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Compile Data Set for Download or QSAR

Found 744 hits with Last Name = 'srivastava' and Initial = 'p'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50535287
PNG
(CHEMBL4583534)
Show SMILES FC(F)(F)c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C20H23F3N2/c21-20(22,23)18-8-6-16(7-9-18)14-24-19-10-12-25(13-11-19)15-17-4-2-1-3-5-17/h1-9,19,24H,10-15H2
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100n/an/an/an/an/an/an/an/a



Indian Institute of Technology (Banaras Hindu University)

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addit...


Eur J Med Chem 167: 510-524 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.030
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50507554
PNG
(CHEMBL4456911)
Show SMILES OC(CNc1ccc(Cl)cc1)CNc1ccc(cc1)-c1nc2ccccc2o1
Show InChI InChI=1S/C22H20ClN3O2/c23-16-7-11-18(12-8-16)25-14-19(27)13-24-17-9-5-15(6-10-17)22-26-20-3-1-2-4-21(20)28-22/h1-12,19,24-25,27H,13-14H2
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190n/an/an/an/an/an/an/an/a



Indian Institute of Technology (Banaras Hindu University)

Curated by ChEMBL


Assay Description
Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Lineweaver-Burk plot analysis


Eur J Med Chem 163: 116-135 (2019)


Article DOI: 10.1016/j.ejmech.2018.11.049
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50212069
PNG
(CHEMBL3912967)
Show SMILES COc1cc(OC)cc(c1)\N=C\c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C18H21NO5/c1-20-14-8-13(9-15(10-14)21-2)19-11-12-6-16(22-3)18(24-5)17(7-12)23-4/h6-11H,1-5H3/b19-11+
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720n/an/an/an/an/an/an/an/a



Indian Institute of Technology (Banaras Hindu University)

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of electric eel AChE using varying levels of acetylthiocholine iodide substrate preincubated for 20 mins followed by substra...


Bioorg Med Chem 25: 1471-1480 (2017)


Article DOI: 10.1016/j.bmc.2017.01.010
BindingDB Entry DOI: 10.7270/Q27M0B3G
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50512552
PNG
(CHEMBL4444497)
Show SMILES COc1cc(NCc2ccc(Oc3c(N)cccc3Cl)cc2)cc(OC)c1OC
Show InChI InChI=1S/C22H23ClN2O4/c1-26-19-11-15(12-20(27-2)22(19)28-3)25-13-14-7-9-16(10-8-14)29-21-17(23)5-4-6-18(21)24/h4-12,25H,13,24H2,1-3H3
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879n/an/an/an/an/an/an/an/a



Indian Institute of Technology (Banaras Hindu University)

Curated by ChEMBL


Assay Description
Competitive inhibition of human erythrocyte AChE at 10 nM to 10 uM using acetylthiocholine iodide as substrate preincubated for 10 mins followed by s...


Bioorg Med Chem 27: 3650-3662 (2019)


Article DOI: 10.1016/j.bmc.2019.07.001
More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50260298
PNG
(CHEMBL4075687)
Show SMILES NCc1c(c(C(O)=O)c2ccccn12)-c1ccccc1
Show InChI InChI=1S/C16H14N2O2/c17-10-13-14(11-6-2-1-3-7-11)15(16(19)20)12-8-4-5-9-18(12)13/h1-9H,10,17H2,(H,19,20)
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920n/an/an/an/an/an/an/an/a



Indian Institute of Technology (Banaras Hindu University)

Curated by ChEMBL


Assay Description
Non noncompetitive inhibition of human COX-2 preincubated for 5 mins followed by arachidonic acid substrate addition by Lineweaver-Burk plot analysis


Bioorg Med Chem 25: 4424-4432 (2017)


Article DOI: 10.1016/j.bmc.2017.06.027
BindingDB Entry DOI: 10.7270/Q2X92DRP
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a 0.00900n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated fo...


J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a 0.0230n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...


