(Cc1cccc(c1)-c1cccc2c1oc1ccccc21)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)
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110n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25288
PNG
(BPH-629 | [1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{...)
Show SMILES OC(Cc1cccc(c1)-c1cccc2c1oc1ccccc21)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)
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110n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to human GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Geranylgeranyl diphosphate synthase (GGPPS)


(Saccharomyces cerevisiae (Yeast))
BDBM25308
PNG
((1-hydroxy-2-{imidazo[1,2-a]pyridin-3-yl}-1-phosph...)
Show SMILES OC(Cc1cnc2ccccn12)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)
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130n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25297
PNG
(1-(2-hydrogen phosphonato-2-hydroxy-2-phosphonoeth...)
Show SMILES OC(C[n+]1cccc(c1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)([O-])=O
Show InChI InChI=1/C19H19NO7P2/c21-19(28(22,23)24,29(25,26)27)14-20-11-5-10-18(13-20)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H3-,22,23,24,25,26,27)
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230n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to human GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366122
PNG
(CHEMBL1957211)
Show SMILES Clc1ccc(cc1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H9ClN2S/c15-12-5-3-10(4-6-12)14-17-13(9-18-14)11-2-1-7-16-8-11/h1-9H
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234n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Geranylgeranyl diphosphate synthase (GGPPS)


(Saccharomyces cerevisiae (Yeast))
BDBM12578
PNG
(2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)
Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
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260n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366130
PNG
(CHEMBL1957219)
Show SMILES Brc1ccc(cn1)-c1csc(n1)-c1ccncc1
Show InChI InChI=1S/C13H8BrN3S/c14-12-2-1-10(7-16-12)11-8-18-13(17-11)9-3-5-15-6-4-9/h1-8H
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285n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM92521
PNG
(TG-0205486)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)NC(C[C@@H]1CCNC1=O)=CCC(=O)C1CC1
Show InChI InChI=1/C34H50N4O7/c1-21(2)18-27(31(41)36-26(14-15-28(39)24-12-13-24)19-25-16-17-35-30(25)40)37-32(42)29(22(3)45-34(4,5)6)38-33(43)44-20-23-10-8-7-9-11-23/h7-11,14,21-22,24-25,27,29H,12-13,15-20H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/b26-14+/t22?,25-,27-,29-/s2
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400 -36.5n/an/an/an/an/a6.525



National Yang-Ming University



Assay Description
Peptidomimetic inhibitors against CVB3 3Cpro and SARS-CoV 3CLpro. The inhibition constant of SARS 3CLpro was analyzed with reverse-phase HPLC using a...


J Biol Chem 284: 7646-55 (2009)


Article DOI: 10.1074/jbc.M807947200
BindingDB Entry DOI: 10.7270/Q2SN07KT
More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM92520
PNG
(TG-0204998)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1)C(=O)NC(C[C@@H]1CCNC1=O)=CCC(C)=O
Show InChI InChI=1/C32H47N5O7/c1-20(2)16-25(28(40)35-24(13-12-21(3)38)17-23-14-15-33-27(23)39)36-29(41)26(18-34-30(42)32(4,5)6)37-31(43)44-19-22-10-8-7-9-11-22/h7-11,13,20,23,25-26H,12,14-19H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/b24-13+/t23-,25-,26-/s2
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800 -34.8n/an/an/an/an/a6.525



National Yang-Ming University



Assay Description
Peptidomimetic inhibitors against CVB3 3Cpro and SARS-CoV 3CLpro. The inhibition constant of SARS 3CLpro was analyzed with reverse-phase HPLC using a...


J Biol Chem 284: 7646-55 (2009)


Article DOI: 10.1074/jbc.M807947200
BindingDB Entry DOI: 10.7270/Q2SN07KT
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366118
PNG
(CHEMBL1957208)
Show SMILES Brc1cccc(c1)-c1nc(ns1)-c1cccnc1
Show InChI InChI=1S/C13H8BrN3S/c14-11-5-1-3-9(7-11)13-16-12(17-18-13)10-4-2-6-15-8-10/h1-8H
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1.16E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366131
PNG
(CHEMBL1957220)
Show SMILES Brc1ccc(cn1)-c1csc(n1)-c1cccnc1
Show InChI InChI=1S/C13H8BrN3S/c14-12-4-3-9(7-16-12)11-8-18-13(17-11)10-2-1-5-15-6-10/h1-8H
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1.48E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM11232
PNG
(N-[(benzyloxy)carbonyl]-O-(tert-butyl)-L-threonyl-...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C
Show InChI InChI=1/C33H50N4O8/c1-8-43-27(38)15-14-25(19-24-16-17-34-29(24)39)35-30(40)26(18-21(2)3)36-31(41)28(22(4)45-33(5,6)7)37-32(42)44-20-23-12-10-9-11-13-23/h9-15,21-22,24-26,28H,8,16-20H2,1-7H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/b15-14+/t22?,24-,25+,26-,28-/s2
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1.50E+3 -33.2n/an/an/an/an/a6.525



National Yang-Ming University



Assay Description
Peptidomimetic inhibitors against CVB3 3Cpro and SARS-CoV 3CLpro. The inhibition constant of SARS 3CLpro was analyzed with reverse-phase HPLC using a...


J Biol Chem 284: 7646-55 (2009)


Article DOI: 10.1074/jbc.M807947200
BindingDB Entry DOI: 10.7270/Q2SN07KT
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366123
PNG
(CHEMBL1957212)
Show SMILES Brc1ccc(cc1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H9BrN2S/c15-12-5-3-10(4-6-12)14-17-13(9-18-14)11-2-1-7-16-8-11/h1-9H
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1.72E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25308
PNG
((1-hydroxy-2-{imidazo[1,2-a]pyridin-3-yl}-1-phosph...)
Show SMILES OC(Cc1cnc2ccccn12)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)
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1.80E+3n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to human GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM11233
PNG
(N-[(benzyloxy)carbonyl]-O-(tert-butyl)-L-threonyl-...)
Show SMILES C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24-,25-,26-,27-/s2
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2.50E+3 -32.0n/an/an/an/an/a6.525



National Yang-Ming University



Assay Description
Peptidomimetic inhibitors against CVB3 3Cpro and SARS-CoV 3CLpro. The inhibition constant of SARS 3CLpro was analyzed with reverse-phase HPLC using a...


J Biol Chem 284: 7646-55 (2009)


Article DOI: 10.1074/jbc.M807947200
BindingDB Entry DOI: 10.7270/Q2SN07KT
More data for this
Ligand-Target Pair
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM50366126
PNG
(CHEMBL1957215)
Show SMILES Oc1ccc(cc1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H10N2OS/c17-12-5-3-10(4-6-12)14-16-13(9-18-14)11-2-1-7-15-8-11/h1-9,17H
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2.55E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
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