J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50505979
PNG
(CHEMBL4524363)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc2CC3(Cc4ccc(cc4C3)-c3cnc([nH]3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)Cc2c1
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n/an/a 0.0800n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...


J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50505985
PNG
(CHEMBL2024204)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C46H52N8O6/c1-27(2)39(51-45(57)59-5)43(55)53-23-7-9-37(53)41-47-25-35(49-41)33-19-15-31(16-20-33)29-11-13-30(14-12-29)32-17-21-34(22-18-32)36-26-48-42(50-36)38-10-8-24-54(38)44(56)40(28(3)4)52-46(58)60-6/h11-22,25-28,37-40H,7-10,23-24H2,1-6H3,(H,51,57)(H,52,58)/b31-29-,32-30-,35-33-,36-34+/t37-,38-,39-,40-/m0/s1
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n/an/a 0.136n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...


J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50505967
PNG
(CHEMBL4469420)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
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n/an/a 0.262n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...


J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50505968
PNG
(CHEMBL4462368)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)C12CCC(CC1)(CC2)c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
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n/an/a 0.312n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...


J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50203332
PNG
(CHEMBL3913908)
Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H30Cl2N4O5S/c1-2-38(33,34)32-13-11-31(12-14-32)21-4-6-22(7-5-21)35-16-23-17-36-26(37-23,18-30-10-9-29-19-30)24-8-3-20(27)15-25(24)28/h3-10,15,19,23H,2,11-14,16-18H2,1H3/t23-,26-/m1/s1
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n/an/a 0.730n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 cells using [21-3H]17alpha-hydroxyl-pregenolone as substrate preincubat...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50274157
PNG
(CHEMBL4127656)
Show SMILES CC(C)S(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(F)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C26H28FN3O2S/c1-20(2)33(31,32)30-15-13-29(14-16-30)26-7-5-21(6-8-26)3-4-22-17-24(19-25(27)18-22)23-9-11-28-12-10-23/h3-12,17-20H,13-16H2,1-2H3/b4-3+
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n/an/a 1n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...


Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50274165
PNG
(CHEMBL4126996)
Show SMILES Fc1cc(\C=C\c2ccc(cc2)N2CCN(CC2)S(=O)(=O)C2CC2)cc(c1)-c1ccncc1
Show InChI InChI=1S/C26H26FN3O2S/c27-24-18-21(17-23(19-24)22-9-11-28-12-10-22)2-1-20-3-5-25(6-4-20)29-13-15-30(16-14-29)33(31,32)26-7-8-26/h1-6,9-12,17-19,26H,7-8,13-16H2/b2-1+
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n/an/a 1n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...


Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50274156
PNG
(CHEMBL4128368)
Show SMILES Fc1cc(\C=C\c2ccc(cc2)N2CCN(CC2)S(=O)(=O)C(F)(F)F)cc(c1)-c1ccncc1
Show InChI InChI=1S/C24H21F4N3O2S/c25-22-16-19(15-21(17-22)20-7-9-29-10-8-20)2-1-18-3-5-23(6-4-18)30-11-13-31(14-12-30)34(32,33)24(26,27)28/h1-10,15-17H,11-14H2/b2-1+
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n/an/a 2n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...


Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
5-Lipoxygenase (5-LOX)


(Glycine max (Soybean))
BDBM192705
PNG
(7-(2-hydroxy-3-(6-methoxybenzo[d]thiazol-2-ylamino...)
Show SMILES COc1ccc2nc(NCC(O)COc3ccc4c(C)cc(=O)oc4c3)sc2c1
Show InChI InChI=1S/C21H20N2O5S/c1-12-7-20(25)28-18-8-15(3-5-16(12)18)27-11-13(24)10-22-21-23-17-6-4-14(26-2)9-19(17)29-21/h3-9,13,24H,10-11H2,1-2H3,(H,22,23)
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n/an/a 2.12n/an/an/an/a9.025



Nirma University



Assay Description
It is determined by kinetic mode of spectro-photometric determination method,which was performed by recording the rate of change in absorbance at 234...


Bioorg Chem 67: 130-8 (2016)


Article DOI: 10.1016/j.bioorg.2016.06.004
BindingDB Entry DOI: 10.7270/Q2M907GG
More data for this
Ligand-Target Pair
5-Lipoxygenase (5-LOX)


(Glycine max (Soybean))
BDBM192703
PNG
(7-(3-(6-chlorobenzo[d]thiazol-2-ylamino)-2-hydroxy...)
Show SMILES Cc1cc(=O)oc2cc(OCC(O)CNc3nc4ccc(Cl)cc4s3)ccc12
Show InChI InChI=1S/C20H17ClN2O4S/c1-11-6-19(25)27-17-8-14(3-4-15(11)17)26-10-13(24)9-22-20-23-16-5-2-12(21)7-18(16)28-20/h2-8,13,24H,9-10H2,1H3,(H,22,23)
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n/an/a 2.79n/an/an/an/a9.025



Nirma University



Assay Description
It is determined by kinetic mode of spectro-photometric determination method,which was performed by recording the rate of change in absorbance at 234...


Bioorg Chem 67: 130-8 (2016)


Article DOI: 10.1016/j.bioorg.2016.06.004
BindingDB Entry DOI: 10.7270/Q2M907GG
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50505975
PNG
(CHEMBL4473049)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1cc2ccc3cc(ccc3c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H46N8O6S/c1-21(2)32(45-39(51)53-5)37(49)47-15-7-9-29(47)35-41-19-27(43-35)24-13-14-26-23(17-24)11-12-25-18-31(55-34(25)26)28-20-42-36(44-28)30-10-8-16-48(30)38(50)33(22(3)4)46-40(52)54-6/h11-14,17-22,29-30,32-33H,7-10,15-16H2,1-6H3,(H,45,51)(H,46,52)/b27-24+,31-28+/t29-,30-,32-,33-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 4a infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...


J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
More data for this
Ligand-Target Pair
5-Lipoxygenase (5-LOX)


(Glycine max (Soybean))
BDBM192701
PNG
(7-(2-hydroxy-3-(6-nitrobenzo[d]thiazol-2-ylamino)p...)
Show SMILES Cc1cc(=O)oc2cc(OCC(O)CNc3nc4ccc(cc4s3)[N+]([O-])=O)ccc12
Show InChI InChI=1S/C20H17N3O6S/c1-11-6-19(25)29-17-8-14(3-4-15(11)17)28-10-13(24)9-21-20-22-16-5-2-12(23(26)27)7-18(16)30-20/h2-8,13,24H,9-10H2,1H3,(H,21,22)
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n/an/a 3.24n/an/an/an/a9.025



Nirma University



Assay Description
It is determined by kinetic mode of spectro-photometric determination method,which was performed by recording the rate of change in absorbance at 234...


Bioorg Chem 67: 130-8 (2016)


Article DOI: 10.1016/j.bioorg.2016.06.004
BindingDB Entry DOI: 10.7270/Q2M907GG
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50505961
PNG
(CHEMBL4520756)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)N1CC2CC1CN2c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
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n/an/a 3.70n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...


J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50203339
PNG
(CHEMBL3922888)
Show SMILES Clc1ccc(c(Cl)c1)[C@]1(Cn2ccnc2)OC[C@@H](COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)C2CC2)O1
Show InChI InChI=1S/C27H30Cl2N4O5S/c28-20-1-8-25(26(29)15-20)27(18-31-10-9-30-19-31)37-17-23(38-27)16-36-22-4-2-21(3-5-22)32-11-13-33(14-12-32)39(34,35)24-6-7-24/h1-5,8-10,15,19,23-24H,6-7,11-14,16-18H2/t23-,27-/m1/s1
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n/an/a 3.70n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 cells using [21-3H]17alpha-hydroxyl-pregenolone as substrate preincubat...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50505961
PNG
(CHEMBL4520756)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)N1CC2CC1CN2c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
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n/an/a 4n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated fo...


J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50505981
PNG
(CHEMBL4535441)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(Cl)c([nH]1)-c1ccc-2c(OCC(C)(C)COc3cc(ccc-23)-c2[nH]c(nc2Cl)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)c1
Show InChI InChI=1S/C45H54Cl2N8O8/c1-23(2)33(50-43(58)60-7)41(56)54-17-9-11-29(54)39-48-35(37(46)52-39)25-13-15-27-28-16-14-26(20-32(28)63-22-45(5,6)21-62-31(27)19-25)36-38(47)53-40(49-36)30-12-10-18-55(30)42(57)34(24(3)4)51-44(59)61-8/h13-16,19-20,23-24,29-30,33-34H,9-12,17-18,21-22H2,1-8H3,(H,50,58)(H,51,59)/b28-27-,35-25-,36-26+/t29-,30-,33-,34-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...


J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50274164
PNG
(CHEMBL4129721)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(F)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C25H24FN3O/c1-19(30)28-12-14-29(15-13-28)25-6-4-20(5-7-25)2-3-21-16-23(18-24(26)17-21)22-8-10-27-11-9-22/h2-11,16-18H,12-15H2,1H3/b3-2+
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n/an/a 4.60n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...


Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50505967
PNG
(CHEMBL4469420)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
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n/an/a 4.60n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated fo...


J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM330388
PNG
(US9725436, Entry 7)
Show SMILES Clc1cc(\C=C\c2ccc(cc2)N2CCN(CC2)S(=O)(=O)C2CC2)cc(c1)-c1ccncc1
Show InChI InChI=1S/C26H26ClN3O2S/c27-24-18-21(17-23(19-24)22-9-11-28-12-10-22)2-1-20-3-5-25(6-4-20)29-13-15-30(16-14-29)33(31,32)26-7-8-26/h1-6,9-12,17-19,26H,7-8,13-16H2/b2-1+
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...


Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM330389
PNG
(US9725436, Entry 8)
Show SMILES CC(C)S(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(Cl)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C26H28ClN3O2S/c1-20(2)33(31,32)30-15-13-29(14-16-30)26-7-5-21(6-8-26)3-4-22-17-24(19-25(27)18-22)23-9-11-28-12-10-23/h3-12,17-20H,13-16H2,1-2H3/b4-3+
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n/an/a 5n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...


Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50274155
PNG
(CHEMBL4127131)
Show SMILES FC(F)S(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(F)cc(Cn3ccnc3)c2)cc1
Show InChI InChI=1S/C23H23F3N4O2S/c24-21-14-19(13-20(15-21)16-28-8-7-27-17-28)2-1-18-3-5-22(6-4-18)29-9-11-30(12-10-29)33(31,32)23(25)26/h1-8,13-15,17,23H,9-12,16H2/b2-1+
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...


Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM330384
PNG
(US9725436, Entry 4)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(Cl)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C24H24ClN3O2S/c1-31(29,30)28-14-12-27(13-15-28)24-6-4-19(5-7-24)2-3-20-16-22(18-23(25)17-20)21-8-10-26-11-9-21/h2-11,16-18H,12-15H2,1H3/b3-2+
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...


Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM330383
PNG
(US9725436, Entry 3)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(F)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C24H24FN3O2S/c1-31(29,30)28-14-12-27(13-15-28)24-6-4-19(5-7-24)2-3-20-16-22(18-23(25)17-20)21-8-10-26-11-9-21/h2-11,16-18H,12-15H2,1H3/b3-2+
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n/an/a 5n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...


Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50274147
PNG
(CHEMBL4129859)
Show SMILES FC(F)S(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(Cl)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C24H22ClF2N3O2S/c25-22-16-19(15-21(17-22)20-7-9-28-10-8-20)2-1-18-3-5-23(6-4-18)29-11-13-30(14-12-29)33(31,32)24(26)27/h1-10,15-17,24H,11-14H2/b2-1+
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n/an/a 5n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...


Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50505975
PNG
(CHEMBL4473049)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1cc2ccc3cc(ccc3c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H46N8O6S/c1-21(2)32(45-39(51)53-5)37(49)47-15-7-9-29(47)35-41-19-27(43-35)24-13-14-26-23(17-24)11-12-25-18-31(55-34(25)26)28-20-42-36(44-28)30-10-8-16-48(30)38(50)33(22(3)4)46-40(52)54-6/h11-14,17-22,29-30,32-33H,7-10,15-16H2,1-6H3,(H,45,51)(H,46,52)/b27-24+,31-28+/t29-,30-,32-,33-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated fo...


J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50274162
PNG
(CHEMBL4127399)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(Cl)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C25H24ClN3O/c1-19(30)28-12-14-29(15-13-28)25-6-4-20(5-7-25)2-3-21-16-23(18-24(26)17-21)22-8-10-27-11-9-22/h2-11,16-18H,12-15H2,1H3/b3-2+
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...


Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM330386
PNG
(US9725436, Entry 6)
Show SMILES Fc1cc(\C=C\c2ccc(cc2)N2CCN(CC2)C2=NCCO2)cc(c1)-c1ccncc1
Show InChI InChI=1S/C26H25FN4O/c27-24-18-21(17-23(19-24)22-7-9-28-10-8-22)2-1-20-3-5-25(6-4-20)30-12-14-31(15-13-30)26-29-11-16-32-26/h1-10,17-19H,11-16H2/b2-1+
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...


Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM330391
PNG
(US9725436, Entry 10)
Show SMILES Clc1cc(\C=C\c2ccc(cc2)N2CCN(CC2)C2=NCCO2)cc(c1)-c1ccncc1
Show InChI InChI=1S/C26H25ClN4O/c27-24-18-21(17-23(19-24)22-7-9-28-10-8-22)2-1-20-3-5-25(6-4-20)30-12-14-31(15-13-30)26-29-11-16-32-26/h1-10,17-19H,11-16H2/b2-1+
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...


Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50274166
PNG
(CHEMBL4126956)
Show SMILES FC(F)S(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(F)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C24H22F3N3O2S/c25-22-16-19(15-21(17-22)20-7-9-28-10-8-20)2-1-18-3-5-23(6-4-18)29-11-13-30(14-12-29)33(31,32)24(26)27/h1-10,15-17,24H,11-14H2/b2-1+
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...


Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50274146
PNG
(CHEMBL4126284)
Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(\C=C\c2cc(F)cc(c2)-c2ccncc2)cc1
Show InChI InChI=1S/C25H26FN3O2S/c1-2-32(30,31)29-15-13-28(14-16-29)25-7-5-20(6-8-25)3-4-21-17-23(19-24(26)18-21)22-9-11-27-12-10-22/h3-12,17-19H,2,13-16H2,1H3/b4-3+
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...


Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50274163
PNG
(CHEMBL4128495)
Show SMILES Clc1cc(\C=C\c2ccc(cc2)N2CCN(CC2)S(=O)(=O)CC#N)cc(c1)-c1ccncc1
Show InChI InChI=1S/C25H23ClN4O2S/c26-24-18-21(17-23(19-24)22-7-10-28-11-8-22)2-1-20-3-5-25(6-4-20)29-12-14-30(15-13-29)33(31,32)16-9-27/h1-8,10-11,17-19H,12-16H2/b2-1+
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n/an/a 6n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...


Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
5-Lipoxygenase (5-LOX)


(Glycine max (Soybean))
BDBM192702
PNG
(7-(3-(5-chloro-6-fluorobenzo[d]thiazol-2-ylamino)-...)
Show SMILES Cc1cc(=O)oc2cc(OCC(O)CNc3nc4cc(Cl)c(F)cc4s3)ccc12
Show InChI InChI=1S/C20H16ClFN2O4S/c1-10-4-19(26)28-17-5-12(2-3-13(10)17)27-9-11(25)8-23-20-24-16-6-14(21)15(22)7-18(16)29-20/h2-7,11,25H,8-9H2,1H3,(H,23,24)
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n/an/a 6.16n/an/an/an/a9.025



Nirma University



Assay Description
It is determined by kinetic mode of spectro-photometric determination method,which was performed by recording the rate of change in absorbance at 234...


Bioorg Chem 67: 130-8 (2016)


Article DOI: 10.1016/j.bioorg.2016.06.004
BindingDB Entry DOI: 10.7270/Q2M907GG
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50274149
PNG
(CHEMBL4127240)
Show SMILES Clc1cc(Cn2ccnc2)cc(\C=C\c2ccc(cc2)N2CCN(CC2)S(=O)(=O)c2c[nH]cn2)c1
Show InChI InChI=1S/C25H25ClN6O2S/c26-23-14-21(13-22(15-23)17-30-8-7-27-19-30)2-1-20-3-5-24(6-4-20)31-9-11-32(12-10-31)35(33,34)25-16-28-18-29-25/h1-8,13-16,18-19H,9-12,17H2,(H,28,29)/b2-1+
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n/an/a 6.20n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated fo...


Bioorg Med Chem Lett 28: 2270-2274 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.040
BindingDB Entry DOI: 10.7270/Q2RJ4N0B
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50203337
PNG
(CHEMBL3980889)
Show SMILES CS(=O)(=O)CS(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H30Cl2N4O7S2/c1-40(33,34)19-41(35,36)32-12-10-31(11-13-32)21-3-5-22(6-4-21)37-15-23-16-38-26(39-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17,19H2,1H3/t23-,26-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 cells using [21-3H]17alpha-hydroxyl-pregenolone as substrate preincubat...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50203333
PNG
(CHEMBL3968178)
Show SMILES FC(F)S(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C25H26Cl2F2N4O5S/c26-18-1-6-22(23(27)13-18)25(16-31-8-7-30-17-31)37-15-21(38-25)14-36-20-4-2-19(3-5-20)32-9-11-33(12-10-32)39(34,35)24(28)29/h1-8,13,17,21,24H,9-12,14-16H2/t21-,25-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 cells using [21-3H]17alpha-hydroxyl-pregenolone as substrate preincubat...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50505978
PNG
(CHEMBL4437522)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(Cl)c([nH]1)-c1cc2CCOc3cc(ccc3-c2s1)-c1[nH]c(nc1Cl)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H46Cl2N8O7S/c1-19(2)28(45-39(53)55-5)37(51)49-14-7-9-24(49)35-43-30(33(41)47-35)21-11-12-23-26(17-21)57-16-13-22-18-27(58-32(22)23)31-34(42)48-36(44-31)25-10-8-15-50(25)38(52)29(20(3)4)46-40(54)56-6/h11-12,17-20,24-25,28-29H,7-10,13-16H2,1-6H3,(H,45,53)(H,46,54)/b30-21+,31-27+/t24-,25-,28-,29-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...


J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM50203335
PNG
(CHEMBL3891718)
Show SMILES Cn1ccnc1S(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C28H30Cl2N6O5S/c1-33-10-9-32-27(33)42(37,38)36-14-12-35(13-15-36)22-3-5-23(6-4-22)39-17-24-18-40-28(41-24,19-34-11-8-31-20-34)25-7-2-21(29)16-26(25)30/h2-11,16,20,24H,12-15,17-19H2,1H3/t24-,28-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP21 (unknown origin) overexpressed in human AD293 cells assessed as reduction in 11-deoxycortisol formation preincubated ...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50203342
PNG
(CHEMBL3952032)
Show SMILES Clc1ccc(c(Cl)c1)[C@]1(Cn2ccnc2)OC[C@@H](COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)CC#N)O1
Show InChI InChI=1S/C26H27Cl2N5O5S/c27-20-1-6-24(25(28)15-20)26(18-31-9-8-30-19-31)37-17-23(38-26)16-36-22-4-2-21(3-5-22)32-10-12-33(13-11-32)39(34,35)14-7-29/h1-6,8-9,15,19,23H,10-14,16-18H2/t23-,26-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 cells using [21-3H]17alpha-hydroxyl-pregenolone as substrate preincubat...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50505984
PNG
(CHEMBL4439465)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc-2c(CCc3cc(ccc-23)-c2cnc([nH]2)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)c1
Show InChI InChI=1S/C42H50N8O6/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-21-31(45-37)27-13-15-29-25(19-27)11-12-26-20-28(14-16-30(26)29)32-22-44-38(46-32)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6/h13-16,19-24,33-36H,7-12,17-18H2,1-6H3,(H,47,53)(H,48,54)/b31-27-,32-28+/t33-,34-,35-,36-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated fo...


J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50203341
PNG
(CHEMBL3960724)
Show SMILES Clc1ccc(c(Cl)c1)[C@]1(Cn2ccnc2)OC[C@@H](COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)c2cccs2)O1
Show InChI InChI=1S/C28H28Cl2N4O5S2/c29-21-3-8-25(26(30)16-21)28(19-32-10-9-31-20-32)38-18-24(39-28)17-37-23-6-4-22(5-7-23)33-11-13-34(14-12-33)41(35,36)27-2-1-15-40-27/h1-10,15-16,20,24H,11-14,17-19H2/t24-,28-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 cells using [21-3H]17alpha-hydroxyl-pregenolone as substrate preincubat...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50505965
PNG
(CHEMBL4574210)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1cc2COc3cc(ccc3-c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C39H46N8O7S/c1-20(2)31(44-38(50)52-5)36(48)46-13-7-9-27(46)34-40-17-25(42-34)22-11-12-24-29(15-22)54-19-23-16-30(55-33(23)24)26-18-41-35(43-26)28-10-8-14-47(28)37(49)32(21(3)4)45-39(51)53-6/h11-12,15-18,20-21,27-28,31-32H,7-10,13-14,19H2,1-6H3,(H,44,50)(H,45,51)/b25-22+,30-26+/t27-,28-,31-,32-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 4a infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...


J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50203334
PNG
(CHEMBL3931836)
Show SMILES Clc1ccc(c(Cl)c1)[C@]1(Cn2ccnc2)OC[C@@H](COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)C2CCOCC2)O1
Show InChI InChI=1S/C29H34Cl2N4O6S/c30-22-1-6-27(28(31)17-22)29(20-33-10-9-32-21-33)40-19-25(41-29)18-39-24-4-2-23(3-5-24)34-11-13-35(14-12-34)42(36,37)26-7-15-38-16-8-26/h1-6,9-10,17,21,25-26H,7-8,11-16,18-20H2/t25-,29-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 cells using [21-3H]17alpha-hydroxyl-pregenolone as substrate preincubat...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50505963
PNG
(CHEMBL4465993)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc2c3sc(cc3ccc2c1)-c1cnc([nH]1)[C@@H]1[C@@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C42H48N8O6S/c1-21(2)33(47-41(53)55-5)39(51)49-15-7-8-31(49)37-43-19-29(45-37)24-12-14-28-23(16-24)9-10-26-18-32(57-36(26)28)30-20-44-38(46-30)35-25-11-13-27(17-25)50(35)40(52)34(22(3)4)48-42(54)56-6/h9-10,12,14,16,18-22,25,27,31,33-35H,7-8,11,13,15,17H2,1-6H3,(H,47,53)(H,48,54)/b29-24+,32-30+/t25-,27+,31+,33+,34+,35+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated fo...


J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
More data for this
Ligand-Target Pair
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